# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 03:07:50 2020
#   Inital geometry file: a 198 line input string
#   Ligand name: (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46
#
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
 6M5  6M5  (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one  ligand  83  43  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6M5
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
 6M5  C1   C  CR6   0   0.300  -2.5910   4.1078  -0.1310
 6M5  C2   C  CR6   0   0.362  -1.9407   2.8579  -0.0004
 6M5  C3   C  CH2   0  -0.174   0.1176   1.6927   0.1791
 6M5  C4   C  CH2   0  -0.466   1.5984   2.0054   0.1683
 6M5  C5   C  CH2   0  -0.469   2.4194   0.7483   0.4356
 6M5  C6   C  CH2   0  -0.176   3.8953   1.0122   0.2314
 6M5  C7   C  CR6   0   0.400   5.9246  -0.2329   0.3351
 6M5  N1   N  N     0  -0.140  12.0936  -1.4850  -0.0944
 6M5  N2   N  N     0  -0.076  12.2040  -0.3415  -0.6434
 6M5  N3   N  NR15  0  -0.510  10.9842   0.1686  -0.6882
 6M5  N4   N  N     0  -0.258  -4.1939  -0.5909   0.2962
 6M5  C8   C  CR16  0  -0.333   6.5567  -1.4362   0.6681
 6M5  C10  C  CR6   0   0.025   8.6890  -0.5253   0.0021
 6M5  C20  C  CH2   0  -0.435  -2.8171  -3.0168   0.9557
 6M5  C30  C  C1    0  -0.222  -8.2969  -0.2031  -1.2335
 6M5  C26  C  C     0   0.588  -6.1393  -1.9456   0.7065
 6M5  N5   N  NT    0  -0.363  -4.8479  -1.7856   0.2994
 6M5  C19  C  CH1   0  -0.076  -3.9819  -2.9205  -0.0332
 6M5  C25  C  CH2   0  -0.424  -3.6067  -2.8296  -1.5118
 6M5  C24  C  CH2   0  -0.442  -2.6260  -3.8799  -2.0281
 6M5  C23  C  CH2   0  -0.441  -1.2118  -3.7129  -1.4700
 6M5  C22  C  CH2   0  -0.424  -0.9504  -4.4294  -0.1465
 6M5  C21  C  CH2   0  -0.451  -2.0918  -4.3605   0.8673
 6M5  C27  C  CH1   0  -0.400  -6.8059  -0.6592   1.1458
 6M5  C32  C  CH1   0  -0.384  -6.3565   0.4695   0.2205
 6M5  C31  C  CH2   0  -0.467  -6.8739   0.2627  -1.2107
 6M5  C29  C  C1    0  -0.225  -8.9444  -0.6495  -0.1615
 6M5  C28  C  CH2   0  -0.465  -8.3212  -0.7657   1.1943
 6M5  C18  C  C     0   0.302  -4.8582   0.4983   0.2377
 6M5  C15  C  CR6   0   0.039  -4.0942   1.7506   0.1434
 6M5  C16  C  CR16  0  -0.353  -4.7194   2.9814   0.0312
 6M5  C17  C  CR16  0  -0.368  -3.9732   4.1510  -0.1054
 6M5  O    O  O2    0  -0.457  -1.7843   5.1718  -0.2552
 6M5  C    C  CH3   0  -0.438  -2.3794   6.4474  -0.3913
 6M5  C14  C  CR16  0  -0.429  -2.6894   1.7090   0.1274
 6M5  O1   O  O2    0  -0.470  -0.5961   2.9008  -0.0200
 6M5  O2   O  O2    0  -0.466   4.6015  -0.1855   0.5292
 6M5  C12  C  CR16  0  -0.369   6.6879   0.8245  -0.1587
 6M5  C11  C  CR16  0  -0.264   8.0562   0.6717  -0.3159
 6M5  C9   C  CR16  0  -0.256   7.9162  -1.5779   0.5018
