# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jul  3 05:37:30 2020
#   Inital geometry file: a 191 line input string
#   Ligand name: N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1cn2CC[S](=O)(=O)N(C)c3cc(cc1c23)C(=O)N[C@@H](Cc4ccccc4)[C@H](O)CNCc5cccc(c5)C(F)(F)F
#
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
 CM7  CM7  'N-[(1S,2R)-1-benzyl-2-hydroxy-3-{[3-(trifluoromethyl)benzyl]amino}propyl]-7-ethyl-1-methyl-3,4-dihydro-1H-[1,2,5]thiadiazepino[3,4,5-hi]indole-9-carboxamide 2,2-dioxide'  ligand  79  44  .  2021-08-07  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_CM7
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
 CM7  C01   C  CH3   0  -0.663  28.0380  -3.6984  34.8591
 CM7  C02   C  CH2   0  -0.533  29.5468  -3.9328  34.8030
 CM7  C03   C  CR5   0   0.013  30.3190  -2.9742  35.6482
 CM7  C04   C  CR15  0  -0.087  30.9743  -3.2288  36.8160
 CM7  N05   N  NR5   0  -0.537  31.5418  -2.0801  37.3188
 CM7  C06   C  CH2   0  -0.322  32.5209  -2.0291  38.3810
 CM7  C07   C  CH2   0  -0.597  32.1228  -1.1692  39.5700
 CM7  S08   S  S     0   1.342  31.5694   0.4847  39.1235
 CM7  O09   O  OS    0  -0.647  32.1023   1.4401  40.0801
 CM7  O10   O  OS    0  -0.644  30.1329   0.4248  38.9077
 CM7  N11   N  N     0  -0.706  32.3282   0.7647  37.6537
 CM7  C12   C  CH3   0  -0.541  33.2025   1.9240  37.5291
 CM7  C13   C  CR6   0   0.373  31.6290   0.2900  36.5227
 CM7  C14   C  CR16  0  -0.376  31.2694   1.0995  35.4644
 CM7  C15   C  CR6   0  -0.050  30.5177   0.5932  34.3884
 CM7  C16   C  CR16  0  -0.425  30.1142  -0.7293  34.3529
 CM7  C17   C  CR56  0   0.033  30.4991  -1.5753  35.3955
 CM7  C18   C  CR56  0   0.372  31.2658  -1.0594  36.4549
 CM7  C19   C  C     0   0.511  30.2039   1.5107  33.2558
 CM7  O20   O  O     0  -0.483  31.0568   2.2436  32.7757
 CM7  N21   N  NH1   0  -0.634  28.9296   1.4594  32.8267
 CM7  C22   C  CH1   0  -0.105  28.4400   2.1115  31.6330
 CM7  C23   C  CH2   0  -0.525  27.6368   1.1069  30.7918
 CM7  C24   C  CR6   0   0.149  28.3620  -0.2000  30.6282
 CM7  C25   C  CR16  0  -0.299  29.5412  -0.2780  29.8892
 CM7  C26   C  CR16  0  -0.241  30.2396  -1.4729  29.7890
 CM7  C27   C  CR16  0  -0.268  29.7676  -2.6156  30.4242
 CM7  C28   C  CR16  0  -0.241  28.5899  -2.5526  31.1554
 CM7  C29   C  CR16  0  -0.335  27.8970  -1.3522  31.2565
 CM7  C30   C  CH1   0   0.072  27.6140   3.3516  31.9872
 CM7  O31   O  OH1   0  -0.677  27.2871   3.9824  30.7689
 CM7  C32   C  CH2   0  -0.292  28.3671   4.2906  32.9251
 CM7  N33   N  NH1   0  -0.601  27.6255   5.5264  33.1148
 CM7  C34   C  CH2   0  -0.394  27.8717   6.1758  34.3912
 CM7  C35   C  CR6   0   0.127  29.3308   6.4304  34.6996
 CM7  C36   C  CR16  0  -0.289  30.0135   5.6617  35.6383
 CM7  C37   C  CR16  0  -0.227  31.3650   5.8624  35.8748
 CM7  C38   C  CR16  0  -0.303  32.0614   6.8368  35.1749
