# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul 10 06:28:15 2020
#   Inital geometry file: a 240 line input string
#   Ligand name: methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc2ccc(cc2)c3ccccn3)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 DR7  DR7  'methyl [(1S,4S,5S,10S)-4-benzyl-1,10-di-tert-butyl-5-hydroxy-2,9,12-trioxo-7-(4-pyridin-2-ylbenzyl)-13-oxa-3,7,8,11-tetraazatetradec-1-yl]carbamate (non-preferred name)'  ligand  103  51  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DR7
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 DR7  CAA   C  CH3   0  -0.417    9.5823   1.1829   1.2548
 DR7  OBI   O  O2    0  -0.480    8.5156   1.3056   0.3228
 DR7  CBK   C  C     0   0.763    7.3021   1.5601   0.8219
 DR7  OAI   O  O     0  -0.517    7.0683   1.6617   2.0088
 DR7  N     N  NH1   0  -0.654    6.4051   1.7057  -0.1721
 DR7  CA    C  CH1   0  -0.181    4.9879   1.8466   0.0578
 DR7  CB    C  CT    0  -0.085    4.4509   3.2358  -0.3787
 DR7  CAE   C  CH3   0  -0.649    4.7530   3.5392  -1.8466
 DR7  CG2   C  CH3   0  -0.666    2.9400   3.2941  -0.1485
 DR7  CG1   C  CH3   0  -0.644    5.1256   4.2963   0.4942
 DR7  C     C  C     0   0.586    4.3010   0.6748  -0.6434
 DR7  O     O  O     0  -0.480    4.6206   0.3439  -1.7746
 DR7  NBG   N  NH1   0  -0.637    3.3542   0.0499   0.0770
 DR7  CBT   C  CH1   0  -0.094    2.7482  -1.2045  -0.3105
 DR7  CBA   C  CH2   0  -0.522    3.3435  -2.3638   0.5073
 DR7  CBO   C  CR6   0   0.146    4.8394  -2.4181   0.3869
 DR7  CAT   C  CR16  0  -0.312    5.6534  -1.8176   1.3434
 DR7  CAP   C  CR16  0  -0.234    7.0350  -1.8162   1.2051
 DR7  CAN   C  CR16  0  -0.271    7.6251  -2.4158   0.1018
 DR7  CAQ   C  CR16  0  -0.243    6.8234  -3.0212  -0.8579
 DR7  CAU   C  CR16  0  -0.297    5.4434  -3.0200  -0.7143
 DR7  CBS   C  CH1   0   0.042    1.2292  -1.1498  -0.1808
 DR7  OAM   O  OH1   0  -0.677    0.8979  -0.8696   1.1611
 DR7  CBC   C  CH2   0  -0.320    0.6292  -0.1069  -1.1038
 DR7  NBW   N  NT    0  -0.314   -0.8240  -0.0347  -0.9583
 DR7  NBH   N  NH1   0  -0.490   -1.4232  -1.1123  -1.5946
 DR7  CBN   C  C     0   0.554   -2.4974  -1.8062  -1.1433
 DR7  OAL   O  O     0  -0.468   -3.1488  -2.4802  -1.9252
 DR7  CBV   C  CH1   0  -0.135   -2.8457  -1.7840   0.3420
 DR7  CBY   C  CT    0  -0.088   -2.6022  -3.1768   1.0132
 DR7  CAH   C  CH3   0  -0.675   -1.1975  -3.6799   0.6822
 DR7  CAF   C  CH3   0  -0.643   -2.6926  -3.0122   2.5333
 DR7  CAG   C  CH3   0  -0.652   -3.6301  -4.2240   0.5812
 DR7  NBF   N  NH1   0  -0.655   -4.2193  -1.3532   0.4391
 DR7  CBL   C  C     0   0.783   -4.6999  -0.5862   1.4368
 DR7  OAJ   O  O     0  -0.517   -4.0436  -0.0626   2.3123
 DR7  OBJ   O  O2    0  -0.478   -6.0299  -0.4830   1.3397
 DR7  CAB   C  CH3   0  -0.419   -6.6925   0.2920   2.3286
 DR7  CBB   C  CH2   0  -0.373   -1.3299   1.2355  -1.5065
 DR7  CBP   C  CR6   0   0.107   -2.8020   1.4203  -1.2930
