# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 24 13:20:07 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(N[C@H](CCCC[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]c2cn5)C(=O)OC)c1
#
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
 QLM  QLM  'methyl (2R,7S)-7-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-14-[(methoxycarbonyl)amino]-2,3,4,5,6,7-hexahydro-1H-8,11-epimino-1,9-benzodiazacyclotridecine-2-carboxylate'  ligand  74  44  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QLM
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
 QLM  C13  C   C1    0  -0.239    5.3912   0.1022  -0.7335
 QLM  C18  C   CH2   0  -0.451   -0.2327  -1.0111  -2.2842
 QLM  C17  C   CH1   0  -0.219    0.6124   0.1539  -1.7447
 QLM  C15  C   C     0   0.543    3.0218   0.3110  -1.3016
 QLM  C19  C   CH2   0  -0.539   -0.7858  -1.9628  -1.2102
 QLM  C20  C   CH2   0  -0.489   -2.1472  -2.5728  -1.5840
 QLM  C22  C   CR5   0   0.476   -0.1599   0.9471  -0.7192
 QLM  C24  C   CR15  0  -0.297   -0.7731   1.9313   1.0761
 QLM  C34  C   C     0   0.729   -8.4441   0.9671   1.0414
 QLM  C27  C   CR6   0   0.000   -3.3538   1.6727   0.7534
 QLM  C2   C   CR16  0  -0.270    8.8644  -0.3843   0.6643
 QLM  C3   C   CR16  0  -0.150    8.9119  -1.7565   0.8373
 QLM  C4   C   CR6   0  -0.081    7.7860  -2.5040   0.5267
 QLM  C5   C   CR16  0  -0.278    6.6356  -1.9121   0.0360
 QLM  C6   C   CR6   0   0.002    6.5794  -0.5311  -0.1564
 QLM  C7   C   CR6   0   0.380    7.7162   0.2130   0.1710
 QLM  N8   N   NR5   0  -0.391    7.7091   1.6194   0.0165
 QLM  C9   C   CR15  0   0.129    8.5580   2.4036  -0.6566
 QLM  N10  N   N     0  -0.290    8.1909   3.6433  -0.4765
 QLM  N11  N   N     0  -0.011    7.1059   3.5972   0.3013
 QLM  N12  N   N     0  -0.118    6.8083   2.4006   0.6095
 QLM  C14  C   C1    0  -0.354    4.1469  -0.3578  -0.5998
 QLM  O16  O   O     0  -0.515    3.1736   1.3171  -1.9817
 QLM  N21  N   NH1   0  -0.566    1.8439  -0.3238  -1.1683
 QLM  N23  N   N     0  -0.476    0.3158   1.4936   0.3720
 QLM  C25  C   CR5   0   0.335   -1.9316   1.6379   0.4056
 QLM  N26  N   NR15  0  -0.690   -1.5027   1.0490  -0.7552
 QLM  C28  C   CR16  0  -0.362   -3.9926   2.8399   1.1469
 QLM  C29  C   CR16  0  -0.273   -5.3531   2.8713   1.4060
 QLM  C30  C   CR6   0   0.265   -6.1037   1.7039   1.2760
 QLM  C31  C   CR16  0  -0.403   -5.4742   0.5046   0.9478
 QLM  C32  C   CR6   0   0.420   -4.1077   0.4780   0.6770
 QLM  N33  N   NH1   0  -0.620   -7.4745   1.7851   1.5309
 QLM  O35  O   O     0  -0.523   -8.2721  -0.0145   0.3549
 QLM  O36  O   O2    0  -0.506   -9.6386   1.4079   1.4329