 CM7  C39   C  CR6   0  -0.172  31.3885   7.6080  34.2361
 CM7  C40   C  CR16  0  -0.328  30.0335   7.4035  34.0001
 CM7  C41   C  CT    0   1.049  32.0883   8.6840  33.4680
 CM7  F42   F  F     0  -0.316  31.5870   9.8975  33.7476
 CM7  F43   F  F     0  -0.315  31.9534   8.5170  32.1436
 CM7  F44   F  F     0  -0.302  33.3986   8.7378  33.7223
 CM7  H011  H  HCH3  0   0.228  27.6602  -3.8358  35.8726
 CM7  H012  H  HCH3  0   0.221  27.7777  -2.6872  34.5438
 CM7  H013  H  HCH3  0   0.231  27.5109  -4.3944  34.2054
 CM7  H021  H  HCH2  0   0.244  29.7690  -4.9545  35.1175
 CM7  H022  H  HCH2  0   0.231  29.8855  -3.8552  33.7649
 CM7  H04   H  HCR5  0   0.291  31.0941  -4.1640  37.3420
 CM7  H061  H  HCH2  0   0.302  32.6691  -3.0427  38.7491
 CM7  H062  H  HCH2  0   0.286  33.4780  -1.6903  37.9841
 CM7  H071  H  HCH2  0   0.317  31.3025  -1.6086  40.1385
 CM7  H072  H  HCH2  0   0.320  32.9847  -1.0538  40.2266
 CM7  H121  H  HCH3  0   0.271  33.7855   1.8059  36.6186
 CM7  H122  H  HCH3  0   0.242  32.6605   2.8702  37.4816
 CM7  H123  H  HCH3  0   0.277  33.8952   1.9606  38.3643
 CM7  H14   H  HCR6  0   0.260  31.5425   2.1471  35.4667
 CM7  H16   H  HCR6  0   0.269  29.5592  -1.1171  33.5057
 CM7  H21   H  HNH1  0   0.399  28.2773   0.8967  33.3502
 CM7  H22   H  HCH1  0   0.257  29.3153   2.4353  31.0647
 CM7  H231  H  HCH2  0   0.246  26.6695   0.9267  31.2710
 CM7  H232  H  HCH2  0   0.268  27.4241   1.5548  29.8200
 CM7  H30   H  HCH1  0   0.197  26.6996   3.0235  32.5066
 CM7  H25   H  HCR6  0   0.248  29.9228   0.6060  29.3904
 CM7  H29   H  HCR6  0   0.251  26.9797  -1.3105  31.8337
 CM7  H26   H  HCR6  0   0.254  31.1544  -1.5134  29.2115
 CM7  H27   H  HCR6  0   0.254  30.3118  -3.5480  30.3454
 CM7  H28   H  HCR6  0   0.254  28.2082  -3.4371  31.6500
 CM7  H31   H  HOH1  0   0.452  26.6583   4.6857  30.9620
 CM7  H321  H  HCH2  0   0.230  28.4618   3.7945  33.8930
 CM7  H322  H  HCH2  0   0.218  29.3884   4.4575  32.5612
 CM7  H33   H  HNH1  0   0.351  27.8349   6.1746  32.3664
 CM7  H341  H  HCH2  0   0.256  27.3206   7.1188  34.3981
 CM7  H342  H  HCH2  0   0.246  27.4432   5.5578  35.1843
 CM7  H36   H  HCR6  0   0.259  29.4795   4.8986  36.1925
 CM7  H40   H  HCR6  0   0.269  29.5087   8.0075  33.2672
 CM7  H37   H  HCR6  0   0.266  31.8839   5.2602  36.6093
 CM7  H38   H  HCR6  0   0.271  33.1142   6.9838  35.3719

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
 CM7  C01  C02   single    1.528  0.020  1.528
 CM7  C02  C03   single    1.493  0.020  1.493
 CM7  C03  C04   aromatic  1.363  0.020  1.363
 CM7  C03  C17   aromatic  1.433  0.020  1.433
 CM7  C04  N05   aromatic  1.376  0.020  1.376
 CM7  N05  C06   single    1.445  0.020  1.445
 CM7  N05  C18   aromatic  1.365  0.020  1.365
 CM7  C06  C07   single    1.520  0.020  1.520