 DR7  CAW   C  CR16  0  -0.263   -3.2717   2.0739  -0.1589
 DR7  CAY   C  CR16  0  -0.283   -4.6274   2.2705   0.0372
 DR7  CAX   C  CR16  0  -0.278   -3.7274   0.9669  -2.2279
 DR7  CAZ   C  CR16  0  -0.301   -5.0867   1.1287  -2.0182
 DR7  CBQ   C  CR6   0   0.077   -5.5563   1.7776  -0.8776
 DR7  CBR   C  CR6   0   0.213   -7.0024   1.9360  -0.6216
 DR7  CAV   C  CR16  0  -0.325   -7.9240   0.9922  -1.0752
 DR7  CAR   C  CR16  0  -0.157   -9.2655   1.1696  -0.7849
 DR7  CAO   C  CR16  0  -0.325   -9.6523   2.2768  -0.0445
 DR7  CAS   C  CR16  0  -0.079   -8.6637   3.1549   0.3729
 DR7  NBD   N  N     0  -0.423   -7.3772   2.9942   0.0955
 DR7  HAA1  H  HCH3  0   0.235    9.7147   2.0929   1.8403
 DR7  HAA2  H  HCH3  0   0.229    9.4354   0.3419   1.9329
 DR7  HAA3  H  HCH3  0   0.248   10.4764   1.0081   0.6628
 DR7  HN    H  HNH1  0   0.394    6.7005   1.4949  -1.1132
 DR7  HA    H  HCH1  0   0.272    4.8259   1.7639   1.1345
 DR7  HAE1  H  HCH3  0   0.235    4.2735   2.8346  -2.5251
 DR7  HAE2  H  HCH3  0   0.229    4.3861   4.5367  -2.0942
 DR7  HAE3  H  HCH3  0   0.223    5.8256   3.5334  -2.0479
 DR7  HG21  H  HCH3  0   0.230    2.6739   3.0305   0.8778
 DR7  HG22  H  HCH3  0   0.240    2.5733   4.3051  -0.3341
 DR7  HG23  H  HCH3  0   0.233    2.3941   2.6272  -0.8181
 DR7  HG11  H  HCH3  0   0.231    6.2067   4.3075   0.3504
 DR7  HG12  H  HCH3  0   0.232    4.7510   5.2881   0.2348
 DR7  HG13  H  HCH3  0   0.227    4.9274   4.1324   1.5553
 DR7  HBG   H  HNH1  0   0.395    3.1877   0.3611   1.0218
 DR7  HBT   H  HCH1  0   0.276    2.9820  -1.3695  -1.3635
 DR7  HBA1  H  HCH2  0   0.256    3.0569  -2.2562   1.5562
 DR7  HBA2  H  HCH2  0   0.255    2.8969  -3.2954   0.1497
 DR7  HAT   H  HCR6  0   0.243    5.2040  -1.3457   2.2091
 DR7  HAP   H  HCR6  0   0.247    7.6475  -1.3491   1.9657
 DR7  HAN   H  HCR6  0   0.249    8.7020  -2.4165  -0.0087
 DR7  HAQ   H  HCR6  0   0.251    7.2743  -3.4951  -1.7205
 DR7  HAU   H  HCR6  0   0.242    4.8265  -3.4917  -1.4709
 DR7  HBS   H  HCH1  0   0.225    0.8517  -2.1387  -0.4774
 DR7  HAM   H  HOH1  0   0.452    0.0281  -0.4526   1.1624
 DR7  HBC1  H  HCH2  0   0.256    1.0256   0.8735  -0.8349
 DR7  HBC2  H  HCH2  0   0.241    0.9269  -0.3009  -2.1441
 DR7  HBH   H  HNH1  0   0.381   -1.2764  -1.1778  -2.6006
 DR7  HBV   H  HCH1  0   0.262   -2.2295  -1.0435   0.8510
 DR7  HAH1  H  HCH3  0   0.236   -0.4377  -2.9743   1.0168
 DR7  HAH2  H  HCH3  0   0.239   -1.0092  -4.6224   1.1991
 DR7  HAH3  H  HCH3  0   0.232   -1.0542  -3.8667  -0.3835
 DR7  HAF1  H  HCH3  0   0.232   -3.6938  -2.7403   2.8664
 DR7  HAF2  H  HCH3  0   0.230   -2.4380  -3.9572   3.0172
 DR7  HAF3  H  HCH3  0   0.222   -1.9968  -2.2549   2.8993
 DR7  HAG1  H  HCH3  0   0.238   -3.5947  -4.4306  -0.4864
 DR7  HAG2  H  HCH3  0   0.226   -3.4299  -5.1602   1.1065
 DR7  HAG3  H  HCH3  0   0.222   -4.6473  -3.9253   0.8387
