###############################
## Generated by checkCIF-DFT ##
###############################

-----------------------------------------------------------------
Comparison Results
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Original:  input.cif
     =>     Structure name: CSD_CIF_ATADUU02

Optimized: output.cif
     =>     Structure name: CSD_CIF_ATADUU02

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-----------------------------------------------------------------
Cartesian Displacement Analysis
-----------------------------------------------------------------
  Atom    Cart. Disp. [Å]    (Cart. Disp.)^2 [Å^2]
  C1         0.0111              0.00012
  C2         0.0067              0.00005
  H1         0.1530              0.02342
  C3         0.0051              0.00003
  C4         0.0185              0.00034
  H2         0.1672              0.02795
  C5         0.0183              0.00034
  C6         0.0133              0.00018
  H3         0.1528              0.02334
  C7         0.0305              0.00093
  C8         0.0102              0.00010
  C9         0.0276              0.00076
  O1         0.0853              0.00727
  O2         0.0243              0.00059
  O3         0.0207              0.00043
  O4         0.0067              0.00005
  O5         0.0285              0.00081
  O6         0.0391              0.00153
  Ca1        0.0000              0.00000
  Ca2        0.0305              0.00093
  O7         0.0551              0.00303
  H4         0.1580              0.02497
  H5         0.1707              0.02915
  O8         0.0730              0.00534
  H6         0.1741              0.03031
  H7         0.2063              0.04257
  O9         0.0400              0.00160
  H8         0.2032              0.04127
  H9         0.1442              0.02078
  O10        0.0316              0.00100
  H10        0.1722              0.02967
  H11        0.1534              0.02353
  O11        0.0922              0.00851   <=   Max. CD for non-H
  H12        0.2009              0.04037
  H13        0.2200              0.04841   <=   Max. CD
  O12        0.0617              0.00380
  H14        0.1640              0.02688
  H15        0.1394              0.01943
-----------------------------------------------------------------
Maximum cartesian displacement = 0.2200 Å  =>   on atom H13
Maximum cartesian displacement for non-H atoms atoms = 0.0922 Å  =>   on atom O11
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Root mean square cartesian displacement (RMSCD) = 0.1135 Å
Root mean square cartesian displacement (RMSCD) for non-H atoms = 0.0405 Å
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Cell Volumes Analysis
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Temperature:
Original: 296 K (value extracted from CIF)
Optimized: 0 K (default value)

------------+--------------------+---------------------+
            | Original Structure | Optimized Structure |
            |      (296 K)       |       (0 K)         |
------------+--------------------+---------------------+
Cell volume |    2805.4550 Å^3   |    2745.7700 Å^3    |  =>   relative difference -2.13%
------------+--------------------+---------------------+

After correction for thermal expansion:
------------+--------------------+---------------------+
            | Original Structure | Optimized Structure |
            |      (296 K)       |       (296 K)       |
------------+--------------------+---------------------+
Cell volume |    2805.4550 Å^3   |    2882.9610 Å^3    |  =>   relative difference +2.76%
------------+--------------------+---------------------+