 CM7  C07  S08   single    1.800  0.020  1.800
 CM7  S08  O09   double    1.453  0.020  1.453
 CM7  S08  O10   double    1.454  0.020  1.454
 CM7  S08  N11   single    1.678  0.020  1.678
 CM7  N11  C12   single    1.457  0.020  1.457
 CM7  N11  C13   single    1.412  0.020  1.412
 CM7  C13  C14   aromatic  1.380  0.020  1.380
 CM7  C13  C18   aromatic  1.399  0.020  1.399
 CM7  C14  C15   aromatic  1.407  0.020  1.407
 CM7  C15  C16   aromatic  1.383  0.020  1.383
 CM7  C15  C19   single    1.491  0.020  1.491
 CM7  C16  C17   aromatic  1.397  0.020  1.397
 CM7  C17  C18   aromatic  1.406  0.020  1.406
 CM7  C19  O20   double    1.223  0.020  1.223
 CM7  C19  N21   single    1.346  0.020  1.346
 CM7  N21  C22   single    1.446  0.020  1.446
 CM7  C22  C23   single    1.537  0.020  1.537
 CM7  C22  C30   single    1.532  0.020  1.532
 CM7  C23  C24   single    1.504  0.020  1.504
 CM7  C24  C25   aromatic  1.394  0.020  1.394
 CM7  C24  C29   aromatic  1.392  0.020  1.392
 CM7  C25  C26   aromatic  1.388  0.020  1.388
 CM7  C26  C27   aromatic  1.390  0.020  1.390
 CM7  C27  C28   aromatic  1.388  0.020  1.388
 CM7  C28  C29   aromatic  1.390  0.020  1.390
 CM7  C30  O31   single    1.410  0.020  1.410
 CM7  C30  C32   single    1.526  0.020  1.526
 CM7  C32  N33   single    1.454  0.020  1.454
 CM7  N33  C34   single    1.453  0.020  1.453
 CM7  C34  C35   single    1.513  0.020  1.513
 CM7  C35  C36   aromatic  1.392  0.020  1.392
 CM7  C35  C40   aromatic  1.389  0.020  1.389
 CM7  C36  C37   aromatic  1.387  0.020  1.387
 CM7  C37  C38   aromatic  1.387  0.020  1.387
 CM7  C38  C39   aromatic  1.389  0.020  1.389
 CM7  C39  C40   aromatic  1.390  0.020  1.390
 CM7  C39  C41   single    1.496  0.020  1.496
 CM7  C41  F42   single    1.342  0.020  1.342
 CM7  C41  F43   single    1.342  0.020  1.342
 CM7  C41  F44   single    1.336  0.020  1.336
 CM7  C01  H011  single    0.970  0.020  1.090
 CM7  C01  H012  single    0.970  0.020  1.090
 CM7  C01  H013  single    0.970  0.020  1.090
 CM7  C02  H021  single    0.970  0.020  1.090
 CM7  C02  H022  single    0.970  0.020  1.090
 CM7  C04  H04   single    0.930  0.020  1.080
 CM7  C06  H061  single    0.970  0.020  1.090
 CM7  C06  H062  single    0.970  0.020  1.090
 CM7  C07  H071  single    0.970  0.020  1.090
 CM7  C07  H072  single    0.970  0.020  1.090
 CM7  C12  H121  single    0.970  0.020  1.090
 CM7  C12  H122  single    0.970  0.020  1.090
 CM7  C12  H123  single    0.970  0.020  1.090
 CM7  C14  H14   single    0.930  0.020  1.080
 CM7  C16  H16   single    0.930  0.020  1.080
 CM7  N21  H21   single    0.860  0.020  1.020
 CM7  C22  H22   single    0.970  0.020  1.090
 CM7  C23  H231  single    0.970  0.020  1.090
 CM7  C23  H232  single    0.970  0.020  1.090
 CM7  C30  H30   single    0.970  0.020  1.090
 CM7  C25  H25   single    0.930  0.020  1.080
