# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun  8 10:09:24 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: 8-[[(3~{R},4~{R},5~{S})-3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]-5-methoxy-piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@H]1CNC[C@@H](OCC2CCC(F)(F)CC2)[C@@H]1Nc3ncc(c4cncc(C)c4)c5C=C(C)C(=O)Nc35
#
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
 6XX  6XX  8-[[(3~{R},4~{R},5~{S})-3-[[4,4-bis(fluoranyl)cyclohexyl]methoxy]-5-methoxy-piperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1~{H}-1,7-naphthyridin-2-one  ligand  73  38  .  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_6XX
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
 6XX  C13  C  CH2   0  -0.337   3.0993   3.3651   0.2675
 6XX  C22  C  CH1   0  -0.295   4.2971  -0.8179   0.1562
 6XX  C24  C  CH2   0  -0.448   5.4996  -1.4278  -0.5646
 6XX  O05  O  O2    0  -0.479  -0.9599   3.9565  -0.4449
 6XX  C06  C  CH1   0   0.070   0.4162   3.8214  -0.6884
 6XX  C08  C  CH2   0  -0.341   1.2481   4.8795   0.0435
 6XX  N11  N  NH1   0  -0.578   2.6766   4.6957  -0.1201
 6XX  C16  C  CH1   0   0.080   2.3418   2.2433  -0.4526
 6XX  O18  O  O2    0  -0.496   2.7120   0.9780   0.0355
 6XX  C19  C  CH2   0  -0.115   3.8638   0.4414  -0.5724
 6XX  C27  C  CH2   0  -0.557   6.0114  -2.6835   0.1362
 6XX  C30  C  CT    0   0.758   6.3034  -2.4102   1.5917
 6XX  F31  F  F     0  -0.357   6.6985  -3.5680   2.2154
 6XX  F32  F  F     0  -0.359   7.3906  -1.5713   1.6876
 6XX  C33  C  CH2   0  -0.560   5.1364  -1.7997   2.3286
 6XX  C36  C  CH2   0  -0.435   4.6352  -0.5431   1.6211
 6XX  C39  C  CH1   0  -0.151   0.8383   2.4167  -0.2473
 6XX  N41  N  NH1   0  -0.686   0.1089   1.4001  -0.9717
 6XX  C43  C  CR6   0   0.532  -1.0163   0.8106  -0.4851
 6XX  N44  N  N     0  -0.461  -1.3370   0.9859   0.7794
 6XX  C45  C  CR16  0  -0.114  -2.4459   0.4343   1.2723
 6XX  C47  C  CR6   0  -0.078  -3.3286  -0.3270   0.5422
 6XX  C48  C  CR6   0  -0.058  -4.5633  -0.8290   1.1691
 6XX  C49  C  CR16  0  -0.111  -5.8208  -0.5398   0.6360
 6XX  N51  N  N     0  -0.391  -6.9562  -0.9315   1.1905
 6XX  C52  C  CR16  0  -0.110  -6.8965  -1.6315   2.3177
 6XX  C54  C  CR6   0   0.022  -5.7098  -1.9790   2.9535
 6XX  C55  C  CH3   0  -0.726  -5.7049  -2.7788   4.2197
 6XX  C59  C  CR16  0  -0.222  -4.5280  -1.5619   2.3499
 6XX  C61  C  CR66  0   0.138  -2.9799  -0.5863  -0.8062
 6XX  C62  C  CR16  0  -0.224  -3.7418  -1.4347  -1.6770
 6XX  C64  C  CR6   0  -0.107  -3.3764  -1.6899  -2.9508
 6XX  C65  C  CH3   0  -0.712  -4.1589  -2.5746  -3.8618
 6XX  C69  C  CR6   0   0.512  -2.1457  -1.1100  -3.4823
 6XX  O70  O  O     0  -0.478  -1.7337  -1.3122  -4.6176
 6XX  N71  N  NR16  0  -0.757  -1.4489  -0.3203  -2.6094