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Bond Lengths Analysis
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  Bond       Length (1) [Å]       Length (2) [Å]       Abs. Dif. [Å]
  C1-C2         1.3935                1.3883              0.0053
  C1-C6         1.3998                1.3917              0.0081
  C1-C7         1.5135                1.4984              0.0151
  C2-H1         0.9302                1.0799              0.1497
  C2-C3         1.4002                1.3914              0.0087
  C3-C4         1.3966                1.3890              0.0076
  C3-C8         1.5080                1.4972              0.0108
  C4-H2         0.9305                1.0794              0.1488
  C4-C5         1.3982                1.3938              0.0044
  C5-C6         1.4003                1.3913              0.0090
  C5-C9         1.5100                1.4949              0.0151
  C6-H3         0.9304                1.0794              0.1490
  C7-O1         1.2474                1.2607              0.0133
  C7-O2         1.2518                1.2617              0.0099
  C8-O3         1.2465                1.2476              0.0011
  C8-O4         1.2785                1.2759              0.0026
  C9-O5         1.2684                1.2696              0.0012
  C9-O6         1.2610                1.2614              0.0004
  O1-Ca1        2.5909                2.5795              0.0114
  O2-Ca1        2.5350                2.5283              0.0066
  O3-Ca2        2.3167                2.3271              0.0105
  Ca1-O7        2.5143                2.5340              0.0196
  Ca1-O8        2.3747                2.3688              0.0059
  Ca2-O9        2.4283                2.4488              0.0206
  Ca2-O10       2.3561                2.3362              0.0200
  Ca2-O11       2.4652                2.5009              0.0357   <=   Max. abs. difference for non-H
  Ca2-O12       2.4120                2.4302              0.0182
  O7-H4         0.8429                0.9767              0.1338
  O7-H5         0.8383                0.9779              0.1396
  O8-H6         0.8080                0.9768              0.1688
  O8-H7         0.8230                0.9755              0.1525
  O9-H8         0.8160                0.9883              0.1723   <=   Max. abs. difference
  O9-H9         0.8397                0.9791              0.1394
  O10-H10       0.8236                0.9759              0.1523
  O10-H11       0.8207                0.9816              0.1609
  O11-H12       0.8385                0.9719              0.1334
  O11-H13       0.8311                1.0017              0.1706
  O12-H14       0.8412                0.9777              0.1365
  O12-H15       0.8463                0.9819              0.1356
-----------------------------------------------------------------
Maximum absolute bond length difference = 0.1723 Å   =>   bond O9-H8
Maximum absolute bond length difference for non-H atoms = 0.0357 Å   =>   bond Ca2-O11
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Bond Angles Analysis
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   Angle       Value (1) [°]       Value (2) [°]       Abs. Dif. [°]
  C1-C2-H1       119.6964            119.9645             0.2682
  C1-C2-C3       120.6677            120.9669             0.2992
  C1-C6-C5       120.5907            120.8067             0.2160
  C1-C6-H3       119.6892            119.6672             0.0220
  C1-C7-O1       119.8864            119.8186             0.0678
  C1-C7-O2       120.1262            119.8309             0.2953
  C2-C1-C6       119.2728            118.9706             0.3022
  C2-C1-C7       120.0349            120.1380             0.1031
  C2-C3-C4       119.5907            119.4349             0.1557
  C2-C3-C8       119.4243            119.4574             0.0331
  H1-C2-C3       119.6359            119.0524             0.5835
  C3-C4-H2       119.8973            119.3120             0.5853
  C3-C4-C5       120.2941            120.3043             0.0102
  C3-C8-O3       118.5043            118.6502             0.1459
  C3-C8-O4       117.5263            117.6587             0.1325
  C4-C3-C8       120.8307            120.9490             0.1182
  C4-C5-C6       119.4608            119.3926             0.0682
  C4-C5-C9       120.7204            120.9998             0.2794
  H2-C4-C5       119.8087            120.3025             0.4938
  C5-C6-H3       119.7201            119.4917             0.2284
  C5-C9-O5       118.7237            118.7372             0.0134
  C5-C9-O6       118.1443            118.1983             0.0540
  C6-C1-C7       120.5157            120.6986             0.1829
  C6-C5-C9       119.6822            119.4690             0.2132
  C7-O1-Ca1       93.7845             93.2848             0.4997
  C7-O2-Ca1       96.3555             95.6830             0.6724
  C8-O3-Ca2      176.5389            175.9164             0.6225
  O1-C7-O2       119.9189            120.3113             0.3924
  O1-Ca1-O2       49.9153             50.7132             0.7979
  O1-Ca1-O7       68.2688             67.3136             0.9552
  O1-Ca1-O8       98.8701             96.8527             2.0174   <=   Max. abs. difference for non-H
  O2-Ca1-O7      109.8964            111.2189             1.3226
  O2-Ca1-O8       78.6578             79.4258             0.7681
  O3-C8-O4       123.9539            123.6815             0.2724
  O3-Ca2-O9       77.6052             76.7038             0.9014
  O3-Ca2-O10     145.3768            144.0964             1.2804
  O3-Ca2-O11      95.4376             95.0793             0.3583
  O3-Ca2-O12      78.5716             78.4763             0.0953
  O5-C9-O6       123.1303            123.0597             0.0706
  Ca1-O7-H4      103.6193            102.5965             1.0228
  Ca1-O7-H5      105.3035            107.5136             2.2101
  Ca1-O8-H6      127.0817            127.3404             0.2587
  Ca1-O8-H7      124.3978            124.9089             0.5111
  Ca2-O9-H8      122.1556            120.9344             1.2211
  Ca2-O9-H9      119.2909            117.4272             1.8637
  Ca2-O10-H10    122.6475            121.1552             1.4922
  Ca2-O10-H11    125.3437            124.0782             1.2655
  Ca2-O11-H12    126.8803            127.3446             0.4643
  Ca2-O11-H13    114.2306            111.2524             2.9782
  Ca2-O12-H14    114.3723            113.5184             0.8539
  Ca2-O12-H15    123.3541            120.1706             3.1836
  O7-Ca1-O8       81.9214             81.5015             0.4199
  H4-O7-H5       101.9439            104.6826             2.7387
  H6-O8-H7       106.9054            106.8962             0.0092
  O9-Ca2-O10      77.2475             77.7936             0.5461
  O9-Ca2-O11     172.4141            171.3852             1.0289
  O9-Ca2-O12      83.7247             82.8952             0.8294
  H8-O9-H9       105.1217            104.7780             0.3438
  O10-Ca2-O11    110.3382            110.7389             0.4007
  O10-Ca2-O12    121.5356            122.6760             1.1403
  H10-O10-H11    107.5159            108.3762             0.8602
  O11-Ca2-O12     91.9907             93.0174             1.0267
  H12-O11-H13    103.5869            103.7694             0.1826
  H14-O12-H15    101.2389            104.7584             3.5195   <=   Max. abs. difference
-----------------------------------------------------------------
Maximum absolute bond angle difference = 3.5195°   =>   angle H14-O12-H15
Maximum absolute bond angle difference for non-H atoms = 2.0174°   =>   angle O1-Ca1-H15
-----------------------------------------------------------------

