# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 07:31:30 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC/C=C/[C@@H](O)[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)NC(=O)CCCCC
#
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
 HXJ  HXJ  '(4S,7S)-4-hydroxy-7-[(1R,2E)-1-hydroxyoct-2-en-1-yl]-N,N,N-trimethyl-9-oxo-3,5-dioxa-8-aza-4-phosphatetradecan-1-aminium 4-oxide'  ligand  74  30  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HXJ
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
 HXJ  CAA  C  CH3   0  -0.662  -8.0211  -1.2156  -3.9541
 HXJ  CAL  C  CH2   0  -0.418  -6.9403  -1.7062  -3.0010
 HXJ  CAO  C  CH2   0  -0.408  -6.7329  -0.7748  -1.8125
 HXJ  CAQ  C  CH2   0  -0.414  -5.6526  -1.2571  -0.8537
 HXJ  CAN  C  CH2   0  -0.479  -5.4471  -0.3122   0.3317
 HXJ  CAJ  C  C1    0  -0.206  -4.4272  -0.8277   1.2967
 HXJ  CAK  C  C1    0  -0.257  -3.2625  -0.2374   1.5421
 HXJ  CBA  C  CH1   0  -0.010  -2.2024  -0.7458   2.4781
 HXJ  OAH  O  OH1   0  -0.655  -2.5916  -1.8831   3.2071
 HXJ  CBB  C  CH1   0  -0.136  -0.8919  -1.0432   1.7086
 HXJ  NAW  N  NH1   0  -0.665  -0.4843   0.0079   0.8021
 HXJ  CAZ  C  C     0   0.584  -0.1418   1.2639   1.1637
 HXJ  OAF  O  O     0  -0.489  -0.2362   1.6678   2.3113
 HXJ  CAT  C  CH2   0  -0.583   0.3772   2.1131   0.0236
 HXJ  CAR  C  CH2   0  -0.411   0.6572   3.5599   0.3915
 HXJ  CAP  C  CH2   0  -0.411   1.2800   4.3223  -0.7714
 HXJ  CAM  C  CH2   0  -0.418   1.6179   5.7682  -0.4299
 HXJ  CAB  C  CH3   0  -0.663   2.2571   6.5129  -1.5938
 HXJ  CAV  C  CH2   0  -0.174   0.2342  -1.4310   2.6610
 HXJ  OAY  O  O2    0  -0.583   1.3483  -1.9103   1.8892
 HXJ  PBD  P  P     0   1.478   2.7300  -1.1332   1.8286
 HXJ  OAI  O  OH1   0  -0.723   3.5407  -1.4769   3.1567
 HXJ  OAG  O  O     0  -0.688   2.7080   0.3281   1.6217
 HXJ  OAX  O  O2    0  -0.578   3.3692  -1.9832   0.6311
 HXJ  CAS  C  CH2   0  -0.210   4.5729  -1.5530  -0.0018
 HXJ  CAU  C  CH2   0  -0.344   4.4706  -1.6346  -1.5054
 HXJ  NBC  N  NT    1  -0.384   3.5797  -0.6417  -2.2087
 HXJ  CAD  C  CH3   0  -0.575   3.9014   0.7571  -1.8103
 HXJ  CAE  C  CH3   0  -0.549   3.8332  -0.7944  -3.6726
 HXJ  CAC  C  CH3   0  -0.551   2.1335  -0.9079  -1.9616
 HXJ  H1   H  HCH3  0   0.216  -8.9805  -1.1168  -3.4428
 HXJ  H2   H  HCH3  0   0.216  -7.7685  -0.2379  -4.3690
 HXJ  H3   H  HCH3  0   0.226  -8.1612  -1.9020  -4.7899
 HXJ  H4   H  HCH2  0   0.211  -7.1993  -2.7053  -2.6371
 HXJ  H5   H  HCH2  0   0.211  -5.9953  -1.8164  -3.5420
 HXJ  H6   H  HCH2  0   0.208  -6.4745   0.2252  -2.1784
 HXJ  H7   H  HCH2  0   0.209  -7.6775  -0.6637  -1.2686
 HXJ  H8   H  HCH2  0   0.214  -5.9132  -2.2540  -0.4819
 HXJ  H9   H  HCH2  0   0.215  -4.7061  -1.3691  -1.3920
 HXJ  H10  H  HCH2  0   0.227  -5.1536   0.6769  -0.0315