 6XX  C73  C  CR66  0   0.205  -1.8125  -0.0312  -1.3164
 6XX  H1   H  HCH2  0   0.245   4.1718   3.2707   0.0866
 6XX  H2   H  HCH2  0   0.227   2.9502   3.2483   1.3467
 6XX  H3   H  HCH1  0   0.229   3.4727  -1.5425   0.1184
 6XX  H5   H  HCH2  0   0.230   6.3012  -0.6847  -0.6282
 6XX  H6   H  HCH3  0   0.235  -2.6599   4.8886  -1.0232
 6XX  H7   H  HCH3  0   0.207  -1.2603   5.9653  -0.9508
 6XX  H8   H  HCH3  0   0.205  -1.4183   4.8101  -2.2848
 6XX  H9   H  HCH1  0   0.197   0.6167   3.9117  -1.7707
 6XX  H10  H  HCH2  0   0.247   0.9816   5.8795  -0.3041
 6XX  H11  H  HCH2  0   0.227   1.0082   4.8384   1.1118
 6XX  H12  H  HNH1  0   0.349   2.9396   4.8755  -1.0816
 6XX  H14  H  HCH1  0   0.204   2.5564   2.3137  -1.5327
 6XX  H15  H  HCH2  0   0.194   4.6943   1.1614  -0.5587
 6XX  H16  H  HCH2  0   0.213   3.6608   0.2104  -1.6281
 6XX  H17  H  HCH2  0   0.250   5.2515  -3.4681   0.0849
 6XX  H18  H  HCH2  0   0.266   6.9068  -3.0669  -0.3588
 6XX  H19  H  HCH2  0   0.249   4.3355  -2.5433   2.3680
 6XX  H20  H  HCH2  0   0.265   5.4229  -1.5784   3.3595
 6XX  H21  H  HCH2  0   0.223   5.3962   0.2429   1.6772
 6XX  H22  H  HCH2  0   0.250   3.7611  -0.1650   2.1516
 6XX  H23  H  HCH1  0   0.265   0.6107   2.2950   0.8144
 6XX  H24  H  HNH1  0   0.383   0.1962   1.4825  -1.9720
 6XX  H25  H  HCR6  0   0.257  -2.6525   0.6465   2.3161
 6XX  H26  H  HCR6  0   0.262  -5.9024   0.0490  -0.2726
 6XX  H27  H  HCR6  0   0.256  -7.8462  -1.9334   2.7483
 6XX  H28  H  HCH3  0   0.254  -5.2711  -3.7668   4.0574
 6XX  H29  H  HCH3  0   0.252  -5.1138  -2.2900   4.9946
 6XX  H30  H  HCH3  0   0.248  -6.7137  -2.9188   4.6059
 6XX  H31  H  HCR6  0   0.260  -3.5729  -1.8145   2.7968
 6XX  H32  H  HCR6  0   0.273  -4.6393  -1.9009  -1.2906
 6XX  H33  H  HCH3  0   0.252  -4.4357  -2.0510  -4.7778
 6XX  H34  H  HCH3  0   0.253  -3.5772  -3.4483  -4.1603
 6XX  H35  H  HCH3  0   0.249  -5.0700  -2.9213  -3.3787
 6XX  H36  H  HNR6  0   0.409  -0.5680   0.0175  -2.9698
 6XX  H4   H  HCH2  0   0.248   5.2327  -1.6826  -1.5924
 6XX  C01  C  CH3   0  -0.404  -1.5887   4.9537  -1.2113

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
 6XX  C01  O05  single    1.406  0.020  1.406
 6XX  N11  C08  single    1.450  0.020  1.450
 6XX  N11  C13  single    1.449  0.020  1.449
 6XX  C08  C06  single    1.532  0.020  1.532
 6XX  O05  C06  single    1.404  0.020  1.404
 6XX  C13  C16  single    1.533  0.020  1.533
 6XX  C06  C39  single    1.532  0.020  1.532
 6XX  O18  C16  single    1.406  0.020  1.406
 6XX  O18  C19  single    1.409  0.020  1.409
 6XX  C16  C39  single    1.527  0.020  1.527
 6XX  C19  C22  single    1.518  0.020  1.518
 6XX  C39  N41  single    1.446  0.020  1.446
 6XX  C36  C22  single    1.528  0.020  1.528
 6XX  C36  C33  single    1.527  0.020  1.527