 6M5  C13  C  CR5   0   0.502  10.1234  -0.6991  -0.1463
 6M5  N    N  N     0  -0.350  10.8295  -1.7451   0.2288
 6M5  H1   H  HCH2  0   0.220  -0.1146   0.9726  -0.6148
 6M5  H2   H  HCH2  0   0.224  -0.1717   1.2368   1.1336
 6M5  H3   H  HCH2  0   0.238   1.8697   2.4331  -0.8014
 6M5  H4   H  HCH2  0   0.242   1.8210   2.7632   0.9240
 6M5  H5   H  HCH2  0   0.243   2.2490   0.4113   1.4615
 6M5  H6   H  HCH2  0   0.239   2.0986  -0.0601  -0.2278
 6M5  H7   H  HCH2  0   0.230   4.0854   1.3207  -0.8022
 6M5  H8   H  HCH2  0   0.230   4.2339   1.8202   0.8896
 6M5  H10  H  HCR6  0   0.273   5.9660  -2.2632   1.0408
 6M5  H11  H  HCH2  0   0.230  -2.1210  -2.1860   0.8163
 6M5  H12  H  HCH2  0   0.237  -3.2328  -2.9045   1.9603
 6M5  H13  H  H     0   0.241  -8.8183  -0.1286  -2.1817
 6M5  H14  H  HCH1  0   0.249  -4.5962  -3.8102   0.1096
 6M5  H15  H  HCH2  0   0.231  -4.5336  -2.8801  -2.0911
 6M5  H16  H  HCH2  0   0.222  -3.1746  -1.8428  -1.7073
 6M5  H17  H  HCH2  0   0.219  -2.9997  -4.8924  -1.8402
 6M5  H18  H  HCH2  0   0.234  -2.5930  -3.7794  -3.1156
 6M5  H19  H  HCH2  0   0.231  -0.4770  -4.0582  -2.2013
 6M5  H20  H  HCH2  0   0.211  -1.0180  -2.6419  -1.3505
 6M5  H21  H  HCH2  0   0.218  -0.7270  -5.4826  -0.3380
 6M5  H22  H  HCH2  0   0.218  -0.0428  -4.0092   0.2963
 6M5  H23  H  HCH2  0   0.235  -1.6962  -4.6245   1.8507
 6M5  H24  H  HCH2  0   0.218  -2.8307  -5.1374   0.6461
 6M5  H25  H  HCH1  0   0.304  -6.4228  -0.4533   2.1541
 6M5  H26  H  HCH1  0   0.287  -6.7744   1.3988   0.6111
 6M5  H27  H  HCH2  0   0.249  -6.2449  -0.4561  -1.7499
 6M5  H28  H  HCH2  0   0.262  -6.7818   1.1957  -1.7720
 6M5  H29  H  H     0   0.242  -9.9836  -0.9460  -0.2526
 6M5  H30  H  HCH2  0   0.253  -8.6228  -1.7002   1.6704
 6M5  H31  H  HCH2  0   0.257  -8.7137   0.0237   1.8440
 6M5  H32  H  HCR6  0   0.253  -5.7970   3.0669   0.0384
 6M5  H33  H  HCR6  0   0.286  -4.4993   5.0910  -0.2013
 6M5  H34  H  HCH3  0   0.231  -2.9575   6.7226   0.4946
 6M5  H35  H  HCH3  0   0.262  -1.5647   7.1564  -0.5141
 6M5  H36  H  HCH3  0   0.231  -3.0298   6.5028  -1.2679
 6M5  H37  H  HCR6  0   0.277  -2.2079   0.7443   0.2028
 6M5  H38  H  HCR6  0   0.291   6.2419   1.7762  -0.4105
 6M5  H39  H  HCR6  0   0.259   8.6151   1.5162  -0.6988
 6M5  H40  H  HCR6  0   0.267   8.3859  -2.5160   0.7654
 6M5  O3   O  O     0  -0.468  -6.6790  -3.0378   0.7485
 6M5  H9   H  HNR5  0   0.449  10.8286   1.0785  -1.0994

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
 6M5  C22  C21  single    1.528  0.020  1.528
 6M5  C22  C23  single    1.528  0.020  1.528
 6M5  C21  C20  single    1.530  0.020  1.530
 6M5  C23  C24  single    1.529  0.020  1.529
 6M5  C20  C19  single    1.531  0.020  1.531
 6M5  N1   N2   aromatic  1.273  0.020  1.273