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Torsion Angles Analysis
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    Torsion        Value (1) [°]    Value (2) [°]    Abs. Dif. [°]
  C1-C2-C3-C4          0.5550          -0.0639           0.6189
  C1-C2-C3-C8        176.0777         175.4016           0.6761
  C1-C6-C5-C4          1.9632           1.7226           0.2406
  C1-C6-C5-C9       -173.8198        -174.0418           0.2219
  C1-C7-O1-Ca1      -175.3785        -176.8409           1.4624
  C1-C7-O2-Ca1       175.3289         176.8198           1.4909
  C2-C1-C6-C5          1.1809           1.2781           0.0972
  C2-C1-C6-H3       -178.7937        -176.5754           2.2184
  C2-C1-C7-O1        171.7211         169.3474           2.3737
  C2-C1-C7-O2         -5.2692          -8.3863           3.1171
  C2-C3-C4-H2       -177.3399         179.8538           2.8063
  C2-C3-C4-C5          2.6397           3.1213           0.4816
  C2-C3-C8-O3        -17.1509         -16.9675           0.1834
  C2-C3-C8-O4        164.2228         164.1140           0.1087
  H1-C2-C1-C6        177.5161         176.4041           1.1120
  H1-C2-C1-C7          2.3197           1.4132           0.9065
  H1-C2-C3-C4       -179.4096        -178.6003           0.8092
  H1-C2-C3-C8         -3.8868          -3.1348           0.7520
  C3-C2-C1-C6         -2.4484          -2.1190           0.3294
  C3-C2-C1-C7       -177.6449        -177.1100           0.5349
  C3-C4-C5-C6         -3.8807          -3.9394           0.0587
  C3-C4-C5-C9        171.8575         171.7583           0.0992
  C3-C8-O3-Ca2      -150.6397        -165.6346          14.9949   <=   Max. abs. difference
  C4-C3-C8-O3        158.3150         158.4276           0.1126
  C4-C3-C8-O4        -20.3114         -20.4909           0.1794
  C4-C5-C6-H3       -178.0622         179.5798           2.3580
  C4-C5-C9-O5          9.3077           8.0144           1.2933
  C4-C5-C9-O6       -170.2392        -171.2138           0.9746
  H2-C4-C3-C8          7.2018           4.4577           2.7440
  H2-C4-C5-C6        176.0989         179.3606           3.2617
  H2-C4-C5-C9         -8.1629          -4.9416           3.2212
  C5-C4-C3-C8       -172.8186        -172.2748           0.5438
  C5-C6-C1-C7        176.3537         176.2401           0.1135
  C6-C1-C7-O1         -3.4150          -5.5559           2.1410
  C6-C1-C7-O2        179.5947         176.7103           2.8844
  C6-C5-C9-O5       -174.9634        -176.2910           1.3276
  C6-C5-C9-O6          5.4897           4.4808           1.0089
  H3-C6-C1-C7         -3.6209          -1.6133           2.0076
  H3-C6-C5-C9          6.1548           3.8154           2.3394
  C7-O1-Ca1-O2        -0.9051          -0.4908           0.4143
  C7-O1-Ca1-O7       143.6124         147.5937           3.9813
  C7-O1-Ca1-O8        66.0465          69.8078           3.7613
  C7-O2-Ca1-O1         0.9055           0.4920           0.4135
  C7-O2-Ca1-O7       -34.0842         -31.0577           3.0266
  C7-O2-Ca1-O8      -111.0798        -107.5398           3.5400
  C8-O3-Ca2-O9      -139.2059        -124.8379          14.3681
  C8-O3-Ca2-O10      176.5253        -170.6591          12.8156
  C8-O3-Ca2-O11       37.7316          52.5383          14.8067
  C8-O3-Ca2-O12      -53.2057         -39.5141          13.6917