 CM7  C29  H29   single    0.930  0.020  1.080
 CM7  C26  H26   single    0.930  0.020  1.080
 CM7  C27  H27   single    0.930  0.020  1.080
 CM7  C28  H28   single    0.930  0.020  1.080
 CM7  O31  H31   single    0.850  0.020  0.980
 CM7  C32  H321  single    0.970  0.020  1.090
 CM7  C32  H322  single    0.970  0.020  1.090
 CM7  N33  H33   single    0.890  0.020  1.040
 CM7  C34  H341  single    0.970  0.020  1.090
 CM7  C34  H342  single    0.970  0.020  1.090
 CM7  C36  H36   single    0.930  0.020  1.080
 CM7  C40  H40   single    0.930  0.020  1.080
 CM7  C37  H37   single    0.930  0.020  1.080
 CM7  C38  H38   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
 CM7  H013  C01  H012  107.64  3.000
 CM7  H013  C01  H011  108.02  3.000
 CM7  H012  C01  H011  107.62  3.000
 CM7  H013  C01  C02   110.94  3.000
 CM7  H012  C01  C02   111.54  3.000
 CM7  H011  C01  C02   110.91  3.000
 CM7  H022  C02  H021  106.05  3.000
 CM7  H022  C02  C03   109.34  3.000
 CM7  H021  C02  C03   109.42  3.000
 CM7  H022  C02  C01   109.24  3.000
 CM7  H021  C02  C01   109.50  3.000
 CM7  C03   C02  C01   113.05  3.000
 CM7  C17   C03  C04   105.84  3.000
 CM7  C17   C03  C02   126.30  3.000
 CM7  C04   C03  C02   127.85  3.000
 CM7  H04   C04  N05   119.95  3.000
 CM7  H04   C04  C03   129.24  3.000
 CM7  N05   C04  C03   110.81  3.000
 CM7  C18   N05  C06   125.13  3.000
 CM7  C18   N05  C04   108.02  3.000
 CM7  C06   N05  C04   125.25  3.000
 CM7  H062  C06  H061  107.04  3.000
 CM7  H062  C06  C07   109.80  3.000
 CM7  H061  C06  C07   107.32  3.000
 CM7  H062  C06  N05   109.77  3.000
 CM7  H061  C06  N05   107.93  3.000
 CM7  C07   C06  N05   114.66  3.000
 CM7  H072  C07  H071  108.87  3.000
 CM7  H072  C07  S08   107.17  3.000
 CM7  H071  C07  S08   105.56  3.000
 CM7  H072  C07  C06   108.91  3.000
 CM7  H071  C07  C06   112.14  3.000
 CM7  S08   C07  C06   113.96  3.000
 CM7  N11   S08  O10   108.89  3.000
 CM7  N11   S08  O09   107.53  3.000
 CM7  O10   S08  O09   119.15  3.000
 CM7  N11   S08  C07   103.39  3.000
 CM7  O10   S08  C07   107.61  3.000
 CM7  O09   S08  C07   109.15  3.000
 CM7  C13   N11  C12   119.74  3.000
 CM7  C13   N11  S08   114.95  3.000
 CM7  C12   N11  S08   118.62  3.000
 CM7  H123  C12  H122  108.73  3.000
 CM7  H123  C12  H121  107.80  3.000
 CM7  H122  C12  H121  108.91  3.000
 CM7  H123  C12  N11   110.10  3.000
 CM7  H122  C12  N11   113.29  3.000
 CM7  H121  C12  N11   107.86  3.000
 CM7  C18   C13  C14   117.45  3.000
 CM7  C18   C13  N11   119.45  3.000
 CM7  C14   C13  N11   123.10  3.000
 CM7  H14   C14  C15   118.99  3.000
 CM7  H14   C14  C13   120.02  3.000
 CM7  C15   C14  C13   120.97  3.000
 CM7  C19   C15  C16   120.50  3.000
 CM7  C19   C15  C14   118.16  3.000
 CM7  C16   C15  C14   121.31  3.000
 CM7  H16   C16  C17   120.51  3.000