 DR7  HBF   H  HNH1  0   0.393   -4.8780  -1.7490  -0.2131
 DR7  HAB1  H  HCH3  0   0.240   -6.5881  -0.1482   3.3213
 DR7  HAB2  H  HCH3  0   0.228   -6.3310   1.3197   2.3545
 DR7  HAB3  H  HCH3  0   0.242   -7.7428   0.2950   2.0487
 DR7  HBB1  H  HCH2  0   0.267   -0.7865   2.0351  -1.0022
 DR7  HBB2  H  HCH2  0   0.244   -1.0922   1.3092  -2.5774
 DR7  HAW   H  HCR6  0   0.246   -2.5697   2.4436   0.5786
 DR7  HAY   H  HCR6  0   0.253   -4.9714   2.7907   0.9213
 DR7  HAX   H  HCR6  0   0.251   -3.3863   0.4915  -3.1397
 DR7  HAZ   H  HCR6  0   0.252   -5.7797   0.7678  -2.7680
 DR7  HAV   H  HCR6  0   0.266   -7.5964   0.1207  -1.6249
 DR7  HAR   H  HCR6  0   0.274   -9.9971   0.4468  -1.1218
 DR7  HAO   H  HCR6  0   0.271  -10.6878   2.4557   0.2095
 DR7  HAS   H  HCR6  0   0.261   -8.9235   4.0307   0.9576

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 DR7  CAA  OBI   single    1.422  0.020  1.422
 DR7  CAA  HAA1  single    0.970  0.020  1.090
 DR7  CAA  HAA2  single    0.970  0.020  1.090
 DR7  CAA  HAA3  single    0.970  0.020  1.090
 DR7  OBI  CBK   single    1.337  0.020  1.337
 DR7  CBK  OAI   double    1.214  0.020  1.214
 DR7  CBK  N     single    1.347  0.020  1.347
 DR7  N    CA    single    1.443  0.020  1.443
 DR7  N    HN    single    0.860  0.020  1.020
 DR7  CA   CB    single    1.552  0.020  1.552
 DR7  CA   C     single    1.529  0.020  1.529
 DR7  CA   HA    single    0.970  0.020  1.090
 DR7  CB   CAE   single    1.529  0.020  1.529
 DR7  CB   CG2   single    1.529  0.020  1.529
 DR7  CB   CG1   single    1.530  0.020  1.530
 DR7  CAE  HAE1  single    0.970  0.020  1.090
 DR7  CAE  HAE2  single    0.970  0.020  1.090
 DR7  CAE  HAE3  single    0.970  0.020  1.090
 DR7  CG2  HG21  single    0.970  0.020  1.090
 DR7  CG2  HG22  single    0.970  0.020  1.090
 DR7  CG2  HG23  single    0.970  0.020  1.090
 DR7  CG1  HG11  single    0.970  0.020  1.090
 DR7  CG1  HG12  single    0.970  0.020  1.090
 DR7  CG1  HG13  single    0.970  0.020  1.090
 DR7  C    O     double    1.221  0.020  1.221
 DR7  C    NBG   single    1.344  0.020  1.344
 DR7  NBG  CBT   single    1.446  0.020  1.446
 DR7  NBG  HBG   single    0.860  0.020  1.020
 DR7  CBT  CBA   single    1.539  0.020  1.539
 DR7  CBT  CBS   single    1.525  0.020  1.525
 DR7  CBT  HBT   single    0.970  0.020  1.090
 DR7  CBA  CBO   single    1.502  0.020  1.502
 DR7  CBA  HBA1  single    0.970  0.020  1.090
 DR7  CBA  HBA2  single    0.970  0.020  1.090
 DR7  CBO  CAT   aromatic  1.392  0.020  1.392
 DR7  CBO  CAU   aromatic  1.393  0.020  1.393
 DR7  CAT  CAP   aromatic  1.389  0.020  1.389
 DR7  CAT  HAT   single    0.930  0.020  1.080
 DR7  CAP  CAN   aromatic  1.387  0.020  1.387
 DR7  CAP  HAP   single    0.930  0.020  1.080
 DR7  CAN  CAQ   aromatic  1.389  0.020  1.389
 DR7  CAN  HAN   single    0.930  0.020  1.080
 DR7  CAQ  CAU   aromatic  1.387  0.020  1.387
 DR7  CAQ  HAQ   single    0.930  0.020  1.080
