# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jul  4 14:23:57 2020
#   Inital geometry file: a 188 line input string
#   Ligand name: [7-(2-{4-[(2S)-2-({[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@H](Cc1ccc(CCc2cccc3c2[nH]cc3C(=O)C(O)=O)cc1)NC(=O)C[C@H]4CCCN(C4)C(N)=N
#
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
 CMM  CMM  '[7-(2-{4-[(2S)-2-({[(3R)-1-carbamimidoylpiperidin-3-yl]acetyl}amino)-3-methoxy-3-oxopropyl]phenyl}ethyl)-1H-indol-3-yl](oxo)acetic acid'  ligand  75  41  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CMM
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
 CMM  O13   O  O      0  -0.587  -3.2665  -3.3973  -5.1056
 CMM  C11   C  C      0   0.330  -4.0597  -2.4417  -5.1773
 CMM  O12   O  OC    -1  -0.586  -5.2982  -2.4599  -5.1406
 CMM  C10   C  C      0   0.162  -3.4216  -1.0481  -5.3699
 CMM  O14   O  O      0  -0.433  -3.9205  -0.2573  -6.1554
 CMM  C7    C  CR5    0  -0.140  -2.2328  -0.7002  -4.6095
 CMM  C8    C  CR15   0  -0.025  -1.5799  -1.4789  -3.6767
 CMM  C3    C  CR56   0   0.084  -1.5449   0.5681  -4.6251
 CMM  C4    C  CR56   0   0.304  -0.5043   0.4768  -3.6827
 CMM  N9    N  NR15   0  -0.695  -0.5666  -0.7801  -3.1265
 CMM  C2    C  CR16   0  -0.385  -1.6978   1.7613  -5.3409
 CMM  C1    C  CR16   0  -0.242  -0.8166   2.7958  -5.0925
 CMM  C6    C  CR16   0  -0.357   0.2078   2.6745  -4.1422
 CMM  C5    C  CR6    0   0.124   0.3900   1.5140  -3.4099
 CMM  C15   C  CH2    0  -0.537   1.4217   1.3840  -2.3285
 CMM  C16   C  CH2    0  -0.517   0.8065   1.6552  -0.9455
 CMM  C17   C  CR6    0   0.142   1.6672   1.2137   0.2028
 CMM  C18   C  CR16   0  -0.307   2.2291   2.1233   1.0887
 CMM  C19   C  CR16   0  -0.306   2.9446   1.6898   2.1994
 CMM  C22   C  CR16   0  -0.265   1.8842  -0.1445   0.4326
 CMM  C21   C  CR16   0  -0.279   2.6043  -0.5778   1.5303
 CMM  C20   C  CR6    0   0.111   3.1262   0.3348   2.4456
 CMM  C23   C  CH2    0  -0.553   3.7777  -0.1431   3.7137
 CMM  C24   C  CH1    0  -0.179   2.7501  -0.8613   4.6109
 CMM  C25   C  C      0   0.596   3.4336  -1.3228   5.8881
 CMM  O26   O  O2     0  -0.437   3.1269  -0.5872   6.9370
 CMM  C27   C  CH3    0  -0.426   3.7622  -0.9097   8.1763
 CMM  O28   O  O      0  -0.455   4.2073  -2.2478   5.9077
 CMM  N29   N  NH1    0  -0.622   1.6105  -0.0180   4.8299
 CMM  C30   C  C      0   0.538   0.3924  -0.5068   5.1307
 CMM  O38   O  O      0  -0.493   0.2027  -1.6963   5.3413
 CMM  C31   C  CH2    0  -0.562  -0.7243   0.5094   5.1363
 CMM  C32   C  CH1    0  -0.241  -1.6234   0.3789   3.9008
 CMM  C33   C  CH2    0  -0.283  -0.8236   0.5630   2.6102
 CMM  C37   C  CH2    0  -0.425  -2.7463   1.4139   3.9650