 QLM  C37  C   CH3   0  -0.373  -10.7751   0.6681   0.9902
 QLM  C38  C   CH2   0  -0.464   -3.0260  -2.9756  -0.3848
 QLM  C39  C   CH1   0  -0.156   -4.0898  -1.9345   0.0328
 QLM  N40  N   NH1   0  -0.770   -3.4517  -0.6850   0.3187
 QLM  C41  C   C     0   0.478   -5.0825  -1.7630  -1.1097
 QLM  O42  O   O     0  -0.201   -5.0224  -0.9120  -1.9589
 QLM  O43  O   O2    0  -0.513   -6.0034  -2.7127  -1.0760
 QLM  C44  C   CH3   0  -0.441   -6.9874  -2.7140  -2.1108
 QLM  H49  H   H     0   0.262    5.5476   0.9939  -1.3305
 QLM  H52  H   HCH2  0   0.249   -1.0555  -0.5817  -2.8632
 QLM  H53  H   HCH2  0   0.301    0.3670  -1.5591  -3.0132
 QLM  H51  H   HCH1  0   0.313    0.8756   0.7952  -2.5891
 QLM  H55  H   HCH2  0   0.248   -0.0683  -2.7642  -1.0193
 QLM  H54  H   HCH2  0   0.245   -0.8738  -1.4320  -0.2605
 QLM  H57  H   HCH2  0   0.261   -2.6896  -1.8704  -2.2199
 QLM  H56  H   HCH2  0   0.254   -1.9768  -3.4512  -2.2096
 QLM  H59  H   HCR5  0   0.254   -0.6759   2.3983   2.0444
 QLM  H45  H   HCR6  0   0.281    9.7224   0.2202   0.9269
 QLM  H46  H   HCR6  0   0.279    9.8050  -2.2297   1.2153
 QLM  H47  H   HCR6  0   0.296    5.7848  -2.5286  -0.2205
 QLM  H48  H   HCR5  0   0.333    9.3889   2.0439  -1.2400
 QLM  H50  H   H     0   0.274    3.9256  -1.2234   0.0117
 QLM  H58  H   HNH1  0   0.394    1.7843  -1.0980  -0.5245
 QLM  H74  H   HNR5  0   0.419   -2.1200   0.6662  -1.4541
 QLM  H60  H   HCR6  0   0.274   -3.4199   3.7559   1.2119
 QLM  H61  H   HCR6  0   0.270   -5.8311   3.8037   1.6753
 QLM  H62  H   HCR6  0   0.270   -6.0488  -0.4085   0.9328
 QLM  H63  H   HNH1  0   0.409   -7.7885   2.6227   1.9985
 QLM  H64  H   HCH3  0   0.279  -11.6369   1.1624   1.4288
 QLM  H66  H   HCH3  0   0.173  -10.8652   0.6866  -0.0954
 QLM  H65  H   HCH3  0   0.170  -10.7398  -0.3654   1.3325
 QLM  H68  H   HCH2  0   0.258   -3.5466  -3.9106  -0.5918
 QLM  H67  H   HCH2  0   0.224   -2.3887  -3.1797   0.4804
 QLM  H69  H   HCH1  0   0.243   -4.6350  -2.3464   0.8932
 QLM  H70  H   HNH1  0   0.399   -2.5352  -0.7849   0.7252
 QLM  H71  H   HCH3  0   0.244   -7.5947  -1.8107  -2.0728
 QLM  H72  H   HCH3  0   0.232   -6.5311  -2.8045  -3.0959
 QLM  H73  H   HCH3  0   0.267   -7.6150  -3.5801  -1.9242
 QLM  CL1  CL  CL    0  -0.100    7.8231  -4.2183   0.7373

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
 QLM  N10  C9   aromatic  1.305  0.020  1.305
 QLM  N10  N11  aromatic  1.336  0.020  1.336
 QLM  C9   N8   aromatic  1.337  0.020  1.337
 QLM  N11  N12  aromatic  1.271  0.020  1.271
 QLM  N8   N12  aromatic  1.332  0.020  1.332
 QLM  N8   C7   single    1.415  0.020  1.415