 DR7  CAU  HAU   single    0.930  0.020  1.080
 DR7  CBS  OAM   single    1.410  0.020  1.410
 DR7  CBS  CBC   single    1.516  0.020  1.516
 DR7  CBS  HBS   single    0.970  0.020  1.090
 DR7  OAM  HAM   single    0.850  0.020  0.980
 DR7  CBC  NBW   single    1.462  0.020  1.462
 DR7  CBC  HBC1  single    0.970  0.020  1.090
 DR7  CBC  HBC2  single    0.970  0.020  1.090
 DR7  NBW  NBH   single    1.388  0.020  1.388
 DR7  NBW  CBB   single    1.473  0.020  1.473
 DR7  NBH  CBN   single    1.356  0.020  1.356
 DR7  NBH  HBH   single    0.890  0.020  1.040
 DR7  CBN  OAL   double    1.221  0.020  1.221
 DR7  CBN  CBV   single    1.526  0.020  1.526
 DR7  CBV  CBY   single    1.565  0.020  1.565
 DR7  CBV  NBF   single    1.443  0.020  1.443
 DR7  CBV  HBV   single    0.970  0.020  1.090
 DR7  CBY  CAH   single    1.528  0.020  1.528
 DR7  CBY  CAF   single    1.532  0.020  1.532
 DR7  CBY  CAG   single    1.530  0.020  1.530
 DR7  CAH  HAH1  single    0.970  0.020  1.090
 DR7  CAH  HAH2  single    0.970  0.020  1.090
 DR7  CAH  HAH3  single    0.970  0.020  1.090
 DR7  CAF  HAF1  single    0.970  0.020  1.090
 DR7  CAF  HAF2  single    0.970  0.020  1.090
 DR7  CAF  HAF3  single    0.970  0.020  1.090
 DR7  CAG  HAG1  single    0.970  0.020  1.090
 DR7  CAG  HAG2  single    0.970  0.020  1.090
 DR7  CAG  HAG3  single    0.970  0.020  1.090
 DR7  NBF  CBL   single    1.347  0.020  1.347
 DR7  NBF  HBF   single    0.860  0.020  1.020
 DR7  CBL  OAJ   double    1.213  0.020  1.213
 DR7  CBL  OBJ   single    1.338  0.020  1.338
 DR7  OBJ  CAB   single    1.420  0.020  1.420
 DR7  CAB  HAB1  single    0.970  0.020  1.090
 DR7  CAB  HAB2  single    0.970  0.020  1.090
 DR7  CAB  HAB3  single    0.970  0.020  1.090
 DR7  CBB  CBP   single    1.499  0.020  1.499
 DR7  CBB  HBB1  single    0.970  0.020  1.090
 DR7  CBB  HBB2  single    0.970  0.020  1.090
 DR7  CBP  CAW   aromatic  1.391  0.020  1.391
 DR7  CBP  CAX   aromatic  1.391  0.020  1.391
 DR7  CAW  CAY   aromatic  1.384  0.020  1.384
 DR7  CAW  HAW   single    0.930  0.020  1.080
 DR7  CAY  CBQ   aromatic  1.394  0.020  1.394
 DR7  CAY  HAY   single    0.930  0.020  1.080
 DR7  CAX  CAZ   aromatic  1.385  0.020  1.385
 DR7  CAX  HAX   single    0.930  0.020  1.080
 DR7  CAZ  CBQ   aromatic  1.394  0.020  1.394
 DR7  CAZ  HAZ   single    0.930  0.020  1.080
 DR7  CBQ  CBR   single    1.477  0.020  1.477
 DR7  CBR  CAV   aromatic  1.395  0.020  1.395
 DR7  CBR  NBD   aromatic  1.332  0.020  1.332
 DR7  CAV  CAR   aromatic  1.384  0.020  1.384
 DR7  CAV  HAV   single    0.930  0.020  1.080
 DR7  CAR  CAO   aromatic  1.387  0.020  1.387
 DR7  CAR  HAR   single    0.930  0.020  1.080
 DR7  CAO  CAS   aromatic  1.387  0.020  1.387
 DR7  CAO  HAO   single    0.930  0.020  1.080
 DR7  CAS  NBD   aromatic  1.326  0.020  1.326
 DR7  CAS  HAS   single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 DR7  HAA3  CAA  HAA2  109.00  3.000