 CMM  C36   C  CH2    0  -0.432  -3.5812   1.4328   2.6886
 CMM  C35   C  CH2    0  -0.322  -2.6852   1.5855   1.4644
 CMM  N34   N  NT     0  -0.452  -1.6673   0.5487   1.4327
 CMM  C39   C  C      0   0.556  -1.8656  -0.6451   0.7818
 CMM  N41   N  N      0  -0.696  -1.3198  -1.7250   1.2065
 CMM  N40   N  NH2    0  -0.846  -2.6956  -0.5678  -0.3244
 CMM  H8    H  HCR5   0   0.298  -1.7692  -2.4965  -3.3802
 CMM  H9    H  HNR5   0   0.414   0.0827  -1.1623  -2.4588
 CMM  H2    H  HCR6   0   0.246  -2.4827   1.8700  -6.0748
 CMM  H1    H  HCR6   0   0.247  -0.9163   3.7243  -5.6403
 CMM  H6    H  HCR6   0   0.245   0.8745   3.5116  -3.9715
 CMM  H151  H  HCH2   0   0.265   2.2416   2.0829  -2.5042
 CMM  H152  H  HCH2   0   0.250   1.8687   0.3851  -2.3484
 CMM  H161  H  HCH2   0   0.251  -0.1559   1.1439  -0.8628
 CMM  H162  H  HCH2   0   0.253   0.5859   2.7213  -0.8597
 CMM  H18   H  HCR6   0   0.245   2.0818   3.1856   0.9308
 CMM  H19   H  HCR6   0   0.248   3.3466   2.4199   2.8930
 CMM  H22   H  HCR6   0   0.228   1.4463  -0.8811  -0.2318
 CMM  H21   H  HCR6   0   0.248   2.7340  -1.6417   1.6945
 CMM  H231  H  HCH2   0   0.272   4.2131   0.7026   4.2523
 CMM  H232  H  HCH2   0   0.281   4.5904  -0.8399   3.5027
 CMM  H24   H  HCH1   0   0.294   2.4257  -1.7684   4.0940
 CMM  H271  H  HCH3   0   0.254   3.3773  -0.1994   8.9016
 CMM  H272  H  HCH3   0   0.242   3.5182  -1.9223   8.4958
 CMM  H273  H  HCH3   0   0.242   4.8445  -0.8052   8.1048
 CMM  H29   H  HNH1   0   0.403   1.7132   0.9734   4.6828
 CMM  H311  H  HCH2   0   0.269  -1.3245   0.3605   6.0369
 CMM  H312  H  HCH2   0   0.244  -0.3276   1.5275   5.1851
 CMM  H32   H  HCH1   0   0.236  -2.0595  -0.6259   3.8877
 CMM  H331  H  HCH2   0   0.222  -0.3051   1.5292   2.6360
 CMM  H332  H  HCH2   0   0.283  -0.0642  -0.2059   2.4985
 CMM  H371  H  HCH2   0   0.235  -3.3829   1.2302   4.8345
 CMM  H372  H  HCH2   0   0.211  -2.3024   2.4065   4.1100
 CMM  H361  H  HCH2   0   0.221  -4.1610   0.5086   2.5996
 CMM  H362  H  HCH2   0   0.234  -4.2997   2.2552   2.7208
 CMM  H351  H  HCH2   0   0.250  -3.2814   1.5816   0.5553
 CMM  H352  H  HCH2   0   0.232  -2.1759   2.5539   1.4994
 CMM  H41   H  H      0   0.309  -1.4631  -2.4779   0.5428
 CMM  H401  H  HNH2   0   0.380  -2.7125  -1.3997  -0.8919
 CMM  H402  H  HNH2   0   0.383  -2.6340   0.2648  -0.8898

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
 CMM  O13  C11   deloc     1.244  0.020  1.244
 CMM  C11  O12   deloc     1.239  0.020  1.239
 CMM  C11  C10   single    1.545  0.020  1.545
 CMM  C10  O14   double    1.221  0.020  1.221
 CMM  C10  C7    single    1.453  0.020  1.453
 CMM  C7   C8    aromatic  1.379  0.020  1.379