 CM7  H16   C16  C15   120.75  3.000
 CM7  C17   C16  C15   118.65  3.000
 CM7  C18   C17  C16   119.38  3.000
 CM7  C18   C17  C03   107.10  3.000
 CM7  C16   C17  C03   133.49  3.000
 CM7  C17   C18  C13   122.14  3.000
 CM7  C17   C18  N05   108.22  3.000
 CM7  C13   C18  N05   129.63  3.000
 CM7  N21   C19  O20   123.93  3.000
 CM7  N21   C19  C15   114.72  3.000
 CM7  O20   C19  C15   121.35  3.000
 CM7  H21   N21  C22   117.49  3.000
 CM7  H21   N21  C19   117.93  3.000
 CM7  C22   N21  C19   124.53  3.000
 CM7  H22   C22  C30   108.20  3.000
 CM7  H22   C22  C23   109.13  3.000
 CM7  C30   C22  C23   111.96  3.000
 CM7  H22   C22  N21   106.97  3.000
 CM7  C30   C22  N21   110.91  3.000
 CM7  C23   C22  N21   109.52  3.000
 CM7  H232  C23  H231  106.58  3.000
 CM7  H232  C23  C24   110.73  3.000
 CM7  H231  C23  C24   109.32  3.000
 CM7  H232  C23  C22   108.73  3.000
 CM7  H231  C23  C22   109.26  3.000
 CM7  C24   C23  C22   112.06  3.000
 CM7  C29   C24  C25   118.39  3.000
 CM7  C29   C24  C23   120.60  3.000
 CM7  C25   C24  C23   120.96  3.000
 CM7  H25   C25  C26   119.45  3.000
 CM7  H25   C25  C24   119.73  3.000
 CM7  C26   C25  C24   120.82  3.000
 CM7  H26   C26  C27   119.99  3.000
 CM7  H26   C26  C25   119.74  3.000
 CM7  C27   C26  C25   120.27  3.000
 CM7  H27   C27  C28   120.28  3.000
 CM7  H27   C27  C26   120.28  3.000
 CM7  C28   C27  C26   119.45  3.000
 CM7  H28   C28  C29   119.77  3.000
 CM7  H28   C28  C27   120.18  3.000
 CM7  C29   C28  C27   120.05  3.000
 CM7  H29   C29  C28   119.58  3.000
 CM7  H29   C29  C24   119.40  3.000
 CM7  C28   C29  C24   121.02  3.000
 CM7  H30   C30  C32   107.65  3.000
 CM7  H30   C30  O31   110.37  3.000
 CM7  C32   C30  O31   111.72  3.000
 CM7  H30   C30  C22   108.40  3.000
 CM7  C32   C30  C22   111.97  3.000
 CM7  O31   C30  C22   106.70  3.000
 CM7  H31   O31  C30   107.74  3.000
 CM7  H322  C32  H321  106.41  3.000
 CM7  H322  C32  N33   112.89  3.000
 CM7  H321  C32  N33   108.35  3.000
 CM7  H322  C32  C30   110.44  3.000
 CM7  H321  C32  C30   107.95  3.000
 CM7  N33   C32  C30   110.58  3.000
 CM7  H33   N33  C34   109.16  3.000
 CM7  H33   N33  C32   110.03  3.000
 CM7  C34   N33  C32   114.08  3.000
 CM7  H342  C34  H341  106.61  3.000
 CM7  H342  C34  C35   108.99  3.000
 CM7  H341  C34  C35   109.88  3.000
 CM7  H342  C34  N33   108.56  3.000
 CM7  H341  C34  N33   107.81  3.000
 CM7  C35   C34  N33   114.68  3.000
 CM7  C40   C35  C36   118.57  3.000
 CM7  C40   C35  C34   120.21  3.000
 CM7  C36   C35  C34   121.16  3.000
 CM7  H36   C36  C37   119.67  3.000
 CM7  H36   C36  C35   119.46  3.000
 CM7  C37   C36  C35   120.87  3.000
 CM7  H37   C37  C38   119.51  3.000
 CM7  H37   C37  C36   120.16  3.000
 CM7  C38   C37  C36   120.33  3.000
 CM7  H38   C38  C39   121.30  3.000
 CM7  H38   C38  C37   119.50  3.000