 DR7  HAA3  CAA  HAA1  109.08  3.000
 DR7  HAA2  CAA  HAA1  109.04  3.000
 DR7  HAA3  CAA  OBI   105.91  3.000
 DR7  HAA2  CAA  OBI   111.91  3.000
 DR7  HAA1  CAA  OBI   111.79  3.000
 DR7  CBK   OBI  CAA   116.92  3.000
 DR7  N     CBK  OAI   125.75  3.000
 DR7  N     CBK  OBI   110.47  3.000
 DR7  OAI   CBK  OBI   123.78  3.000
 DR7  HN    N    CA    117.19  3.000
 DR7  HN    N    CBK   118.09  3.000
 DR7  CA    N    CBK   123.18  3.000
 DR7  HA    CA   C     109.13  3.000
 DR7  HA    CA   CB    107.08  3.000
 DR7  C     CA   CB    113.68  3.000
 DR7  HA    CA   N     107.19  3.000
 DR7  C     CA   N     107.07  3.000
 DR7  CB    CA   N     112.49  3.000
 DR7  CG1   CB   CG2   108.86  3.000
 DR7  CG1   CB   CAE   108.84  3.000
 DR7  CG2   CB   CAE   109.40  3.000
 DR7  CG1   CB   CA    107.90  3.000
 DR7  CG2   CB   CA    109.49  3.000
 DR7  CAE   CB   CA    112.28  3.000
 DR7  HAE3  CAE  HAE2  107.06  3.000
 DR7  HAE3  CAE  HAE1  108.31  3.000
 DR7  HAE2  CAE  HAE1  107.57  3.000
 DR7  HAE3  CAE  CB    111.73  3.000
 DR7  HAE2  CAE  CB    109.44  3.000
 DR7  HAE1  CAE  CB    112.50  3.000
 DR7  HG23  CG2  HG22  107.08  3.000
 DR7  HG23  CG2  HG21  107.89  3.000
 DR7  HG22  CG2  HG21  107.54  3.000
 DR7  HG23  CG2  CB    112.24  3.000
 DR7  HG22  CG2  CB    109.98  3.000
 DR7  HG21  CG2  CB    111.88  3.000
 DR7  HG13  CG1  HG12  107.76  3.000
 DR7  HG13  CG1  HG11  108.03  3.000
 DR7  HG12  CG1  HG11  107.43  3.000
 DR7  HG13  CG1  CB    111.73  3.000
 DR7  HG12  CG1  CB    110.05  3.000
 DR7  HG11  CG1  CB    111.65  3.000
 DR7  NBG   C    O     123.71  3.000
 DR7  NBG   C    CA    115.28  3.000
 DR7  O     C    CA    121.00  3.000
 DR7  HBG   NBG  CBT   116.71  3.000
 DR7  HBG   NBG  C     118.36  3.000
 DR7  CBT   NBG  C     123.71  3.000
 DR7  HBT   CBT  CBS   107.51  3.000
 DR7  HBT   CBT  CBA   108.42  3.000
 DR7  CBS   CBT  CBA   111.54  3.000
 DR7  HBT   CBT  NBG   107.45  3.000
 DR7  CBS   CBT  NBG   111.31  3.000
 DR7  CBA   CBT  NBG   110.43  3.000
 DR7  HBA2  CBA  HBA1  106.90  3.000
 DR7  HBA2  CBA  CBO   110.48  3.000
 DR7  HBA1  CBA  CBO   109.99  3.000
 DR7  HBA2  CBA  CBT   108.07  3.000
 DR7  HBA1  CBA  CBT   109.54  3.000
 DR7  CBO   CBA  CBT   111.72  3.000
 DR7  CAU   CBO  CAT   118.43  3.000
 DR7  CAU   CBO  CBA   120.73  3.000
 DR7  CAT   CBO  CBA   120.78  3.000
 DR7  HAT   CAT  CAP   119.46  3.000
 DR7  HAT   CAT  CBO   119.63  3.000
 DR7  CAP   CAT  CBO   120.92  3.000
 DR7  HAP   CAP  CAN   120.30  3.000
 DR7  HAP   CAP  CAT   119.57  3.000
 DR7  CAN   CAP  CAT   120.13  3.000
 DR7  HAN   CAN  CAQ   120.22  3.000
 DR7  HAN   CAN  CAP   120.30  3.000
 DR7  CAQ   CAN  CAP   119.48  3.000
 DR7  HAQ   CAQ  CAU   119.81  3.000
 DR7  HAQ   CAQ  CAN   120.05  3.000
 DR7  CAU   CAQ  CAN   120.14  3.000
 DR7  HAU   CAU  CAQ   119.56  3.000
 DR7  HAU   CAU  CBO   119.54  3.000
 DR7  CAQ   CAU  CBO   120.90  3.000