 CMM  C7   C3    aromatic  1.443  0.020  1.443
 CMM  C8   N9    aromatic  1.348  0.020  1.348
 CMM  C8   H8    single    0.930  0.020  1.080
 CMM  C3   C4    aromatic  1.407  0.020  1.407
 CMM  C3   C2    aromatic  1.400  0.020  1.400
 CMM  C4   N9    aromatic  1.376  0.020  1.376
 CMM  C4   C5    aromatic  1.396  0.020  1.396
 CMM  N9   H9    single    0.860  0.020  1.020
 CMM  C2   C1    aromatic  1.381  0.020  1.381
 CMM  C2   H2    single    0.930  0.020  1.080
 CMM  C1   C6    aromatic  1.403  0.020  1.403
 CMM  C1   H1    single    0.930  0.020  1.080
 CMM  C6   C5    aromatic  1.384  0.020  1.384
 CMM  C6   H6    single    0.930  0.020  1.080
 CMM  C5   C15   single    1.500  0.020  1.500
 CMM  C15  C16   single    1.538  0.020  1.538
 CMM  C15  H151  single    0.970  0.020  1.090
 CMM  C15  H152  single    0.970  0.020  1.090
 CMM  C16  C17   single    1.501  0.020  1.501
 CMM  C16  H161  single    0.970  0.020  1.090
 CMM  C16  H162  single    0.970  0.020  1.090
 CMM  C17  C18   aromatic  1.389  0.020  1.389
 CMM  C17  C22   aromatic  1.394  0.020  1.394
 CMM  C18  C19   aromatic  1.390  0.020  1.390
 CMM  C18  H18   single    0.930  0.020  1.080
 CMM  C19  C20   aromatic  1.389  0.020  1.389
 CMM  C19  H19   single    0.930  0.020  1.080
 CMM  C22  C21   aromatic  1.382  0.020  1.382
 CMM  C22  H22   single    0.930  0.020  1.080
 CMM  C21  C20   aromatic  1.394  0.020  1.394
 CMM  C21  H21   single    0.930  0.020  1.080
 CMM  C20  C23   single    1.504  0.020  1.504
 CMM  C23  C24   single    1.542  0.020  1.542
 CMM  C23  H231  single    0.970  0.020  1.090
 CMM  C23  H232  single    0.970  0.020  1.090
 CMM  C24  C25   single    1.520  0.020  1.520
 CMM  C24  N29   single    1.435  0.020  1.435
 CMM  C24  H24   single    0.970  0.020  1.090
 CMM  C25  O26   single    1.317  0.020  1.317
 CMM  C25  O28   double    1.206  0.020  1.206
 CMM  O26  C27   single    1.429  0.020  1.429
 CMM  C27  H271  single    0.970  0.020  1.090
 CMM  C27  H272  single    0.970  0.020  1.090
 CMM  C27  H273  single    0.970  0.020  1.090
 CMM  N29  C30   single    1.347  0.020  1.347
 CMM  N29  H29   single    0.860  0.020  1.020
 CMM  C30  O38   double    1.223  0.020  1.223
 CMM  C30  C31   single    1.510  0.020  1.510
 CMM  C31  C32   single    1.534  0.020  1.534
 CMM  C31  H311  single    0.970  0.020  1.090
 CMM  C31  H312  single    0.970  0.020  1.090
 CMM  C32  C33   single    1.530  0.020  1.530
 CMM  C32  C37   single    1.529  0.020  1.529
 CMM  C32  H32   single    0.970  0.020  1.090
 CMM  C33  N34   single    1.449  0.020  1.449
 CMM  C33  H331  single    0.970  0.020  1.090
 CMM  C33  H332  single    0.970  0.020  1.090
 CMM  C37  C36   single    1.525  0.020  1.525