  O1-C7-O2-Ca1        -1.6605          -0.9026           0.7579
  O1-Ca1-O7-H4       -47.3869         -43.1003           4.2866
  O1-Ca1-O7-H5      -154.0693        -153.1512           0.9181
  O1-Ca1-O8-H6       -45.6637         -51.5252           5.8615
  O1-Ca1-O8-H7       117.9150         116.4794           1.4356
  O2-C7-O1-Ca1         1.6181           0.8818           0.7363
  O2-Ca1-O7-H4       -19.2037         -17.0640           2.1397
  O2-Ca1-O7-H5      -125.8861        -127.1150           1.2289
  O2-Ca1-O8-H6         0.2294          -3.6858           3.9152
  O2-Ca1-O8-H7       163.8081         164.3188           0.5107
  O3-Ca2-O9-H8       161.0423         157.8237           3.2186
  O3-Ca2-O9-H9        26.1352          27.5798           1.4446
  O3-Ca2-O10-H10     -25.6904         -19.6066           6.0838
  O3-Ca2-O10-H11     127.5090         129.0148           1.5059
  O3-Ca2-O11-H12     111.0481         111.7655           0.7174
  O3-Ca2-O11-H13    -117.6722        -120.0644           2.3922
  O3-Ca2-O12-H14      35.3270          33.2732           2.0538
  O3-Ca2-O12-H15     158.9940         158.3270           0.6670
  O4-C8-O3-Ca2        27.8918          13.2142          14.6776
  O7-Ca1-O8-H6      -112.0454        -117.2744           5.2291
  O7-Ca1-O8-H7        51.5333          50.7302           0.8031
  H4-O7-Ca1-O8        55.5707          58.0407           2.4700
  H5-O7-Ca1-O8       -51.1117         -52.0103           0.8986
  O9-Ca2-O10-H10     -70.0369         -65.1751           4.8618
  O9-Ca2-O10-H11      83.1624          83.4463           0.2839
  O9-Ca2-O11-H12     134.3309         129.0689           5.2621
  O9-Ca2-O11-H13     -94.3894        -102.7610           8.3716
  O9-Ca2-O12-H14     113.9023         111.0852           2.8171
  O9-Ca2-O12-H15    -122.4307        -123.8610           1.4303
  H8-O9-Ca2-O10      -42.9511         -47.6624           4.7113
  H8-O9-Ca2-O11      137.2839         140.1003           2.8164
  H8-O9-Ca2-O12       81.4079          78.0426           3.3653
  H9-O9-Ca2-O10     -177.8582        -177.9063           0.0481
  H9-O9-Ca2-O11        2.3767           9.8563           7.4796
  H9-O9-Ca2-O12      -53.4992         -52.2013           1.2979
  O10-Ca2-O11-H12    -45.4247         -42.8160           2.6087
  O10-Ca2-O11-H13     85.8550          85.3542           0.5009
  O10-Ca2-O12-H14   -175.2469        -178.3704           3.1234
  O10-Ca2-O12-H15    -51.5800         -53.3166           1.7366
  H10-O10-Ca2-O11    109.9300         113.5853           3.6553
  H10-O10-Ca2-O12   -144.3504        -138.3717           5.9787
  H11-O10-Ca2-O11    -96.8707         -97.7933           0.9227
  H11-O10-Ca2-O12      8.8489          10.2497           1.4007
  O11-Ca2-O12-H14    -59.8199         -61.3001           1.4802
  O11-Ca2-O12-H15     63.8471          63.7537           0.0933
  H12-O11-Ca2-O12   -170.2463        -169.5467           0.6997
  H13-O11-Ca2-O12    -38.9667         -41.3765           2.4098
-----------------------------------------------------------------
Maximum absolute torsion angle difference = 14.9949°   =>   torsion C3-C8-O3-Ca2
Maximum absolute torsion angle difference for non-H atoms = 14.9949°   =>   torsion C3-C8-O3-Ca2
-----------------------------------------------------------------