 DR7  HBS   CBS  CBC   108.58  3.000
 DR7  HBS   CBS  OAM   110.78  3.000
 DR7  CBC   CBS  OAM   110.46  3.000
 DR7  HBS   CBS  CBT   106.66  3.000
 DR7  CBC   CBS  CBT   111.52  3.000
 DR7  OAM   CBS  CBT   108.78  3.000
 DR7  HAM   OAM  CBS   107.40  3.000
 DR7  HBC2  CBC  HBC1  107.07  3.000
 DR7  HBC2  CBC  NBW   111.84  3.000
 DR7  HBC1  CBC  NBW   106.99  3.000
 DR7  HBC2  CBC  CBS   110.34  3.000
 DR7  HBC1  CBC  CBS   108.91  3.000
 DR7  NBW   CBC  CBS   111.50  3.000
 DR7  CBB   NBW  NBH   110.53  3.000
 DR7  CBB   NBW  CBC   110.30  3.000
 DR7  NBH   NBW  CBC   110.19  3.000
 DR7  HBH   NBH  CBN   114.20  3.000
 DR7  HBH   NBH  NBW   116.14  3.000
 DR7  CBN   NBH  NBW   125.93  3.000
 DR7  CBV   CBN  OAL   120.66  3.000
 DR7  CBV   CBN  NBH   119.83  3.000
 DR7  OAL   CBN  NBH   119.47  3.000
 DR7  HBV   CBV  NBF   107.70  3.000
 DR7  HBV   CBV  CBY   108.45  3.000
 DR7  NBF   CBV  CBY   112.64  3.000
 DR7  HBV   CBV  CBN   109.61  3.000
 DR7  NBF   CBV  CBN   106.69  3.000
 DR7  CBY   CBV  CBN   111.65  3.000
 DR7  CAG   CBY  CAF   108.31  3.000
 DR7  CAG   CBY  CAH   109.33  3.000
 DR7  CAF   CBY  CAH   107.73  3.000
 DR7  CAG   CBY  CBV   112.55  3.000
 DR7  CAF   CBY  CBV   108.71  3.000
 DR7  CAH   CBY  CBV   110.06  3.000
 DR7  HAH3  CAH  HAH2  106.98  3.000
 DR7  HAH3  CAH  HAH1  108.62  3.000
 DR7  HAH2  CAH  HAH1  107.06  3.000
 DR7  HAH3  CAH  CBY   112.86  3.000
 DR7  HAH2  CAH  CBY   109.89  3.000
 DR7  HAH1  CAH  CBY   111.18  3.000
 DR7  HAF3  CAF  HAF2  107.65  3.000
 DR7  HAF3  CAF  HAF1  108.06  3.000
 DR7  HAF2  CAF  HAF1  107.14  3.000
 DR7  HAF3  CAF  CBY   111.70  3.000
 DR7  HAF2  CAF  CBY   109.46  3.000
 DR7  HAF1  CAF  CBY   112.61  3.000
 DR7  HAG3  CAG  HAG2  106.99  3.000
 DR7  HAG3  CAG  HAG1  108.29  3.000
 DR7  HAG2  CAG  HAG1  107.65  3.000
 DR7  HAG3  CAG  CBY   111.87  3.000
 DR7  HAG2  CAG  CBY   109.14  3.000
 DR7  HAG1  CAG  CBY   112.66  3.000
 DR7  HBF   NBF  CBL   118.01  3.000
 DR7  HBF   NBF  CBV   117.47  3.000
 DR7  CBL   NBF  CBV   124.02  3.000
 DR7  OBJ   CBL  OAJ   123.85  3.000
 DR7  OBJ   CBL  NBF   110.18  3.000
 DR7  OAJ   CBL  NBF   125.97  3.000
 DR7  CAB   OBJ  CBL   117.09  3.000
 DR7  HAB3  CAB  HAB2  108.91  3.000
 DR7  HAB3  CAB  HAB1  109.14  3.000
 DR7  HAB2  CAB  HAB1  109.09  3.000
 DR7  HAB3  CAB  OBJ   105.84  3.000
 DR7  HAB2  CAB  OBJ   112.11  3.000
 DR7  HAB1  CAB  OBJ   111.64  3.000
 DR7  HBB2  CBB  HBB1  107.07  3.000
 DR7  HBB2  CBB  CBP   110.05  3.000
 DR7  HBB1  CBB  CBP   109.46  3.000
 DR7  HBB2  CBB  NBW   110.25  3.000
 DR7  HBB1  CBB  NBW   106.80  3.000
 DR7  CBP   CBB  NBW   112.99  3.000
 DR7  CAX   CBP  CAW   118.45  3.000
 DR7  CAX   CBP  CBB   121.15  3.000
 DR7  CAW   CBP  CBB   120.38  3.000
 DR7  HAW   CAW  CAY   119.34  3.000
 DR7  HAW   CAW  CBP   119.79  3.000
 DR7  CAY   CAW  CBP   120.88  3.000
 DR7  HAY   CAY  CBQ   119.64  3.000
 DR7  HAY   CAY  CAW   119.70  3.000