 CMM  C37  H371  single    0.970  0.020  1.090
 CMM  C37  H372  single    0.970  0.020  1.090
 CMM  C36  C35   single    1.525  0.020  1.525
 CMM  C36  H361  single    0.970  0.020  1.090
 CMM  C36  H362  single    0.970  0.020  1.090
 CMM  C35  N34   single    1.453  0.020  1.453
 CMM  C35  H351  single    0.970  0.020  1.090
 CMM  C35  H352  single    0.970  0.020  1.090
 CMM  N34  C39   single    1.374  0.020  1.374
 CMM  C39  N41   double    1.282  0.020  1.282
 CMM  C39  N40   single    1.385  0.020  1.385
 CMM  N41  H41   single    0.890  0.020  1.040
 CMM  N40  H401  single    0.890  0.020  1.040
 CMM  N40  H402  single    0.890  0.020  1.040

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
 CMM  C10   C11  O12   115.46  3.000
 CMM  C10   C11  O13   115.90  3.000
 CMM  O12   C11  O13   128.63  3.000
 CMM  C7    C10  O14   121.04  3.000
 CMM  C7    C10  C11   119.25  3.000
 CMM  O14   C10  C11   119.71  3.000
 CMM  C3    C7   C8    106.13  3.000
 CMM  C3    C7   C10   126.49  3.000
 CMM  C8    C7   C10   127.28  3.000
 CMM  H8    C8   N9    120.64  3.000
 CMM  H8    C8   C7    129.53  3.000
 CMM  N9    C8   C7    109.82  3.000
 CMM  C2    C3   C4    118.60  3.000
 CMM  C2    C3   C7    134.64  3.000
 CMM  C4    C3   C7    106.76  3.000
 CMM  C5    C4   N9    128.95  3.000
 CMM  C5    C4   C3    123.80  3.000
 CMM  N9    C4   C3    107.25  3.000
 CMM  H9    N9   C4    125.86  3.000
 CMM  H9    N9   C8    123.96  3.000
 CMM  C4    N9   C8    110.03  3.000
 CMM  H2    C2   C1    120.69  3.000
 CMM  H2    C2   C3    120.84  3.000
 CMM  C1    C2   C3    118.47  3.000
 CMM  H1    C1   C6    118.96  3.000
 CMM  H1    C1   C2    119.50  3.000
 CMM  C6    C1   C2    121.53  3.000
 CMM  H6    C6   C5    118.90  3.000
 CMM  H6    C6   C1    119.29  3.000
 CMM  C5    C6   C1    121.81  3.000
 CMM  C15   C5   C6    122.99  3.000
 CMM  C15   C5   C4    121.12  3.000
 CMM  C6    C5   C4    115.79  3.000
 CMM  H152  C15  H151  105.94  3.000
 CMM  H152  C15  C16   109.92  3.000
 CMM  H151  C15  C16   109.41  3.000
 CMM  H152  C15  C5    110.29  3.000
 CMM  H151  C15  C5    110.18  3.000
 CMM  C16   C15  C5    110.97  3.000
 CMM  H162  C16  H161  105.84  3.000
 CMM  H162  C16  C17   110.05  3.000
 CMM  H161  C16  C17   108.02  3.000
 CMM  H162  C16  C15   108.88  3.000
 CMM  H161  C16  C15   109.74  3.000
 CMM  C17   C16  C15   113.99  3.000
 CMM  C22   C17  C18   118.03  3.000
 CMM  C22   C17  C16   120.11  3.000
 CMM  C18   C17  C16   121.82  3.000
 CMM  H18   C18  C19   119.46  3.000
 CMM  H18   C18  C17   119.60  3.000
 CMM  C19   C18  C17   120.91  3.000
 CMM  H19   C19  C20   119.67  3.000
 CMM  H19   C19  C18   119.46  3.000