 QLM  C7   C2   aromatic  1.385  0.020  1.385
 QLM  C7   C6   aromatic  1.398  0.020  1.398
 QLM  C2   C3   aromatic  1.384  0.020  1.384
 QLM  N23  C24  aromatic  1.369  0.020  1.369
 QLM  N23  C22  aromatic  1.310  0.020  1.310
 QLM  C18  C19  single    1.538  0.020  1.538
 QLM  C18  C17  single    1.537  0.020  1.537
 QLM  C3   C4   aromatic  1.387  0.020  1.387
 QLM  C6   C13  single    1.465  0.020  1.465
 QLM  C6   C5   aromatic  1.395  0.020  1.395
 QLM  C19  C20  single    1.538  0.020  1.538
 QLM  C24  C25  aromatic  1.370  0.020  1.370
 QLM  C13  C14  double    1.333  0.020  1.333
 QLM  C44  O43  single    1.428  0.020  1.428
 QLM  O43  C41  single    1.323  0.020  1.323
 QLM  N21  C17  single    1.441  0.020  1.441
 QLM  N21  C15  single    1.345  0.020  1.345
 QLM  C22  C17  single    1.509  0.020  1.509
 QLM  C22  N26  aromatic  1.347  0.020  1.347
 QLM  C4   C5   aromatic  1.384  0.020  1.384
 QLM  C4   CL1  single    1.728  0.020  1.728
 QLM  C14  C15  single    1.485  0.020  1.485
 QLM  C25  N26  aromatic  1.370  0.020  1.370
 QLM  C25  C27  aromatic  1.465  0.020  1.465
 QLM  C20  C38  single    1.540  0.020  1.540
 QLM  C15  O16  double    1.224  0.020  1.224
 QLM  C41  C39  single    1.523  0.020  1.523
 QLM  C41  O42  double    1.204  0.020  1.204
 QLM  C39  C38  single    1.546  0.020  1.546
 QLM  C39  N40  single    1.432  0.020  1.432
 QLM  C27  C28  single    1.388  0.020  1.388
 QLM  C27  C32  aromatic  1.415  0.020  1.415
 QLM  C28  C29  aromatic  1.385  0.020  1.385
 QLM  N40  C32  single    1.382  0.020  1.382
 QLM  C32  C31  single    1.393  0.020  1.393
 QLM  C29  C30  aromatic  1.394  0.020  1.394
 QLM  C31  C30  aromatic  1.394  0.020  1.394
 QLM  C30  N33  single    1.397  0.020  1.397
 QLM  O35  C34  double    1.210  0.020  1.210
 QLM  N33  C34  single    1.360  0.020  1.360
 QLM  C34  O36  single    1.332  0.020  1.332
 QLM  O36  C37  single    1.427  0.020  1.427
 QLM  C13  H49  single    0.930  0.020  1.080
 QLM  C18  H52  single    0.970  0.020  1.090
 QLM  C18  H53  single    0.970  0.020  1.090
 QLM  C17  H51  single    0.970  0.020  1.090
 QLM  C19  H55  single    0.970  0.020  1.090
 QLM  C19  H54  single    0.970  0.020  1.090
 QLM  C20  H57  single    0.970  0.020  1.090
 QLM  C20  H56  single    0.970  0.020  1.090
 QLM  C24  H59  single    0.930  0.020  1.080
 QLM  C2   H45  single    0.930  0.020  1.080
 QLM  C3   H46  single    0.930  0.020  1.080
 QLM  C5   H47  single    0.930  0.020  1.080
 QLM  C9   H48  single    0.930  0.020  1.080
 QLM  C14  H50  single    0.930  0.020  1.080
 QLM  N21  H58  single    0.860  0.020  1.020
 QLM  N26  H74  single    0.860  0.020  1.020