 HXJ  H11  H  HCH2  0   0.228  -6.4053  -0.1854   0.8476
 HXJ  H12  H  H     0   0.231  -4.6856  -1.7575   1.7976
 HXJ  H13  H  H     0   0.246  -3.0324   0.6961   1.0377
 HXJ  H14  H  HCH1  0   0.252  -2.0035   0.0277   3.2249
 HXJ  H15  H  HOH1  0   0.450  -2.7757  -2.5995   2.5888
 HXJ  H16  H  HCH1  0   0.277  -1.0988  -1.9069   1.0681
 HXJ  H17  H  HNH1  0   0.402  -0.4757  -0.2168  -0.1785
 HXJ  H18  H  HCH2  0   0.249   1.3037   1.6467  -0.3237
 HXJ  H19  H  HCH2  0   0.263  -0.3209   2.0585  -0.8178
 HXJ  H20  H  HCH2  0   0.222  -0.2665   4.0560   0.7021
 HXJ  H21  H  HCH2  0   0.222   1.3324   3.5927   1.2501
 HXJ  H22  H  HCH2  0   0.205   2.1924   3.8068  -1.0935
 HXJ  H23  H  HCH2  0   0.211   0.6012   4.3018  -1.6310
 HXJ  H24  H  HCH2  0   0.213   0.7086   6.2888  -0.1142
 HXJ  H25  H  HCH2  0   0.211   2.2930   5.7866   0.4311
 HXJ  H26  H  HCH3  0   0.216   3.1756   6.0194  -1.9166
 HXJ  H27  H  HCH3  0   0.216   1.5862   6.5543  -2.4539
 HXJ  H28  H  HCH3  0   0.227   2.5105   7.5385  -1.3231
 HXJ  H29  H  HCH2  0   0.251   0.5168  -0.5883   3.2938
 HXJ  H30  H  HCH2  0   0.266  -0.0776  -2.2505   3.3047
 HXJ  H31  H  HOH1  0   0.500   3.5935  -2.4135   3.3923
 HXJ  H32  H  HCH2  0   0.266   4.8795  -0.5584   0.3266
 HXJ  H33  H  HCH2  0   0.297   5.3741  -2.2387   0.2774
 HXJ  H34  H  HCH2  0   0.319   5.4754  -1.4733  -1.8971
 HXJ  H35  H  HCH2  0   0.319   4.1445  -2.6260  -1.8180
 HXJ  H36  H  HCH3  0   0.308   4.9623   0.9382  -1.9598
 HXJ  H37  H  HCH3  0   0.302   3.3243   1.4356  -2.4326
 HXJ  H38  H  HCH3  0   0.291   3.6410   0.9167  -0.7682
 HXJ  H39  H  HCH3  0   0.300   4.8757  -0.5717  -3.8800
 HXJ  H40  H  HCH3  0   0.300   3.6078  -1.8157  -3.9685
 HXJ  H41  H  HCH3  0   0.299   3.1934  -0.1043  -4.2151
 HXJ  H42  H  HCH3  0   0.301   1.5494  -0.2723  -2.6214
 HXJ  H43  H  HCH3  0   0.307   1.9156  -1.9508  -2.1716
 HXJ  H44  H  HCH3  0   0.265   1.8853  -0.6789  -0.9337

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
 HXJ  CAE  NBC  single  1.494  0.020  1.494
 HXJ  CAC  NBC  single  1.491  0.020  1.491
 HXJ  NBC  CAD  single  1.490  0.020  1.490
 HXJ  NBC  CAU  single  1.508  0.020  1.508
 HXJ  CAU  CAS  single  1.509  0.020  1.509
 HXJ  OAH  CBA  single  1.406  0.020  1.406
 HXJ  CAN  CAJ  single  1.496  0.020  1.496
 HXJ  CAN  CAQ  single  1.530  0.020  1.530
 HXJ  CAK  CAJ  double  1.329  0.020  1.329
 HXJ  CAK  CBA  single  1.503  0.020  1.503
 HXJ  CAO  CAQ  single  1.523  0.020  1.523
 HXJ  CAO  CAL  single  1.524  0.020  1.524
 HXJ  CAS  OAX  single  1.426  0.020  1.426
 HXJ  CBA  CBB  single  1.549  0.020  1.549
 HXJ  CAL  CAA  single  1.522  0.020  1.522
 HXJ  OAX  PBD  single  1.602  0.020  1.602
 HXJ  CBB  CAV  single  1.525  0.020  1.525
 HXJ  CBB  NAW  single  1.447  0.020  1.447
 HXJ  OAY  CAV  single  1.438  0.020  1.438