 CMM  C20   C19  C18   120.86  3.000
 CMM  H22   C22  C21   118.94  3.000
 CMM  H22   C22  C17   119.86  3.000
 CMM  C21   C22  C17   121.14  3.000
 CMM  H21   C21  C20   119.88  3.000
 CMM  H21   C21  C22   119.35  3.000
 CMM  C20   C21  C22   120.75  3.000
 CMM  C23   C20  C21   120.53  3.000
 CMM  C23   C20  C19   121.07  3.000
 CMM  C21   C20  C19   118.25  3.000
 CMM  H232  C23  H231  107.02  3.000
 CMM  H232  C23  C24   108.15  3.000
 CMM  H231  C23  C24   109.83  3.000
 CMM  H232  C23  C20   111.26  3.000
 CMM  H231  C23  C20   110.02  3.000
 CMM  C24   C23  C20   110.49  3.000
 CMM  H24   C24  N29   108.92  3.000
 CMM  H24   C24  C25   106.19  3.000
 CMM  N29   C24  C25   114.04  3.000
 CMM  H24   C24  C23   108.01  3.000
 CMM  N29   C24  C23   110.15  3.000
 CMM  C25   C24  C23   109.31  3.000
 CMM  O28   C25  O26   124.38  3.000
 CMM  O28   C25  C24   122.33  3.000
 CMM  O26   C25  C24   113.25  3.000
 CMM  C27   O26  C25   117.44  3.000
 CMM  H273  C27  H272  109.32  3.000
 CMM  H273  C27  H271  109.46  3.000
 CMM  H272  C27  H271  109.44  3.000
 CMM  H273  C27  O26   111.28  3.000
 CMM  H272  C27  O26   111.37  3.000
 CMM  H271  C27  O26   105.90  3.000
 CMM  H29   N29  C30   118.82  3.000
 CMM  H29   N29  C24   118.38  3.000
 CMM  C30   N29  C24   122.64  3.000
 CMM  C31   C30  O38   122.64  3.000
 CMM  C31   C30  N29   115.19  3.000
 CMM  O38   C30  N29   122.13  3.000
 CMM  H312  C31  H311  106.82  3.000
 CMM  H312  C31  C32   109.13  3.000
 CMM  H311  C31  C32   109.30  3.000
 CMM  H312  C31  C30   111.00  3.000
 CMM  H311  C31  C30   108.52  3.000
 CMM  C32   C31  C30   111.92  3.000
 CMM  H32   C32  C37   109.22  3.000
 CMM  H32   C32  C33   107.97  3.000
 CMM  C37   C32  C33   109.76  3.000
 CMM  H32   C32  C31   108.73  3.000
 CMM  C37   C32  C31   109.83  3.000
 CMM  C33   C32  C31   111.28  3.000
 CMM  H332  C33  H331  107.19  3.000
 CMM  H332  C33  N34   108.45  3.000
 CMM  H331  C33  N34   107.64  3.000
 CMM  H332  C33  C32   111.54  3.000
 CMM  H331  C33  C32   109.47  3.000
 CMM  N34   C33  C32   112.34  3.000
 CMM  H372  C37  H371  106.42  3.000
 CMM  H372  C37  C36   108.72  3.000
 CMM  H371  C37  C36   110.42  3.000
 CMM  H372  C37  C32   108.72  3.000
 CMM  H371  C37  C32   110.32  3.000
 CMM  C36   C37  C32   112.05  3.000
 CMM  H362  C36  H361  106.84  3.000
 CMM  H362  C36  C35   109.55  3.000
 CMM  H361  C36  C35   109.30  3.000
 CMM  H362  C36  C37   110.16  3.000
 CMM  H361  C36  C37   110.33  3.000
 CMM  C35   C36  C37   110.57  3.000
 CMM  H352  C35  H351  106.56  3.000
 CMM  H352  C35  N34   107.81  3.000
 CMM  H351  C35  N34   111.30  3.000
 CMM  H352  C35  C36   109.65  3.000
 CMM  H351  C35  C36   110.41  3.000