 QLM  C28  H60  single    0.930  0.020  1.080
 QLM  C29  H61  single    0.930  0.020  1.080
 QLM  C31  H62  single    0.930  0.020  1.080
 QLM  N33  H63  single    0.860  0.020  1.020
 QLM  C37  H64  single    0.970  0.020  1.090
 QLM  C37  H66  single    0.970  0.020  1.090
 QLM  C37  H65  single    0.970  0.020  1.090
 QLM  C38  H68  single    0.970  0.020  1.090
 QLM  C38  H67  single    0.970  0.020  1.090
 QLM  C39  H69  single    0.970  0.020  1.090
 QLM  N40  H70  single    0.890  0.020  1.040
 QLM  C44  H71  single    0.970  0.020  1.090
 QLM  C44  H72  single    0.970  0.020  1.090
 QLM  C44  H73  single    0.970  0.020  1.090

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
 QLM  H49  C13  C14  118.26  3.000
 QLM  H49  C13  C6   117.09  3.000
 QLM  C14  C13  C6   124.63  3.000
 QLM  H53  C18  H52  104.89  3.000
 QLM  H53  C18  C19  110.69  3.000
 QLM  H52  C18  C19  110.00  3.000
 QLM  H53  C18  C17  108.23  3.000
 QLM  H52  C18  C17  107.57  3.000
 QLM  C19  C18  C17  114.94  3.000
 QLM  H51  C17  N21  107.33  3.000
 QLM  H51  C17  C22  109.88  3.000
 QLM  N21  C17  C22  109.87  3.000
 QLM  H51  C17  C18  107.82  3.000
 QLM  C22  C17  C18  110.82  3.000
 QLM  N21  C17  C18  111.04  3.000
 QLM  N21  C15  O16  123.49  3.000
 QLM  O16  C15  C14  122.60  3.000
 QLM  N21  C15  C14  113.84  3.000
 QLM  H54  C19  H55  104.93  3.000
 QLM  H54  C19  C20  109.45  3.000
 QLM  H55  C19  C20  109.44  3.000
 QLM  H54  C19  C18  109.61  3.000
 QLM  H55  C19  C18  109.86  3.000
 QLM  C20  C19  C18  113.21  3.000
 QLM  H56  C20  H57  105.15  3.000
 QLM  H56  C20  C38  108.95  3.000
 QLM  H57  C20  C38  109.77  3.000
 QLM  H56  C20  C19  108.68  3.000
 QLM  H57  C20  C19  109.03  3.000
 QLM  C38  C20  C19  114.81  3.000
 QLM  N26  C22  N23  110.65  3.000
 QLM  N26  C22  C17  122.13  3.000
 QLM  N23  C22  C17  126.84  3.000
 QLM  H59  C24  C25  127.43  3.000
 QLM  H59  C24  N23  121.88  3.000
 QLM  C25  C24  N23  110.64  3.000
 QLM  O36  C34  O35  124.24  3.000
 QLM  O36  C34  N33  109.55  3.000
 QLM  O35  C34  N33  126.22  3.000
 QLM  C32  C27  C28  118.71  3.000
 QLM  C32  C27  C25  118.99  3.000
 QLM  C28  C27  C25  122.30  3.000
 QLM  H45  C2   C7   120.19  3.000
 QLM  H45  C2   C3   119.76  3.000
 QLM  C7   C2   C3   120.04  3.000
 QLM  H46  C3   C4   120.94  3.000
 QLM  H46  C3   C2   120.47  3.000
 QLM  C4   C3   C2   118.59  3.000
 QLM  C5   C4   C3   121.60  3.000
 QLM  C5   C4   CL1  119.05  3.000
 QLM  C3   C4   CL1  119.35  3.000
 QLM  H47  C5   C6   119.98  3.000
 QLM  H47  C5   C4   119.63  3.000
 QLM  C6   C5   C4   120.38  3.000
 QLM  C7   C6   C5   117.51  3.000
 QLM  C5   C6   C13  120.99  3.000