 6XX  N41  C43  single    1.360  0.020  1.360
 6XX  C22  C24  single    1.529  0.020  1.529
 6XX  C33  C30  single    1.509  0.020  1.509
 6XX  F32  C30  single    1.377  0.020  1.377
 6XX  C24  C27  single    1.526  0.020  1.526
 6XX  C30  C27  single    1.509  0.020  1.509
 6XX  C30  F31  single    1.373  0.020  1.373
 6XX  C43  N44  aromatic  1.316  0.020  1.316
 6XX  C43  C73  aromatic  1.426  0.020  1.426
 6XX  N71  C73  single    1.374  0.020  1.374
 6XX  N71  C69  single    1.368  0.020  1.368
 6XX  O70  C69  double    1.225  0.020  1.225
 6XX  N44  C45  aromatic  1.333  0.020  1.333
 6XX  C73  C61  aromatic  1.390  0.020  1.390
 6XX  C69  C64  single    1.461  0.020  1.461
 6XX  C45  C47  aromatic  1.375  0.020  1.375
 6XX  C61  C47  aromatic  1.417  0.020  1.417
 6XX  C61  C62  single    1.435  0.020  1.435
 6XX  C64  C62  double    1.350  0.020  1.350
 6XX  C64  C65  single    1.492  0.020  1.492
 6XX  C47  C48  single    1.473  0.020  1.473
 6XX  C48  C59  aromatic  1.390  0.020  1.390
 6XX  C48  C49  aromatic  1.396  0.020  1.396
 6XX  C59  C54  aromatic  1.391  0.020  1.391
 6XX  C49  N51  aromatic  1.323  0.020  1.323
 6XX  C54  C55  single    1.498  0.020  1.498
 6XX  C54  C52  aromatic  1.390  0.020  1.390
 6XX  N51  C52  aromatic  1.328  0.020  1.328
 6XX  C13  H1   single    0.970  0.020  1.090
 6XX  C13  H2   single    0.970  0.020  1.090
 6XX  C22  H3   single    0.970  0.020  1.090
 6XX  C24  H4   single    0.970  0.020  1.090
 6XX  C24  H5   single    0.970  0.020  1.090
 6XX  C01  H6   single    0.970  0.020  1.090
 6XX  C01  H7   single    0.970  0.020  1.090
 6XX  C01  H8   single    0.970  0.020  1.090
 6XX  C06  H9   single    0.970  0.020  1.090
 6XX  C08  H10  single    0.970  0.020  1.090
 6XX  C08  H11  single    0.970  0.020  1.090
 6XX  N11  H12  single    0.890  0.020  1.040
 6XX  C16  H14  single    0.970  0.020  1.090
 6XX  C19  H15  single    0.970  0.020  1.090
 6XX  C19  H16  single    0.970  0.020  1.090
 6XX  C27  H17  single    0.970  0.020  1.090
 6XX  C27  H18  single    0.970  0.020  1.090
 6XX  C33  H19  single    0.970  0.020  1.090
 6XX  C33  H20  single    0.970  0.020  1.090
 6XX  C36  H21  single    0.970  0.020  1.090
 6XX  C36  H22  single    0.970  0.020  1.090
 6XX  C39  H23  single    0.970  0.020  1.090
 6XX  N41  H24  single    0.890  0.020  1.040
 6XX  C45  H25  single    0.930  0.020  1.080
 6XX  C49  H26  single    0.930  0.020  1.080
 6XX  C52  H27  single    0.930  0.020  1.080
 6XX  C55  H28  single    0.970  0.020  1.090
 6XX  C55  H29  single    0.970  0.020  1.090
 6XX  C55  H30  single    0.970  0.020  1.090
 6XX  C59  H31  single    0.930  0.020  1.080
 6XX  C62  H32  single    0.930  0.020  1.080
 6XX  C65  H33  single    0.970  0.020  1.090
 6XX  C65  H34  single    0.970  0.020  1.090