 CMM  N34   C35  C36   110.96  3.000
 CMM  C39   N34  C35   121.94  3.000
 CMM  C39   N34  C33   118.53  3.000
 CMM  C35   N34  C33   112.53  3.000
 CMM  N40   C39  N41   124.51  3.000
 CMM  N40   C39  N34   114.60  3.000
 CMM  N41   C39  N34   120.88  3.000
 CMM  H41   N41  C39   110.39  3.000
 CMM  H402  N40  H401  111.54  3.000
 CMM  H402  N40  C39   117.21  3.000
 CMM  H401  N40  C39   114.45  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
 CMM  CONST_01  C4    N9   C8   C7      0.00   0.0  0
 CMM  CONST_02  N9    C4   C3   C7      0.00   0.0  0
 CMM  CONST_03  C5    C4   C3   C7    180.00   0.0  0
 CMM  CONST_04  C1    C2   C3   C7    180.00   0.0  0
 CMM  CONST_05  C4    C3   C7   C8      0.00   0.0  0
 CMM  CONST_06  C2    C3   C7   C8    180.00   0.0  0
 CMM  CONST_07  C3    C4   N9   C8      0.00   0.0  0
 CMM  CONST_08  C5    C4   N9   C8    180.00   0.0  0
 CMM  CONST_09  N9    C8   C7   C3      0.00   0.0  0
 CMM  CONST_10  C6    C5   C4   C3      0.00   0.0  0
 CMM  CONST_11  C6    C1   C2   C3      0.00   0.0  0
 CMM  CONST_12  C1    C2   C3   C4      0.00   0.0  0
 CMM  CONST_13  C1    C6   C5   C4      0.00   0.0  0
 CMM  CONST_14  C2    C3   C4   N9    180.00   0.0  0
 CMM  CONST_15  C6    C5   C4   N9    180.00   0.0  0
 CMM  CONST_16  C5    C4   C3   C2      0.00   0.0  0
 CMM  CONST_17  C5    C6   C1   C2      0.00   0.0  0
 CMM  CONST_18  C20   C19  C18  C17     0.00   0.0  0
 CMM  CONST_19  C20   C21  C22  C17     0.00   0.0  0
 CMM  CONST_20  C21   C22  C17  C18     0.00   0.0  0
 CMM  CONST_21  C21   C20  C19  C18     0.00   0.0  0
 CMM  CONST_22  C22   C17  C18  C19     0.00   0.0  0
 CMM  CONST_23  C22   C21  C20  C19     0.00   0.0  0
 CMM  CONST_24  N9    C8   C7   C10   180.00   0.0  0
 CMM  CONST_25  C4    C3   C7   C10   180.00   0.0  0
 CMM  CONST_26  C2    C3   C7   C10     0.00   0.0  0
 CMM  CONST_27  C15   C5   C4   C3    180.00   0.0  0
 CMM  CONST_28  C15   C5   C4   N9      0.00   0.0  0
 CMM  CONST_29  C15   C5   C6   C1    180.00   0.0  0
 CMM  CONST_30  C19   C18  C17  C16   180.00   0.0  0
 CMM  CONST_31  C21   C22  C17  C16   180.00   0.0  0
 CMM  CONST_32  C23   C20  C19  C18   180.00   0.0  0
 CMM  CONST_33  C23   C20  C21  C22   180.00   0.0  0
 CMM  CONST_34  H9    N9   C8   C7    180.00   0.0  0
 CMM  CONST_35  H2    C2   C3   C7      0.00   0.0  0
 CMM  CONST_36  H8    C8   C7   C3    180.00   0.0  0
 CMM  CONST_37  H1    C1   C2   C3    180.00   0.0  0
 CMM  CONST_38  H6    C6   C5   C4    180.00   0.0  0
 CMM  CONST_39  H19   C19  C18  C17   180.00   0.0  0
 CMM  CONST_40  H21   C21  C22  C17   180.00   0.0  0
 CMM  CONST_41  H22   C22  C17  C18   180.00   0.0  0
 CMM  CONST_42  H18   C18  C17  C22   180.00   0.0  0