 QLM  C7   C6   C13  121.46  3.000
 QLM  N8   C7   C6   119.97  3.000
 QLM  C6   C7   C2   121.88  3.000
 QLM  N8   C7   C2   118.14  3.000
 QLM  N12  N8   C9   108.03  3.000
 QLM  N12  N8   C7   122.54  3.000
 QLM  C9   N8   C7   129.39  3.000
 QLM  H48  C9   N10  127.50  3.000
 QLM  H48  C9   N8   124.50  3.000
 QLM  N10  C9   N8   107.99  3.000
 QLM  N11  N10  C9   106.02  3.000
 QLM  N12  N11  N10  111.34  3.000
 QLM  N11  N12  N8   106.62  3.000
 QLM  H50  C14  C15  118.17  3.000
 QLM  H50  C14  C13  121.55  3.000
 QLM  C15  C14  C13  120.28  3.000
 QLM  H58  N21  C15  118.51  3.000
 QLM  H58  N21  C17  117.34  3.000
 QLM  C15  N21  C17  123.53  3.000
 QLM  C24  N23  C22  105.85  3.000
 QLM  N26  C25  C27  121.02  3.000
 QLM  C27  C25  C24  134.40  3.000
 QLM  N26  C25  C24  104.00  3.000
 QLM  H74  N26  C25  123.97  3.000
 QLM  H74  N26  C22  126.89  3.000
 QLM  C25  N26  C22  108.77  3.000
 QLM  H60  C28  C29  119.29  3.000
 QLM  H60  C28  C27  119.04  3.000
 QLM  C29  C28  C27  121.62  3.000
 QLM  H61  C29  C30  120.47  3.000
 QLM  H61  C29  C28  120.00  3.000
 QLM  C30  C29  C28  119.50  3.000
 QLM  N33  C30  C31  122.44  3.000
 QLM  N33  C30  C29  117.57  3.000
 QLM  C31  C30  C29  119.95  3.000
 QLM  H62  C31  C32  120.23  3.000
 QLM  H62  C31  C30  119.40  3.000
 QLM  C32  C31  C30  120.35  3.000
 QLM  N40  C32  C31  122.12  3.000
 QLM  C31  C32  C27  119.74  3.000
 QLM  N40  C32  C27  118.14  3.000
 QLM  H63  N33  C30  115.99  3.000
 QLM  H63  N33  C34  116.37  3.000
 QLM  C30  N33  C34  126.81  3.000
 QLM  C37  O36  C34  116.85  3.000
 QLM  H65  C37  H66  109.38  3.000
 QLM  H65  C37  H64  109.31  3.000
 QLM  H66  C37  H64  109.21  3.000
 QLM  H65  C37  O36  111.64  3.000
 QLM  H66  C37  O36  111.49  3.000
 QLM  H64  C37  O36  105.72  3.000
 QLM  H67  C38  H68  105.57  3.000
 QLM  H67  C38  C39  108.24  3.000
 QLM  H68  C38  C39  107.47  3.000
 QLM  H67  C38  C20  109.40  3.000
 QLM  H68  C38  C20  110.42  3.000
 QLM  C39  C38  C20  115.27  3.000
 QLM  H69  C39  C41  107.83  3.000
 QLM  H69  C39  N40  113.07  3.000
 QLM  C41  C39  N40  109.99  3.000
 QLM  H69  C39  C38  107.49  3.000
 QLM  N40  C39  C38  109.57  3.000
 QLM  C41  C39  C38  108.76  3.000
 QLM  H70  N40  C39  113.54  3.000
 QLM  H70  N40  C32  114.23  3.000
 QLM  C39  N40  C32  125.06  3.000
 QLM  O43  C41  O42  124.06  3.000
 QLM  O42  C41  C39  125.19  3.000
 QLM  O43  C41  C39  110.71  3.000
 QLM  C44  O43  C41  117.49  3.000
 QLM  H73  C44  H72  109.34  3.000
 QLM  H73  C44  H71  109.46  3.000
 QLM  H72  C44  H71  109.51  3.000
 QLM  H73  C44  O43  105.93  3.000
 QLM  H72  C44  O43  111.52  3.000