 6XX  C65  H35  single    0.970  0.020  1.090
 6XX  N71  H36  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
 6XX  H2   C13  H1   106.72  3.000
 6XX  H2   C13  C16  108.51  3.000
 6XX  H1   C13  C16  110.13  3.000
 6XX  H2   C13  N11  108.76  3.000
 6XX  H1   C13  N11  108.77  3.000
 6XX  C16  C13  N11  113.71  3.000
 6XX  H3   C22  C36  108.53  3.000
 6XX  H3   C22  C19  108.45  3.000
 6XX  C36  C22  C19  111.96  3.000
 6XX  H3   C22  C24  108.12  3.000
 6XX  C36  C22  C24  110.47  3.000
 6XX  C19  C22  C24  109.22  3.000
 6XX  H5   C24  H4   106.42  3.000
 6XX  H5   C24  C27  109.85  3.000
 6XX  H4   C24  C27  108.79  3.000
 6XX  H5   C24  C22  109.42  3.000
 6XX  H4   C24  C22  110.16  3.000
 6XX  C27  C24  C22  112.05  3.000
 6XX  C06  O05  C01  114.33  3.000
 6XX  H9   C06  C39  107.89  3.000
 6XX  H9   C06  C08  108.24  3.000
 6XX  C39  C06  C08  110.25  3.000
 6XX  H9   C06  O05  109.88  3.000
 6XX  C39  C06  O05  107.97  3.000
 6XX  C08  C06  O05  112.51  3.000
 6XX  H11  C08  H10  106.94  3.000
 6XX  H11  C08  N11  108.72  3.000
 6XX  H10  C08  N11  108.71  3.000
 6XX  H11  C08  C06  108.72  3.000
 6XX  H10  C08  C06  110.37  3.000
 6XX  N11  C08  C06  113.18  3.000
 6XX  H12  N11  C08  109.91  3.000
 6XX  H12  N11  C13  109.95  3.000
 6XX  C08  N11  C13  111.95  3.000
 6XX  H14  C16  C39  108.41  3.000
 6XX  H14  C16  O18  110.25  3.000
 6XX  C39  C16  O18  108.35  3.000
 6XX  H14  C16  C13  108.48  3.000
 6XX  C39  C16  C13  109.88  3.000
 6XX  O18  C16  C13  111.43  3.000
 6XX  C19  O18  C16  114.10  3.000
 6XX  H16  C19  H15  106.80  3.000
 6XX  H16  C19  O18  110.09  3.000
 6XX  H15  C19  O18  111.27  3.000
 6XX  H16  C19  C22  109.83  3.000
 6XX  H15  C19  C22  108.77  3.000
 6XX  O18  C19  C22  110.02  3.000
 6XX  H18  C27  H17  107.25  3.000
 6XX  H18  C27  C30  109.99  3.000
 6XX  H17  C27  C30  108.03  3.000
 6XX  H18  C27  C24  110.82  3.000
 6XX  H17  C27  C24  109.61  3.000
 6XX  C30  C27  C24  111.02  3.000
 6XX  C33  C30  F32  109.28  3.000
 6XX  F32  C30  F31  104.77  3.000
 6XX  C33  C30  F31  109.99  3.000
 6XX  F31  C30  C27  109.94  3.000
 6XX  F32  C30  C27  109.29  3.000
 6XX  C33  C30  C27  113.24  3.000
 6XX  H20  C33  H19  107.20  3.000
 6XX  H20  C33  C36  110.89  3.000
 6XX  H19  C33  C36  109.63  3.000
 6XX  H20  C33  C30  109.87  3.000
 6XX  H19  C33  C30  107.98  3.000
 6XX  C36  C33  C30  111.13  3.000
 6XX  H22  C36  H21  106.45  3.000
 6XX  H22  C36  C33  108.86  3.000
 6XX  H21  C36  C33  109.80  3.000
 6XX  H22  C36  C22  110.58  3.000
 6XX  H21  C36  C22  109.38  3.000
 6XX  C33  C36  C22  111.64  3.000
 6XX  H23  C39  N41  107.67  3.000
 6XX  H23  C39  C16  108.85  3.000
 6XX  N41  C39  C16  110.45  3.000
 6XX  H23  C39  C06  108.94  3.000
 6XX  N41  C39  C06  111.19  3.000