 CM7  C39   C38  C37   119.20  3.000
 CM7  C41   C39  C40   118.33  3.000
 CM7  C41   C39  C38   121.32  3.000
 CM7  C40   C39  C38   120.35  3.000
 CM7  H40   C40  C39   120.28  3.000
 CM7  H40   C40  C35   119.03  3.000
 CM7  C39   C40  C35   120.69  3.000
 CM7  F44   C41  F43   106.95  3.000
 CM7  F44   C41  F42   106.87  3.000
 CM7  F43   C41  F42   106.29  3.000
 CM7  F44   C41  C39   112.96  3.000
 CM7  F43   C41  C39   111.73  3.000
 CM7  F42   C41  C39   111.63  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
 CM7  CONST_01  C18   N05  C04  C03     0.00   0.0  0
 CM7  CONST_02  C15   C16  C17  C03   180.00   0.0  0
 CM7  CONST_03  N05   C18  C17  C03     0.00   0.0  0
 CM7  CONST_04  C13   C18  C17  C03   180.00   0.0  0
 CM7  CONST_05  C16   C17  C03  C04   180.00   0.0  0
 CM7  CONST_06  C18   C17  C03  C04     0.00   0.0  0
 CM7  CONST_07  C13   C18  N05  C04   180.00   0.0  0
 CM7  CONST_08  C17   C18  N05  C04     0.00   0.0  0
 CM7  CONST_09  C17   C03  C04  N05     0.00   0.0  0
 CM7  CONST_10  C14   C13  C18  N05   180.00   0.0  0
 CM7  CONST_11  C16   C17  C18  N05   180.00   0.0  0
 CM7  CONST_12  C16   C15  C14  C13     0.00   0.0  0
 CM7  CONST_13  C16   C17  C18  C13     0.00   0.0  0
 CM7  CONST_14  C17   C18  C13  C14     0.00   0.0  0
 CM7  CONST_15  C17   C16  C15  C14     0.00   0.0  0
 CM7  CONST_16  C18   C13  C14  C15     0.00   0.0  0
 CM7  CONST_17  C18   C17  C16  C15     0.00   0.0  0
 CM7  CONST_18  C27   C26  C25  C24     0.00   0.0  0
 CM7  CONST_19  C27   C28  C29  C24     0.00   0.0  0
 CM7  CONST_20  C28   C29  C24  C25     0.00   0.0  0
 CM7  CONST_21  C28   C27  C26  C25     0.00   0.0  0
 CM7  CONST_22  C29   C24  C25  C26     0.00   0.0  0
 CM7  CONST_23  C29   C28  C27  C26     0.00   0.0  0
 CM7  CONST_24  C38   C37  C36  C35     0.00   0.0  0
 CM7  CONST_25  C38   C39  C40  C35     0.00   0.0  0
 CM7  CONST_26  C39   C40  C35  C36     0.00   0.0  0
 CM7  CONST_27  C39   C38  C37  C36     0.00   0.0  0
 CM7  CONST_28  C40   C35  C36  C37     0.00   0.0  0
 CM7  CONST_29  C40   C39  C38  C37     0.00   0.0  0
 CM7  CONST_30  N05   C04  C03  C02   180.00   0.0  0
 CM7  CONST_31  C16   C17  C03  C02     0.00   0.0  0
 CM7  CONST_32  C18   C17  C03  C02   180.00   0.0  0
 CM7  CONST_33  C19   C15  C14  C13   180.00   0.0  0
 CM7  CONST_34  C19   C15  C16  C17   180.00   0.0  0
 CM7  CONST_35  C26   C25  C24  C23   180.00   0.0  0
 CM7  CONST_36  C28   C29  C24  C23   180.00   0.0  0
 CM7  CONST_37  C37   C36  C35  C34   180.00   0.0  0
 CM7  CONST_38  C39   C40  C35  C34   180.00   0.0  0
 CM7  CONST_39  C41   C39  C40  C35   180.00   0.0  0
 CM7  CONST_40  C41   C39  C38  C37   180.00   0.0  0
 CM7  CONST_41  H16   C16  C17  C03     0.00   0.0  0
 CM7  CONST_42  H04   C04  N05  C06     0.00   0.0  0
 CM7  CONST_43  H14   C14  C13  N11     0.00   0.0  0