 QLM  H71  C44  O43  110.99  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
 QLM  CONST_01  C25  C24  N23  C22     0.00   0.0  0
 QLM  CONST_02  C24  C25  N26  C22     0.00   0.0  0
 QLM  CONST_03  C27  C25  N26  C22   180.00   0.0  0
 QLM  CONST_04  N26  C22  N23  C24     0.00   0.0  0
 QLM  CONST_07  N23  C24  C25  C27   180.00   0.0  0
 QLM  CONST_08  C30  C29  C28  C27     0.00   0.0  0
 QLM  CONST_09  C30  C31  C32  C27     0.00   0.0  0
 QLM  CONST_12  C5   C6   C7   C2      0.00   0.0  0
 QLM  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 QLM  CONST_14  N8   C7   C2   C3    180.00   0.0  0
 QLM  CONST_15  C6   C7   C2   C3      0.00   0.0  0
 QLM  CONST_16  C6   C5   C4   C3      0.00   0.0  0
 QLM  CONST_17  C7   C2   C3   C4      0.00   0.0  0
 QLM  CONST_18  C7   C6   C5   C4      0.00   0.0  0
 QLM  CONST_19  N8   C7   C6   C5    180.00   0.0  0
 QLM  CONST_22  N10  C9   N8   C7    180.00   0.0  0
 QLM  CONST_23  N11  N12  N8   C7    180.00   0.0  0
 QLM  CONST_24  N11  N10  C9   N8      0.00   0.0  0
 QLM  CONST_25  N10  N11  N12  N8      0.00   0.0  0
 QLM  CONST_26  N12  N11  N10  C9      0.00   0.0  0
 QLM  CONST_27  N11  N12  N8   C9      0.00   0.0  0
 QLM  CONST_28  N12  N8   C9   N10     0.00   0.0  0
 QLM  CONST_29  N26  C25  C24  N23     0.00   0.0  0
 QLM  CONST_30  C25  N26  C22  N23     0.00   0.0  0
 QLM  CONST_31  C29  C28  C27  C25   180.00   0.0  0
 QLM  CONST_32  C31  C32  C27  C25   180.00   0.0  0
 QLM  CONST_35  C31  C32  C27  C28     0.00   0.0  0
 QLM  CONST_36  C31  C30  C29  C28     0.00   0.0  0
 QLM  CONST_37  C32  C27  C28  C29     0.00   0.0  0
 QLM  CONST_38  C32  C31  C30  C29     0.00   0.0  0
 QLM  CONST_39  C39  N40  C32  C27   180.00   0.0  0
 QLM  CONST_40  C39  N40  C32  C31     0.00   0.0  0
 QLM  CONST_41  N8   C7   C6   C13     0.00   0.0  0
 QLM  CONST_42  C2   C7   C6   C13   180.00   0.0  0
 QLM  CONST_43  C4   C5   C6   C13   180.00   0.0  0
 QLM  CONST_44  C2   C3   C4   CL1   180.00   0.0  0
 QLM  CONST_45  C6   C5   C4   CL1   180.00   0.0  0
 QLM  CONST_46  N33  C30  C29  C28   180.00   0.0  0
 QLM  CONST_47  N33  C30  C31  C32   180.00   0.0  0
 QLM  CONST_48  H74  N26  C22  C17     0.00   0.0  0
 QLM  CONST_49  H59  C24  N23  C22   180.00   0.0  0
 QLM  CONST_50  H61  C29  C28  C27   180.00   0.0  0
 QLM  CONST_51  H62  C31  C32  C27   180.00   0.0  0
 QLM  CONST_52  H47  C5   C4   C3    180.00   0.0  0
 QLM  CONST_53  H45  C2   C3   C4    180.00   0.0  0
 QLM  CONST_54  H46  C3   C4   C5    180.00   0.0  0
 QLM  CONST_55  H48  C9   N8   C7      0.00   0.0  0
 QLM  CONST_56  H60  C28  C27  C25     0.00   0.0  0
 QLM  CONST_60  H63  N33  C30  C29     0.00   0.0  0