 6M5  N1   N    aromatic  1.330  0.020  1.330
 6M5  N2   N3   aromatic  1.323  0.020  1.323
 6M5  N3   C13  aromatic  1.337  0.020  1.337
 6M5  N    C13  aromatic  1.317  0.020  1.317
 6M5  O3   C26  double    1.219  0.020  1.219
 6M5  C19  C25  single    1.528  0.020  1.528
 6M5  C19  N5   single    1.466  0.020  1.466
 6M5  C24  C25  single    1.527  0.020  1.527
 6M5  C13  C10  single    1.452  0.020  1.452
 6M5  C26  N5   single    1.363  0.020  1.363
 6M5  C26  C27  single    1.514  0.020  1.514
 6M5  C10  C9   aromatic  1.398  0.020  1.398
 6M5  C10  C11  aromatic  1.391  0.020  1.391
 6M5  C9   C8   aromatic  1.377  0.020  1.377
 6M5  N5   N4   single    1.362  0.020  1.362
 6M5  C11  C12  aromatic  1.386  0.020  1.386
 6M5  C8   C7   aromatic  1.399  0.020  1.399
 6M5  C12  C7   aromatic  1.394  0.020  1.394
 6M5  C27  C28  single    1.520  0.020  1.520
 6M5  C27  C32  single    1.527  0.020  1.527
 6M5  C28  C29  single    1.497  0.020  1.497
 6M5  C7   O2   single    1.338  0.020  1.338
 6M5  N4   C18  double    1.277  0.020  1.277
 6M5  O2   C6   single    1.422  0.020  1.422
 6M5  C6   C5   single    1.513  0.020  1.513
 6M5  C5   C4   single    1.525  0.020  1.525
 6M5  C29  C30  double    1.330  0.020  1.330
 6M5  C18  C32  single    1.499  0.020  1.499
 6M5  C18  C15  single    1.470  0.020  1.470
 6M5  C32  C31  single    1.536  0.020  1.536
 6M5  C30  C31  single    1.497  0.020  1.497
 6M5  C3   C4   single    1.514  0.020  1.514
 6M5  C3   O1   single    1.417  0.020  1.417
 6M5  C14  C15  aromatic  1.406  0.020  1.406
 6M5  C14  C2   aromatic  1.377  0.020  1.377
 6M5  C15  C16  aromatic  1.385  0.020  1.385
 6M5  O1   C2   single    1.345  0.020  1.345
 6M5  C2   C1   aromatic  1.415  0.020  1.415
 6M5  C16  C17  aromatic  1.394  0.020  1.394
 6M5  C1   C17  aromatic  1.383  0.020  1.383
 6M5  C1   O    single    1.341  0.020  1.341
 6M5  O    C    single    1.414  0.020  1.414
 6M5  C3   H1   single    0.970  0.020  1.090
 6M5  C3   H2   single    0.970  0.020  1.090
 6M5  C4   H3   single    0.970  0.020  1.090
 6M5  C4   H4   single    0.970  0.020  1.090
 6M5  C5   H5   single    0.970  0.020  1.090
 6M5  C5   H6   single    0.970  0.020  1.090
 6M5  C6   H7   single    0.970  0.020  1.090
 6M5  C6   H8   single    0.970  0.020  1.090
 6M5  C8   H10  single    0.930  0.020  1.080
 6M5  C20  H11  single    0.970  0.020  1.090
 6M5  C20  H12  single    0.970  0.020  1.090
 6M5  C30  H13  single    0.930  0.020  1.080
 6M5  C19  H14  single    0.970  0.020  1.090
 6M5  C25  H15  single    0.970  0.020  1.090
 6M5  C25  H16  single    0.970  0.020  1.090
 6M5  C24  H17  single    0.970  0.020  1.090
 6M5  C24  H18  single    0.970  0.020  1.090