 6XX  C16  C39  C06  109.68  3.000
 6XX  H24  N41  C43  117.53  3.000
 6XX  H24  N41  C39  113.35  3.000
 6XX  C43  N41  C39  122.87  3.000
 6XX  C73  C43  N44  120.17  3.000
 6XX  C73  C43  N41  120.61  3.000
 6XX  N44  C43  N41  119.17  3.000
 6XX  C45  N44  C43  120.18  3.000
 6XX  H25  C45  C47  119.78  3.000
 6XX  H25  C45  N44  115.67  3.000
 6XX  C47  C45  N44  124.52  3.000
 6XX  C61  C47  C48  123.30  3.000
 6XX  C48  C47  C45  120.05  3.000
 6XX  C61  C47  C45  116.65  3.000
 6XX  C59  C48  C49  117.15  3.000
 6XX  C49  C48  C47  121.46  3.000
 6XX  C59  C48  C47  121.33  3.000
 6XX  H26  C49  N51  116.54  3.000
 6XX  H26  C49  C48  119.97  3.000
 6XX  N51  C49  C48  123.48  3.000
 6XX  C52  N51  C49  118.24  3.000
 6XX  H27  C52  C54  119.72  3.000
 6XX  H27  C52  N51  116.35  3.000
 6XX  C54  C52  N51  123.93  3.000
 6XX  C59  C54  C55  121.61  3.000
 6XX  C55  C54  C52  121.52  3.000
 6XX  C59  C54  C52  116.86  3.000
 6XX  H30  C55  H29  107.93  3.000
 6XX  H30  C55  H28  107.73  3.000
 6XX  H29  C55  H28  107.22  3.000
 6XX  H30  C55  C54  111.43  3.000
 6XX  H29  C55  C54  111.30  3.000
 6XX  H28  C55  C54  111.05  3.000
 6XX  H31  C59  C54  119.98  3.000
 6XX  H31  C59  C48  119.68  3.000
 6XX  C54  C59  C48  120.33  3.000
 6XX  C73  C61  C62  117.35  3.000
 6XX  C62  C61  C47  123.73  3.000
 6XX  C73  C61  C47  118.89  3.000
 6XX  H32  C62  C64  118.68  3.000
 6XX  H32  C62  C61  118.57  3.000
 6XX  C64  C62  C61  122.75  3.000
 6XX  C69  C64  C65  117.08  3.000
 6XX  C65  C64  C62  123.14  3.000
 6XX  C69  C64  C62  119.77  3.000
 6XX  H35  C65  H34  108.22  3.000
 6XX  H35  C65  H33  108.26  3.000
 6XX  H34  C65  H33  106.85  3.000
 6XX  H35  C65  C64  110.92  3.000
 6XX  H34  C65  C64  111.24  3.000
 6XX  H33  C65  C64  111.18  3.000
 6XX  N71  C69  O70  121.04  3.000
 6XX  O70  C69  C64  123.73  3.000
 6XX  N71  C69  C64  115.22  3.000
 6XX  H36  N71  C73  119.75  3.000
 6XX  H36  N71  C69  114.18  3.000
 6XX  C73  N71  C69  125.96  3.000
 6XX  N71  C73  C61  118.93  3.000
 6XX  C61  C73  C43  119.39  3.000
 6XX  N71  C73  C43  121.67  3.000
 6XX  H8   C01  H7   107.90  3.000
 6XX  H8   C01  H6   108.30  3.000
 6XX  H7   C01  H6   108.00  3.000
 6XX  H8   C01  O05  111.80  3.000
 6XX  H7   C01  O05  113.04  3.000
 6XX  H6   C01  O05  107.65  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
 6XX  CONST_01  C47  C45  N44  C43    0.00   0.0  0
 6XX  CONST_02  C47  C61  C73  C43    0.00   0.0  0
 6XX  CONST_03  C61  C73  C43  N44    0.00   0.0  0
 6XX  CONST_04  C61  C47  C45  N44    0.00   0.0  0
 6XX  CONST_05  C48  C47  C45  N44  180.00   0.0  0
 6XX  CONST_06  C73  C43  N44  C45    0.00   0.0  0
 6XX  CONST_07  C73  C61  C47  C45    0.00   0.0  0
 6XX  CONST_10  C54  C59  C48  C47  180.00   0.0  0