 DR7  CBQ   CAY  CAW   120.64  3.000
 DR7  HAX   CAX  CAZ   119.19  3.000
 DR7  HAX   CAX  CBP   119.94  3.000
 DR7  CAZ   CAX  CBP   120.87  3.000
 DR7  HAZ   CAZ  CBQ   120.41  3.000
 DR7  HAZ   CAZ  CAX   118.97  3.000
 DR7  CBQ   CAZ  CAX   120.60  3.000
 DR7  CBR   CBQ  CAZ   121.44  3.000
 DR7  CBR   CBQ  CAY   120.05  3.000
 DR7  CAZ   CBQ  CAY   118.51  3.000
 DR7  NBD   CBR  CAV   121.78  3.000
 DR7  NBD   CBR  CBQ   117.00  3.000
 DR7  CAV   CBR  CBQ   121.19  3.000
 DR7  HAV   CAV  CAR   120.24  3.000
 DR7  HAV   CAV  CBR   120.69  3.000
 DR7  CAR   CAV  CBR   119.04  3.000
 DR7  HAR   CAR  CAO   120.72  3.000
 DR7  HAR   CAR  CAV   120.29  3.000
 DR7  CAO   CAR  CAV   118.99  3.000
 DR7  HAO   CAO  CAS   120.49  3.000
 DR7  HAO   CAO  CAR   121.64  3.000
 DR7  CAS   CAO  CAR   117.87  3.000
 DR7  HAS   CAS  NBD   116.31  3.000
 DR7  HAS   CAS  CAO   120.19  3.000
 DR7  NBD   CAS  CAO   123.51  3.000
 DR7  CAS   NBD  CBR   118.82  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 DR7  CONST_01  CAN   CAP  CAT  CBO     0.00   0.0  0
 DR7  CONST_02  CAN   CAQ  CAU  CBO     0.00   0.0  0
 DR7  CONST_03  CAQ   CAU  CBO  CAT     0.00   0.0  0
 DR7  CONST_04  CAQ   CAN  CAP  CAT     0.00   0.0  0
 DR7  CONST_05  CAU   CBO  CAT  CAP     0.00   0.0  0
 DR7  CONST_06  CAU   CAQ  CAN  CAP     0.00   0.0  0
 DR7  CONST_07  CBQ   CAY  CAW  CBP     0.00   0.0  0
 DR7  CONST_08  CBQ   CAZ  CAX  CBP     0.00   0.0  0
 DR7  CONST_09  CAZ   CAX  CBP  CAW     0.00   0.0  0
 DR7  CONST_10  CAZ   CBQ  CAY  CAW     0.00   0.0  0
 DR7  CONST_11  CBR   CBQ  CAY  CAW   180.00   0.0  0
 DR7  CONST_12  CAX   CBP  CAW  CAY     0.00   0.0  0
 DR7  CONST_13  CAX   CAZ  CBQ  CAY     0.00   0.0  0
 DR7  CONST_16  CBR   CBQ  CAZ  CAX   180.00   0.0  0
 DR7  CONST_19  CAR   CAV  CBR  CBQ   180.00   0.0  0
 DR7  CONST_20  CAS   NBD  CBR  CBQ   180.00   0.0  0
 DR7  CONST_21  CAO   CAR  CAV  CBR     0.00   0.0  0
 DR7  CONST_22  CAO   CAS  NBD  CBR     0.00   0.0  0
 DR7  CONST_23  CAS   NBD  CBR  CAV     0.00   0.0  0
 DR7  CONST_24  CAS   CAO  CAR  CAV     0.00   0.0  0
 DR7  CONST_25  NBD   CBR  CAV  CAR     0.00   0.0  0
 DR7  CONST_26  NBD   CAS  CAO  CAR     0.00   0.0  0
 DR7  CONST_27  CAP   CAT  CBO  CBA   180.00   0.0  0
 DR7  CONST_28  CAQ   CAU  CBO  CBA   180.00   0.0  0
 DR7  CONST_29  CAY   CAW  CBP  CBB   180.00   0.0  0
 DR7  CONST_30  CAZ   CAX  CBP  CBB   180.00   0.0  0
 DR7  CONST_31  HAP   CAP  CAT  CBO   180.00   0.0  0
 DR7  CONST_32  HAQ   CAQ  CAU  CBO   180.00   0.0  0
 DR7  CONST_33  HAU   CAU  CBO  CAT   180.00   0.0  0
 DR7  CONST_34  HAN   CAN  CAP  CAT   180.00   0.0  0
 DR7  CONST_35  HAT   CAT  CAP  CAN   180.00   0.0  0
 DR7  CONST_36  HAY   CAY  CAW  CBP   180.00   0.0  0
 DR7  CONST_37  HAZ   CAZ  CAX  CBP   180.00   0.0  0
 DR7  CONST_38  HAX   CAX  CBP  CAW   180.00   0.0  0
 DR7  CONST_39  HAW   CAW  CBP  CAX   180.00   0.0  0