 HXJ  OAY  PBD  single  1.586  0.020  1.586
 HXJ  PBD  OAG  double  1.476  0.020  1.476
 HXJ  PBD  OAI  single  1.593  0.020  1.593
 HXJ  NAW  CAZ  single  1.351  0.020  1.351
 HXJ  CAZ  OAF  double  1.220  0.020  1.220
 HXJ  CAZ  CAT  single  1.513  0.020  1.513
 HXJ  CAR  CAT  single  1.519  0.020  1.519
 HXJ  CAR  CAP  single  1.524  0.020  1.524
 HXJ  CAM  CAB  single  1.522  0.020  1.522
 HXJ  CAM  CAP  single  1.524  0.020  1.524
 HXJ  CAA  H1   single  0.970  0.020  1.090
 HXJ  CAA  H2   single  0.970  0.020  1.090
 HXJ  CAA  H3   single  0.970  0.020  1.090
 HXJ  CAL  H4   single  0.970  0.020  1.090
 HXJ  CAL  H5   single  0.970  0.020  1.090
 HXJ  CAO  H6   single  0.970  0.020  1.090
 HXJ  CAO  H7   single  0.970  0.020  1.090
 HXJ  CAQ  H8   single  0.970  0.020  1.090
 HXJ  CAQ  H9   single  0.970  0.020  1.090
 HXJ  CAN  H10  single  0.970  0.020  1.090
 HXJ  CAN  H11  single  0.970  0.020  1.090
 HXJ  CAJ  H12  single  0.930  0.020  1.080
 HXJ  CAK  H13  single  0.930  0.020  1.080
 HXJ  CBA  H14  single  0.970  0.020  1.090
 HXJ  OAH  H15  single  0.850  0.020  0.980
 HXJ  CBB  H16  single  0.970  0.020  1.090
 HXJ  NAW  H17  single  0.860  0.020  1.020
 HXJ  CAT  H18  single  0.970  0.020  1.090
 HXJ  CAT  H19  single  0.970  0.020  1.090
 HXJ  CAR  H20  single  0.970  0.020  1.090
 HXJ  CAR  H21  single  0.970  0.020  1.090
 HXJ  CAP  H22  single  0.970  0.020  1.090
 HXJ  CAP  H23  single  0.970  0.020  1.090
 HXJ  CAM  H24  single  0.970  0.020  1.090
 HXJ  CAM  H25  single  0.970  0.020  1.090
 HXJ  CAB  H26  single  0.970  0.020  1.090
 HXJ  CAB  H27  single  0.970  0.020  1.090
 HXJ  CAB  H28  single  0.970  0.020  1.090
 HXJ  CAV  H29  single  0.970  0.020  1.090
 HXJ  CAV  H30  single  0.970  0.020  1.090
 HXJ  OAI  H31  single  0.850  0.020  0.980
 HXJ  CAS  H32  single  0.970  0.020  1.090
 HXJ  CAS  H33  single  0.970  0.020  1.090
 HXJ  CAU  H34  single  0.970  0.020  1.090
 HXJ  CAU  H35  single  0.970  0.020  1.090
 HXJ  CAD  H36  single  0.970  0.020  1.090
 HXJ  CAD  H37  single  0.970  0.020  1.090
 HXJ  CAD  H38  single  0.970  0.020  1.090
 HXJ  CAE  H39  single  0.970  0.020  1.090
 HXJ  CAE  H40  single  0.970  0.020  1.090
 HXJ  CAE  H41  single  0.970  0.020  1.090
 HXJ  CAC  H42  single  0.970  0.020  1.090
 HXJ  CAC  H43  single  0.970  0.020  1.090
 HXJ  CAC  H44  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
 HXJ  H3   CAA  H2   107.58  3.000
 HXJ  H3   CAA  H1   107.64  3.000
 HXJ  H2   CAA  H1   107.47  3.000
 HXJ  H3   CAA  CAL  111.61  3.000
 HXJ  H2   CAA  CAL  111.24  3.000
 HXJ  H1   CAA  CAL  111.10  3.000
 HXJ  H5   CAL  H4   106.07  3.000
 HXJ  H5   CAL  CAO  109.24  3.000
 HXJ  H4   CAL  CAO  109.32  3.000
 HXJ  H5   CAL  CAA  109.63  3.000
 HXJ  H4   CAL  CAA  109.53  3.000