 6M5  C23  H19  single    0.970  0.020  1.090
 6M5  C23  H20  single    0.970  0.020  1.090
 6M5  C22  H21  single    0.970  0.020  1.090
 6M5  C22  H22  single    0.970  0.020  1.090
 6M5  C21  H23  single    0.970  0.020  1.090
 6M5  C21  H24  single    0.970  0.020  1.090
 6M5  C27  H25  single    0.970  0.020  1.090
 6M5  C32  H26  single    0.970  0.020  1.090
 6M5  C31  H27  single    0.970  0.020  1.090
 6M5  C31  H28  single    0.970  0.020  1.090
 6M5  C29  H29  single    0.930  0.020  1.080
 6M5  C28  H30  single    0.970  0.020  1.090
 6M5  C28  H31  single    0.970  0.020  1.090
 6M5  C16  H32  single    0.930  0.020  1.080
 6M5  C17  H33  single    0.930  0.020  1.080
 6M5  C    H34  single    0.970  0.020  1.090
 6M5  C    H35  single    0.970  0.020  1.090
 6M5  C    H36  single    0.970  0.020  1.090
 6M5  C14  H37  single    0.930  0.020  1.080
 6M5  C12  H38  single    0.930  0.020  1.080
 6M5  C11  H39  single    0.930  0.020  1.080
 6M5  C9   H40  single    0.930  0.020  1.080
 6M5  N3   H9   single    0.860  0.020  1.020

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
 6M5  O    C1   C17  125.32  3.000
 6M5  O    C1   C2   115.66  3.000
 6M5  C17  C1   C2   119.02  3.000
 6M5  O1   C2   C14  124.84  3.000
 6M5  O1   C2   C1   115.45  3.000
 6M5  C14  C2   C1   119.71  3.000
 6M5  H2   C3   H1   107.54  3.000
 6M5  H2   C3   O1   110.11  3.000
 6M5  H1   C3   O1   110.57  3.000
 6M5  H2   C3   C4   110.50  3.000
 6M5  H1   C3   C4   109.73  3.000
 6M5  O1   C3   C4   108.39  3.000
 6M5  H4   C4   H3   106.94  3.000
 6M5  H4   C4   C5   109.91  3.000
 6M5  H3   C4   C5   110.13  3.000
 6M5  H4   C4   C3   109.72  3.000
 6M5  H3   C4   C3   109.25  3.000
 6M5  C5   C4   C3   110.80  3.000
 6M5  H6   C5   H5   107.19  3.000
 6M5  H6   C5   C6   109.46  3.000
 6M5  H5   C5   C6   109.41  3.000
 6M5  H6   C5   C4   110.19  3.000
 6M5  H5   C5   C4   109.56  3.000
 6M5  C6   C5   C4   110.96  3.000
 6M5  H8   C6   H7   107.79  3.000
 6M5  H8   C6   O2   109.98  3.000
 6M5  H7   C6   O2   110.41  3.000
 6M5  H8   C6   C5   110.42  3.000
 6M5  H7   C6   C5   110.23  3.000
 6M5  O2   C6   C5   108.02  3.000
 6M5  C12  C7   O2   124.45  3.000
 6M5  O2   C7   C8   116.27  3.000
 6M5  C12  C7   C8   119.28  3.000
 6M5  N    N1   N2   111.27  3.000
 6M5  N3   N2   N1   106.31  3.000
 6M5  H9   N3   C13  130.55  3.000
 6M5  H9   N3   N2   120.19  3.000
 6M5  C13  N3   N2   109.25  3.000
 6M5  C18  N4   N5   119.89  3.000
 6M5  H10  C8   C9   120.12  3.000
 6M5  H10  C8   C7   119.50  3.000
 6M5  C9   C8   C7   120.38  3.000
 6M5  C13  C10  C9   119.49  3.000
 6M5  C9   C10  C11  118.56  3.000
 6M5  C13  C10  C11  121.93  3.000
 6M5  H12  C20  H11  106.34  3.000
 6M5  H12  C20  C21  108.89  3.000