 CM7  CONST_44  H26   C26  C25  C24   180.00   0.0  0
 CM7  CONST_45  H28   C28  C29  C24   180.00   0.0  0
 CM7  CONST_46  H29   C29  C24  C25   180.00   0.0  0
 CM7  CONST_47  H27   C27  C26  C25   180.00   0.0  0
 CM7  CONST_48  H25   C25  C26  C27   180.00   0.0  0
 CM7  CONST_49  H37   C37  C36  C35   180.00   0.0  0
 CM7  CONST_50  H40   C40  C35  C36   180.00   0.0  0
 CM7  CONST_51  H38   C38  C37  C36   180.00   0.0  0
 CM7  CONST_52  H36   C36  C37  C38   180.00   0.0  0
 CM7  CONST_53  C22   N21  C19  C15   180.00   0.0  0
 CM7  CONST_54  H21   N21  C19  C15     0.00   0.0  0
 CM7  CONST_55  C22   N21  C19  O20     0.00   0.0  0
 CM7  Var_01    C07   C06  N05  C04  -123.44  30.0  1
 CM7  Var_02    S08   C07  C06  N05   -50.57  30.0  1
 CM7  Var_03    N11   S08  C07  C06   -25.37  30.0  1
 CM7  Var_04    C13   N11  S08  C07    86.38  30.0  1
 CM7  Var_05    C14   C13  N11  S08   123.71  30.0  1
 CM7  Var_06    C04   C03  C02  C01   108.60  30.0  2
 CM7  Var_07    O20   C19  C15  C14    44.86  30.0  2
 CM7  Var_08    C25   C24  C23  C22   -67.15  30.0  2
 CM7  Var_09    C36   C35  C34  N33  -105.86  30.0  2
 CM7  Var_10    F42   C41  C39  C38  -116.19  30.0  2
 CM7  Var_11    H121  C12  N11  S08   166.05  30.0  3
 CM7  Var_12    C35   C34  N33  C32    53.55  30.0  3
 CM7  Var_13    H011  C01  C02  C03   -61.83  30.0  3
 CM7  Var_14    C34   N33  C32  C30   152.06  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
 CM7  chir_01  C22  N21  C23  C30  negativ
 CM7  chir_02  C30  O31  C22  C32  negativ

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
 CM7  plan-1  C23  0.020
 CM7  plan-1  C24  0.020
 CM7  plan-1  C25  0.020
 CM7  plan-1  C26  0.020
 CM7  plan-1  C27  0.020
 CM7  plan-1  C28  0.020
 CM7  plan-1  C29  0.020
 CM7  plan-1  H25  0.020
 CM7  plan-1  H29  0.020
 CM7  plan-1  H26  0.020
 CM7  plan-1  H27  0.020
 CM7  plan-1  H28  0.020
 CM7  plan-2  C34  0.020
 CM7  plan-2  C35  0.020
 CM7  plan-2  C36  0.020
 CM7  plan-2  C37  0.020
 CM7  plan-2  C38  0.020
 CM7  plan-2  C39  0.020
 CM7  plan-2  C40  0.020
 CM7  plan-2  C41  0.020
 CM7  plan-2  H36  0.020
 CM7  plan-2  H40  0.020
 CM7  plan-2  H37  0.020
 CM7  plan-2  H38  0.020
 CM7  plan-3  C02  0.020
 CM7  plan-3  C03  0.020
 CM7  plan-3  C04  0.020
 CM7  plan-3  N05  0.020
 CM7  plan-3  C06  0.020
 CM7  plan-3  N11  0.020
 CM7  plan-3  C13  0.020
 CM7  plan-3  C14  0.020
 CM7  plan-3  C15  0.020
 CM7  plan-3  C16  0.020
 CM7  plan-3  C17  0.020
 CM7  plan-3  C18  0.020
 CM7  plan-3  C19  0.020
 CM7  plan-3  H04  0.020
 CM7  plan-3  H14  0.020
 CM7  plan-3  H16  0.020
 CM7  plan-4  C15  0.020
 CM7  plan-4  C19  0.020
 CM7  plan-4  O20  0.020
 CM7  plan-4  N21  0.020
 CM7  plan-4  C22  0.020
 CM7  plan-4  H21  0.020
 CM7  plan-5  S08  0.020
 CM7  plan-5  N11  0.020
 CM7  plan-5  C12  0.020
 CM7  plan-5  C13  0.020