 QLM  CONST_61  C14  C15  N21  C17   180.00   0.0  0
 QLM  CONST_62  O16  C15  N21  C17     0.00   0.0  0
 QLM  CONST_63  O35  C34  N33  C30     0.00   0.0  0
 QLM  CONST_64  O36  C34  N33  C30   180.00   0.0  0
 QLM  CONST_65  H58  N21  C15  C14     0.00   0.0  0
 QLM  Var_01    C38  C20  C19  C18  -153.31  30.0  1
 QLM  Var_02    C20  C19  C18  C17   147.97  30.0  1
 QLM  Var_03    C39  C38  C20  C19    96.81  30.0  1
 QLM  Var_04    C14  C13  C6   C5     30.11  30.0  2
 QLM  Var_05    C6   C13  C14  C15  -175.92   0.0  2
 QLM  Var_06    N21  C15  C14  C13   174.68  30.0  2
 QLM  Var_07    H64  C37  O36  C34   178.56  30.0  3
 QLM  Var_08    H71  C44  O43  C41   -63.34  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
 QLM  chir_01  C17  C18  N21  C22  positiv
 QLM  chir_02  C39  N40  C41  C38  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
 QLM  plan-1   C17  0.020
 QLM  plan-1   C22  0.020
 QLM  plan-1   C24  0.020
 QLM  plan-1   C27  0.020
 QLM  plan-1   N23  0.020
 QLM  plan-1   C25  0.020
 QLM  plan-1   N26  0.020
 QLM  plan-1   H59  0.020
 QLM  plan-1   H74  0.020
 QLM  plan-2   C39  0.020
 QLM  plan-2   C41  0.020
 QLM  plan-2   O42  0.020
 QLM  plan-2   O43  0.020
 QLM  plan-3   C34  0.020
 QLM  plan-3   N33  0.020
 QLM  plan-3   O35  0.020
 QLM  plan-3   O36  0.020
 QLM  plan-4   C27  0.020
 QLM  plan-4   C25  0.020
 QLM  plan-4   C28  0.020
 QLM  plan-4   C29  0.020
 QLM  plan-4   C30  0.020
 QLM  plan-4   C31  0.020
 QLM  plan-4   C32  0.020
 QLM  plan-4   N33  0.020
 QLM  plan-4   N40  0.020
 QLM  plan-4   H60  0.020
 QLM  plan-4   H61  0.020
 QLM  plan-4   H62  0.020
 QLM  plan-5   C7   0.020
 QLM  plan-5   N8   0.020
 QLM  plan-5   C9   0.020
 QLM  plan-5   N10  0.020
 QLM  plan-5   N11  0.020
 QLM  plan-5   N12  0.020
 QLM  plan-5   H48  0.020
 QLM  plan-6   C13  0.020
 QLM  plan-6   C2   0.020
 QLM  plan-6   C3   0.020
 QLM  plan-6   C4   0.020
 QLM  plan-6   C5   0.020
 QLM  plan-6   C6   0.020
 QLM  plan-6   C7   0.020
 QLM  plan-6   N8   0.020
 QLM  plan-6   H45  0.020
 QLM  plan-6   H46  0.020
 QLM  plan-6   H47  0.020
 QLM  plan-6   CL1  0.020
 QLM  plan-7   C17  0.020
 QLM  plan-7   C15  0.020
 QLM  plan-7   C14  0.020
 QLM  plan-7   O16  0.020
 QLM  plan-7   N21  0.020
 QLM  plan-7   H58  0.020
 QLM  plan-8   C34  0.020
 QLM  plan-8   C30  0.020
 QLM  plan-8   N33  0.020
 QLM  plan-8   H63  0.020
 QLM  plan-9   C32  0.020
 QLM  plan-9   C39  0.020
 QLM  plan-9   N40  0.020
 QLM  plan-9   H70  0.020
 QLM  plan-10  C13  0.020
 QLM  plan-10  C15  0.020
 QLM  plan-10  C6   0.020
 QLM  plan-10  C14  0.020
 QLM  plan-10  H49  0.020
 QLM  plan-10  H50  0.020