 6M5  H11  C20  C21  111.00  3.000
 6M5  H12  C20  C19  107.33  3.000
 6M5  H11  C20  C19  110.76  3.000
 6M5  C21  C20  C19  112.25  3.000
 6M5  H13  C30  C29  119.59  3.000
 6M5  H13  C30  C31  116.66  3.000
 6M5  C29  C30  C31  123.71  3.000
 6M5  C27  C26  N5   113.83  3.000
 6M5  C27  C26  O3   123.80  3.000
 6M5  N5   C26  O3   122.33  3.000
 6M5  C19  N5   C26  122.45  3.000
 6M5  C26  N5   N4   123.95  3.000
 6M5  C19  N5   N4   113.26  3.000
 6M5  H14  C19  C25  108.27  3.000
 6M5  H14  C19  N5   105.61  3.000
 6M5  C25  C19  N5   108.58  3.000
 6M5  H14  C19  C20  107.02  3.000
 6M5  N5   C19  C20  110.59  3.000
 6M5  C25  C19  C20  116.23  3.000
 6M5  H16  C25  H15  106.34  3.000
 6M5  H16  C25  C24  107.82  3.000
 6M5  H15  C25  C24  109.47  3.000
 6M5  H16  C25  C19  108.86  3.000
 6M5  H15  C25  C19  107.55  3.000
 6M5  C24  C25  C19  116.36  3.000
 6M5  H18  C24  H17  105.43  3.000
 6M5  H18  C24  C23  108.98  3.000
 6M5  H17  C24  C23  110.72  3.000
 6M5  H18  C24  C25  107.02  3.000
 6M5  H17  C24  C25  111.01  3.000
 6M5  C23  C24  C25  113.29  3.000
 6M5  H20  C23  H19  105.26  3.000
 6M5  H20  C23  C22  109.51  3.000
 6M5  H19  C23  C22  108.45  3.000
 6M5  H20  C23  C24  108.07  3.000
 6M5  H19  C23  C24  110.07  3.000
 6M5  C22  C23  C24  115.03  3.000
 6M5  H22  C22  H21  105.74  3.000
 6M5  H22  C22  C21  109.50  3.000
 6M5  H21  C22  C21  108.19  3.000
 6M5  H22  C22  C23  108.21  3.000
 6M5  H21  C22  C23  109.58  3.000
 6M5  C21  C22  C23  115.20  3.000
 6M5  H24  C21  H23  104.76  3.000
 6M5  H24  C21  C22  109.76  3.000
 6M5  H23  C21  C22  108.41  3.000
 6M5  H24  C21  C20  108.36  3.000
 6M5  H23  C21  C20  109.39  3.000
 6M5  C22  C21  C20  115.61  3.000
 6M5  H25  C27  C28  109.37  3.000
 6M5  H25  C27  C32  108.36  3.000
 6M5  C28  C27  C32  111.38  3.000
 6M5  H25  C27  C26  105.79  3.000
 6M5  C32  C27  C26  108.82  3.000
 6M5  C28  C27  C26  112.88  3.000
 6M5  H26  C32  C18  111.25  3.000
 6M5  H26  C32  C31  108.61  3.000
 6M5  C18  C32  C31  110.49  3.000
 6M5  H26  C32  C27  107.45  3.000
 6M5  C31  C32  C27  111.47  3.000
 6M5  C18  C32  C27  107.55  3.000
 6M5  H28  C31  H27  105.00  3.000
 6M5  H28  C31  C32  109.59  3.000
 6M5  H27  C31  C32  110.68  3.000
 6M5  H28  C31  C30  109.75  3.000
 6M5  H27  C31  C30  109.49  3.000
 6M5  C32  C31  C30  112.10  3.000
 6M5  H29  C29  C28  117.00  3.000
 6M5  H29  C29  C30  119.38  3.000
 6M5  C28  C29  C30  123.62  3.000
 6M5  H31  C28  H30  105.03  3.000
 6M5  H31  C28  C29  109.40  3.000
 6M5  H30  C28  C29  110.28  3.000
 6M5  H31  C28  C27  109.02  3.000
 6M5  H30  C28  C27  110.45  3.000
 6M5  C29  C28  C27  112.38  3.000
 6M5  C15  C18  C32  122.36  3.000
 6M5  C15  C18  N4   117.33  3.000