 CMM  CONST_43  N41   C39  N34  C33     0.00   0.0  0
 CMM  CONST_44  N40   C39  N34  C33   180.00   0.0  0
 CMM  CONST_47  H41   N41  C39  N34   180.00   0.0  0
 CMM  CONST_48  H401  N40  C39  N34   180.00   0.0  0
 CMM  CONST_50  O38   C30  N29  C24     0.00   0.0  0
 CMM  CONST_51  C31   C30  N29  C24   180.00   0.0  0
 CMM  CONST_52  H29   N29  C30  O38   180.00   0.0  0
 CMM  Var_01    C35   N34  C33  C32    58.65  30.0  1
 CMM  Var_02    C35   C36  C37  C32   -52.40  30.0  1
 CMM  Var_03    C36   C35  N34  C33   -58.83  30.0  1
 CMM  Var_04    N34   C35  C36  C37    55.14  30.0  1
 CMM  Var_05    C8    C7   C10  C11    -1.24  30.0  2
 CMM  Var_06    C16   C15  C5   C4    -80.32  30.0  2
 CMM  Var_07    C17   C16  C15  C5    165.38  30.0  3
 CMM  Var_08    C18   C17  C16  C15   113.78  30.0  2
 CMM  Var_09    C24   C23  C20  C19   111.17  30.0  2
 CMM  Var_10    C7    C10  C11  O13   -42.23  30.0  2
 CMM  Var_11    C32   C31  C30  N29   105.36  30.0  3
 CMM  Var_12    O28   C25  O26  C27     0.28  30.0  1
 CMM  Var_13    H271  C27  O26  C25  -179.84  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
 CMM  chir_01  C24  C23  C25  N29  negativ
 CMM  chir_02  C32  C31  C33  C37  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
 CMM  plan-1  C16   0.020
 CMM  plan-1  C17   0.020
 CMM  plan-1  C18   0.020
 CMM  plan-1  C19   0.020
 CMM  plan-1  C22   0.020
 CMM  plan-1  C21   0.020
 CMM  plan-1  C20   0.020
 CMM  plan-1  C23   0.020
 CMM  plan-1  H18   0.020
 CMM  plan-1  H19   0.020
 CMM  plan-1  H22   0.020
 CMM  plan-1  H21   0.020
 CMM  plan-2  C24   0.020
 CMM  plan-2  C25   0.020
 CMM  plan-2  O26   0.020
 CMM  plan-2  O28   0.020
 CMM  plan-3  C10   0.020
 CMM  plan-3  C7    0.020
 CMM  plan-3  C8    0.020
 CMM  plan-3  C3    0.020
 CMM  plan-3  C4    0.020
 CMM  plan-3  N9    0.020
 CMM  plan-3  C2    0.020
 CMM  plan-3  C1    0.020
 CMM  plan-3  C6    0.020
 CMM  plan-3  C5    0.020
 CMM  plan-3  C15   0.020
 CMM  plan-3  H8    0.020
 CMM  plan-3  H9    0.020
 CMM  plan-3  H2    0.020
 CMM  plan-3  H1    0.020
 CMM  plan-3  H6    0.020
 CMM  plan-4  C11   0.020
 CMM  plan-4  C10   0.020
 CMM  plan-4  O14   0.020
 CMM  plan-4  C7    0.020
 CMM  plan-5  C24   0.020
 CMM  plan-5  N29   0.020
 CMM  plan-5  C30   0.020
 CMM  plan-5  O38   0.020
 CMM  plan-5  C31   0.020
 CMM  plan-5  H29   0.020
 CMM  plan-6  C33   0.020
 CMM  plan-6  C35   0.020
 CMM  plan-6  N34   0.020
 CMM  plan-6  C39   0.020
 CMM  plan-6  N41   0.020
 CMM  plan-6  N40   0.020
 CMM  plan-6  H41   0.020
 CMM  plan-6  H401  0.020
 CMM  plan-6  H402  0.020
 CMM  plan-7  O13   0.020
 CMM  plan-7  C11   0.020
 CMM  plan-7  O12   0.020
 CMM  plan-7  C10   0.020