 6XX  CONST_11  N51  C49  C48  C47  180.00   0.0  0
 6XX  CONST_12  C73  C61  C47  C48  180.00   0.0  0
 6XX  CONST_13  C52  C54  C59  C48    0.00   0.0  0
 6XX  CONST_14  C52  N51  C49  C48    0.00   0.0  0
 6XX  CONST_16  C54  C59  C48  C49    0.00   0.0  0
 6XX  CONST_17  C54  C52  N51  C49    0.00   0.0  0
 6XX  CONST_18  C59  C48  C49  N51    0.00   0.0  0
 6XX  CONST_19  C59  C54  C52  N51    0.00   0.0  0
 6XX  CONST_21  C62  C61  C47  C48    0.00   0.0  0
 6XX  CONST_22  C73  N71  C69  C64    0.00   0.0  0
 6XX  CONST_23  C45  N44  C43  N41  180.00   0.0  0
 6XX  CONST_24  N71  C73  C43  N41    0.00   0.0  0
 6XX  CONST_25  C61  C73  C43  N41  180.00   0.0  0
 6XX  CONST_26  C55  C54  C59  C48  180.00   0.0  0
 6XX  CONST_27  C55  C54  C52  N51  180.00   0.0  0
 6XX  CONST_28  N44  C43  N41  C39    0.00   0.0  0
 6XX  CONST_29  C73  C43  N41  C39  180.00   0.0  0
 6XX  CONST_30  C73  N71  C69  O70  180.00   0.0  0
 6XX  CONST_31  H25  C45  N44  C43  180.00   0.0  0
 6XX  CONST_32  H31  C59  C48  C47    0.00   0.0  0
 6XX  CONST_33  H26  C49  C48  C47    0.00   0.0  0
 6XX  CONST_34  H27  C52  N51  C49  180.00   0.0  0
 6XX  CONST_35  H36  N71  C69  C64  180.00   0.0  0
 6XX  Var_01    C06  C08  N11  C13  -54.50  30.0  1
 6XX  Var_02    C30  C33  C36  C22   54.56  30.0  1
 6XX  Var_03    C30  C27  C24  C22  -53.93  30.0  1
 6XX  Var_04    C33  C30  C27  C24   53.57  30.0  1
 6XX  Var_05    C16  C13  N11  C08   54.64  30.0  1
 6XX  Var_06    C36  C33  C30  C27  -54.02  30.0  1
 6XX  Var_07    H28  C55  C54  C52  112.92  30.0  2
 6XX  Var_08    H33  C65  C64  C62  123.91  30.0  3
 6XX  Var_09    H6   C01  O05  C06  173.62  30.0  3
 6XX  Var_10    H15  C19  O18  C16   51.08  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
 6XX  chir_01  C22  C19  C36  C24  positiv
 6XX  chir_02  C06  O05  C08  C39  negativ
 6XX  chir_03  C16  O18  C39  C13  negativ
 6XX  chir_04  C39  N41  C06  C16  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
 6XX  plan-1  C47  0.020
 6XX  plan-1  C48  0.020
 6XX  plan-1  C49  0.020
 6XX  plan-1  N51  0.020
 6XX  plan-1  C52  0.020
 6XX  plan-1  C54  0.020
 6XX  plan-1  C55  0.020
 6XX  plan-1  C59  0.020
 6XX  plan-1  H26  0.020
 6XX  plan-1  H27  0.020
 6XX  plan-1  H31  0.020
 6XX  plan-2  N41  0.020
 6XX  plan-2  C43  0.020
 6XX  plan-2  N44  0.020
 6XX  plan-2  C45  0.020
 6XX  plan-2  C47  0.020
 6XX  plan-2  C48  0.020
 6XX  plan-2  C61  0.020
 6XX  plan-2  C62  0.020
 6XX  plan-2  C64  0.020
 6XX  plan-2  C65  0.020
 6XX  plan-2  C69  0.020
 6XX  plan-2  O70  0.020
 6XX  plan-2  N71  0.020
 6XX  plan-2  C73  0.020
 6XX  plan-2  H25  0.020
 6XX  plan-2  H32  0.020
 6XX  plan-2  H36  0.020
 6XX  plan-3  C39  0.020
 6XX  plan-3  N41  0.020
 6XX  plan-3  C43  0.020
 6XX  plan-3  H24  0.020