 6M5  C32  C18  N4   120.28  3.000
 6M5  C14  C15  C16  118.46  3.000
 6M5  C16  C15  C18  121.85  3.000
 6M5  C14  C15  C18  119.66  3.000
 6M5  H32  C16  C17  117.90  3.000
 6M5  H32  C16  C15  121.31  3.000
 6M5  C17  C16  C15  120.79  3.000
 6M5  H33  C17  C16  118.52  3.000
 6M5  H33  C17  C1   120.78  3.000
 6M5  C16  C17  C1   120.70  3.000
 6M5  C    O    C1   118.13  3.000
 6M5  H36  C    H35  108.81  3.000
 6M5  H36  C    H34  108.82  3.000
 6M5  H35  C    H34  108.89  3.000
 6M5  H36  C    O    111.92  3.000
 6M5  H35  C    O    106.49  3.000
 6M5  H34  C    O    111.81  3.000
 6M5  H37  C14  C15  118.10  3.000
 6M5  H37  C14  C2   120.59  3.000
 6M5  C15  C14  C2   121.31  3.000
 6M5  C3   O1   C2   118.30  3.000
 6M5  C7   O2   C6   119.38  3.000
 6M5  H38  C12  C11  118.57  3.000
 6M5  H38  C12  C7   121.62  3.000
 6M5  C11  C12  C7   119.80  3.000
 6M5  H39  C11  C12  117.64  3.000
 6M5  H39  C11  C10  121.15  3.000
 6M5  C12  C11  C10  121.21  3.000
 6M5  H40  C9   C10  119.99  3.000
 6M5  H40  C9   C8   119.25  3.000
 6M5  C10  C9   C8   120.76  3.000
 6M5  N    C13  C10  126.55  3.000
 6M5  C10  C13  N3   126.84  3.000
 6M5  N    C13  N3   106.61  3.000
 6M5  C13  N    N1   106.56  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
 6M5  CONST_01  C15  C14  C2   C1      0.00   0.0  0
 6M5  CONST_02  C15  C16  C17  C1      0.00   0.0  0
 6M5  CONST_03  C16  C15  C14  C2      0.00   0.0  0
 6M5  CONST_04  C16  C17  C1   C2      0.00   0.0  0
 6M5  CONST_05  C10  C9   C8   C7      0.00   0.0  0
 6M5  CONST_06  C10  C11  C12  C7      0.00   0.0  0
 6M5  CONST_07  C13  N3   N2   N1      0.00   0.0  0
 6M5  CONST_08  N3   C13  N    N1      0.00   0.0  0
 6M5  CONST_09  C10  C13  N    N1    180.00   0.0  0
 6M5  CONST_10  C13  N    N1   N2      0.00   0.0  0
 6M5  CONST_11  N    C13  N3   N2      0.00   0.0  0
 6M5  CONST_12  C10  C13  N3   N2    180.00   0.0  0
 6M5  CONST_13  N    N1   N2   N3      0.00   0.0  0
 6M5  CONST_14  C9   C10  C13  N3    180.00   0.0  0
 6M5  CONST_15  C11  C10  C13  N3      0.00   0.0  0
 6M5  CONST_16  C13  C10  C9   C8    180.00   0.0  0
 6M5  CONST_17  C11  C10  C9   C8      0.00   0.0  0
 6M5  CONST_18  C11  C12  C7   C8      0.00   0.0  0
 6M5  CONST_19  C14  C15  C16  C17     0.00   0.0  0
 6M5  CONST_20  C14  C2   C1   C17     0.00   0.0  0
 6M5  CONST_21  C13  C10  C11  C12   180.00   0.0  0
 6M5  CONST_22  C9   C10  C11  C12     0.00   0.0  0
 6M5  CONST_23  C9   C8   C7   C12     0.00   0.0  0
 6M5  CONST_24  N    C13  C10  C11   180.00   0.0  0
 6M5  CONST_25  N    C13  C10  C9      0.00   0.0  0
 6M5  CONST_26  C18  C15  C14  C2    180.00   0.0  0
 6M5  CONST_27  C17  C16  C15  C18   180.00   0.0  0
 6M5  CONST_28  C27  C26  N5   N4      0.00   0.0  0