 DR7  CONST_40  HAV   CAV  CBR  CBQ     0.00   0.0  0
 DR7  CONST_41  HAR   CAR  CAV  CBR   180.00   0.0  0
 DR7  CONST_42  HAS   CAS  NBD  CBR   180.00   0.0  0
 DR7  CONST_43  HAO   CAO  CAR  CAV   180.00   0.0  0
 DR7  CONST_44  CBT   NBG  C    CA    180.00   0.0  0
 DR7  CONST_45  CBT   NBG  C    O       0.00   0.0  0
 DR7  CONST_48  HBG   NBG  C    CA      0.00   0.0  0
 DR7  CONST_49  HBH   NBH  CBN  OAL     0.00   0.0  0
 DR7  Var_01    CAT   CBO  CBA  CBT    95.53  30.0  2
 DR7  Var_02    CAW   CBP  CBB  NBW    91.45  30.0  2
 DR7  Var_03    CBP   CBB  NBW  CBC  -175.54  30.0  3
 DR7  Var_04    OAI   CBK  OBI  CAA    -1.56  30.0  3
 DR7  Var_05    CA    N    CBK  OBI   173.22  30.0  2
 DR7  Var_06    NBH   NBW  CBC  CBS   -76.04  30.0  3
 DR7  Var_07    CBN   NBH  NBW  CBC   141.23  30.0  2
 DR7  Var_08    OAJ   CBL  NBF  CBV     6.72  30.0  2
 DR7  Var_09    HAA1  CAA  OBI  CBK   -59.73  30.0  3
 DR7  Var_10    HAE1  CAE  CB   CA     62.36  30.0  3
 DR7  Var_11    HG21  CG2  CB   CA     53.50  30.0  3
 DR7  Var_12    HG11  CG1  CB   CA     62.38  30.0  3
 DR7  Var_13    HAH1  CAH  CBY  CBV    58.32  30.0  3
 DR7  Var_14    HAF1  CAF  CBY  CBV    65.88  30.0  3
 DR7  Var_15    HAG1  CAG  CBY  CBV    62.42  30.0  3
 DR7  Var_16    HAB1  CAB  OBJ  CBL   -64.19  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 DR7  chir_01  CA   N    CB   C    negativ
 DR7  chir_02  CBT  NBG  CBA  CBS  negativ
 DR7  chir_03  CBS  OAM  CBT  CBC  positiv
 DR7  chir_04  CBV  NBF  CBN  CBY  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 DR7  plan-1  CBA  0.020
 DR7  plan-1  CBO  0.020
 DR7  plan-1  CAT  0.020
 DR7  plan-1  CAP  0.020
 DR7  plan-1  CAN  0.020
 DR7  plan-1  CAQ  0.020
 DR7  plan-1  CAU  0.020
 DR7  plan-1  HAT  0.020
 DR7  plan-1  HAP  0.020
 DR7  plan-1  HAN  0.020
 DR7  plan-1  HAQ  0.020
 DR7  plan-1  HAU  0.020
 DR7  plan-2  NBF  0.020
 DR7  plan-2  CBL  0.020
 DR7  plan-2  OAJ  0.020
 DR7  plan-2  OBJ  0.020
 DR7  plan-3  CBB  0.020
 DR7  plan-3  CBP  0.020
 DR7  plan-3  CAW  0.020
 DR7  plan-3  CAY  0.020
 DR7  plan-3  CAX  0.020
 DR7  plan-3  CAZ  0.020
 DR7  plan-3  CBQ  0.020
 DR7  plan-3  CBR  0.020
 DR7  plan-3  HAW  0.020
 DR7  plan-3  HAY  0.020
 DR7  plan-3  HAX  0.020
 DR7  plan-3  HAZ  0.020
 DR7  plan-4  CBQ  0.020
 DR7  plan-4  CBR  0.020
 DR7  plan-4  CAV  0.020
 DR7  plan-4  CAR  0.020
 DR7  plan-4  CAO  0.020
 DR7  plan-4  CAS  0.020
 DR7  plan-4  NBD  0.020
 DR7  plan-4  HAV  0.020
 DR7  plan-4  HAR  0.020
 DR7  plan-4  HAO  0.020
 DR7  plan-4  HAS  0.020
 DR7  plan-5  CA   0.020
 DR7  plan-5  C    0.020
 DR7  plan-5  O    0.020
 DR7  plan-5  NBG  0.020
 DR7  plan-5  CBT  0.020
 DR7  plan-5  HBG  0.020
 DR7  plan-6  NBW  0.020
 DR7  plan-6  NBH  0.020
 DR7  plan-6  CBN  0.020
 DR7  plan-6  OAL  0.020
 DR7  plan-6  CBV  0.020
 DR7  plan-6  HBH  0.020
 DR7  plan-7  OBI  0.020
 DR7  plan-7  CBK  0.020
 DR7  plan-7  OAI  0.020
 DR7  plan-7  N    0.020