 6M5  CONST_29  C27  C26  N5   C19   180.00   0.0  0
 6M5  CONST_30  O1   C2   C14  C15   180.00   0.0  0
 6M5  CONST_31  O    C1   C17  C16   180.00   0.0  0
 6M5  CONST_32  O1   C2   C1   C17   180.00   0.0  0
 6M5  CONST_33  C14  C2   C1   O     180.00   0.0  0
 6M5  CONST_34  C9   C8   C7   O2    180.00   0.0  0
 6M5  CONST_35  C11  C12  C7   O2    180.00   0.0  0
 6M5  CONST_36  O3   C26  N5   N4    180.00   0.0  0
 6M5  CONST_37  C19  N5   C26  O3      0.00   0.0  0
 6M5  CONST_38  H37  C14  C2   C1    180.00   0.0  0
 6M5  CONST_39  H32  C16  C17  C1    180.00   0.0  0
 6M5  CONST_40  H33  C17  C1   C2    180.00   0.0  0
 6M5  CONST_41  H40  C9   C8   C7    180.00   0.0  0
 6M5  CONST_42  H39  C11  C12  C7    180.00   0.0  0
 6M5  CONST_43  H9   N3   N2   N1    180.00   0.0  0
 6M5  CONST_44  H38  C12  C7   C8    180.00   0.0  0
 6M5  CONST_45  H10  C8   C9   C10   180.00   0.0  0
 6M5  Var_01    C14  C15  C18  N4     -0.29  30.0  2
 6M5  Var_02    C27  C28  C29  C30   -14.44  30.0  1
 6M5  Var_03    C32  C18  N4   N5      2.13  30.0  1
 6M5  Var_04    C29  C30  C31  C32   -13.05  30.0  1
 6M5  Var_05    C28  C29  C30  C31    -1.23  30.0  1
 6M5  Var_06    C14  C2   O1   C3     -3.73  30.0  2
 6M5  Var_07    C8   C7   O2   C6    179.08  30.0  2
 6M5  Var_08    C4   C3   O1   C2   -177.80  30.0  2
 6M5  Var_09    H34  C    O    C1     63.24  30.0  3
 6M5  Var_10    H7   C6   O2   C7     54.90  30.0  3
 6M5  Var_11    C6   C5   C4   C3    171.91  30.0  2
 6M5  Var_12    O2   C6   C5   C4    178.52  30.0  1
 6M5  Var_13    O1   C3   C4   C5    177.69  30.0  2

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
 6M5  chir_01  C19  C20  C25  N5   positiv
 6M5  chir_02  C27  C32  C28  C26  negativ
 6M5  chir_03  C32  C27  C18  C31  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
 6M5  plan-1  N1   0.020
 6M5  plan-1  N2   0.020
 6M5  plan-1  N3   0.020
 6M5  plan-1  C10  0.020
 6M5  plan-1  C13  0.020
 6M5  plan-1  N    0.020
 6M5  plan-1  H9   0.020
 6M5  plan-2  C7   0.020
 6M5  plan-2  C8   0.020
 6M5  plan-2  C10  0.020
 6M5  plan-2  O2   0.020
 6M5  plan-2  C12  0.020
 6M5  plan-2  C11  0.020
 6M5  plan-2  C9   0.020
 6M5  plan-2  C13  0.020
 6M5  plan-2  H10  0.020
 6M5  plan-2  H38  0.020
 6M5  plan-2  H39  0.020
 6M5  plan-2  H40  0.020
 6M5  plan-3  C1   0.020
 6M5  plan-3  C2   0.020
 6M5  plan-3  C18  0.020
 6M5  plan-3  C15  0.020
 6M5  plan-3  C16  0.020
 6M5  plan-3  C17  0.020
 6M5  plan-3  O    0.020
 6M5  plan-3  C14  0.020
 6M5  plan-3  O1   0.020
 6M5  plan-3  H32  0.020
 6M5  plan-3  H33  0.020
 6M5  plan-3  H37  0.020
 6M5  plan-4  N4   0.020
 6M5  plan-4  C26  0.020
 6M5  plan-4  N5   0.020
 6M5  plan-4  C19  0.020
 6M5  plan-4  C27  0.020
 6M5  plan-4  O3   0.020