 HXJ  CAO  CAL  CAA  112.82  3.000
 HXJ  H7   CAO  H6   106.05  3.000
 HXJ  H7   CAO  CAQ  109.34  3.000
 HXJ  H6   CAO  CAQ  109.39  3.000
 HXJ  H7   CAO  CAL  109.37  3.000
 HXJ  H6   CAO  CAL  109.23  3.000
 HXJ  CAQ  CAO  CAL  113.20  3.000
 HXJ  H9   CAQ  H8   106.23  3.000
 HXJ  H9   CAQ  CAN  109.15  3.000
 HXJ  H8   CAQ  CAN  109.34  3.000
 HXJ  H9   CAQ  CAO  109.65  3.000
 HXJ  H8   CAQ  CAO  109.46  3.000
 HXJ  CAN  CAQ  CAO  112.80  3.000
 HXJ  H11  CAN  H10  106.64  3.000
 HXJ  H11  CAN  CAJ  109.41  3.000
 HXJ  H10  CAN  CAJ  110.05  3.000
 HXJ  H11  CAN  CAQ  108.60  3.000
 HXJ  H10  CAN  CAQ  109.72  3.000
 HXJ  CAJ  CAN  CAQ  112.25  3.000
 HXJ  H12  CAJ  CAK  120.21  3.000
 HXJ  H12  CAJ  CAN  115.46  3.000
 HXJ  CAK  CAJ  CAN  124.32  3.000
 HXJ  H13  CAK  CBA  115.51  3.000
 HXJ  H13  CAK  CAJ  118.81  3.000
 HXJ  CBA  CAK  CAJ  125.67  3.000
 HXJ  H14  CBA  CBB  108.75  3.000
 HXJ  H14  CBA  OAH  105.57  3.000
 HXJ  CBB  CBA  OAH  109.67  3.000
 HXJ  H14  CBA  CAK  108.32  3.000
 HXJ  CBB  CBA  CAK  110.64  3.000
 HXJ  OAH  CBA  CAK  113.66  3.000
 HXJ  H15  OAH  CBA  108.75  3.000
 HXJ  H16  CBB  CAV  107.71  3.000
 HXJ  H16  CBB  NAW  105.06  3.000
 HXJ  CAV  CBB  NAW  111.60  3.000
 HXJ  H16  CBB  CBA  106.39  3.000
 HXJ  NAW  CBB  CBA  114.22  3.000
 HXJ  CAV  CBB  CBA  111.31  3.000
 HXJ  H17  NAW  CAZ  117.80  3.000
 HXJ  H17  NAW  CBB  116.80  3.000
 HXJ  CAZ  NAW  CBB  125.39  3.000
 HXJ  CAT  CAZ  OAF  123.32  3.000
 HXJ  CAT  CAZ  NAW  114.01  3.000
 HXJ  OAF  CAZ  NAW  122.67  3.000
 HXJ  H19  CAT  H18  105.95  3.000
 HXJ  H19  CAT  CAR  110.57  3.000
 HXJ  H18  CAT  CAR  109.08  3.000
 HXJ  H19  CAT  CAZ  109.41  3.000
 HXJ  H18  CAT  CAZ  106.88  3.000
 HXJ  CAR  CAT  CAZ  114.54  3.000
 HXJ  H21  CAR  H20  106.57  3.000
 HXJ  H21  CAR  CAP  109.39  3.000
 HXJ  H20  CAR  CAP  109.58  3.000
 HXJ  H21  CAR  CAT  109.44  3.000
 HXJ  H20  CAR  CAT  110.19  3.000
 HXJ  CAP  CAR  CAT  111.54  3.000
 HXJ  H23  CAP  H22  106.04  3.000
 HXJ  H23  CAP  CAM  109.33  3.000
 HXJ  H22  CAP  CAM  109.11  3.000
 HXJ  H23  CAP  CAR  109.65  3.000
 HXJ  H22  CAP  CAR  109.22  3.000
 HXJ  CAM  CAP  CAR  113.24  3.000
 HXJ  H25  CAM  H24  106.11  3.000
 HXJ  H25  CAM  CAB  109.53  3.000
 HXJ  H24  CAM  CAB  109.67  3.000
 HXJ  H25  CAM  CAP  109.22  3.000
 HXJ  H24  CAM  CAP  109.38  3.000
 HXJ  CAB  CAM  CAP  112.71  3.000
 HXJ  H28  CAB  H27  107.62  3.000
 HXJ  H28  CAB  H26  107.64  3.000
 HXJ  H27  CAB  H26  107.53  3.000
 HXJ  H28  CAB  CAM  111.59  3.000
 HXJ  H27  CAB  CAM  111.28  3.000
 HXJ  H26  CAB  CAM  110.99  3.000
 HXJ  H30  CAV  H29  108.23  3.000
 HXJ  H30  CAV  OAY  106.78  3.000
 HXJ  H29  CAV  OAY  111.60  3.000
 HXJ  H30  CAV  CBB  110.46  3.000
 HXJ  H29  CAV  CBB  110.92  3.000
 HXJ  OAY  CAV  CBB  108.77  3.000
 HXJ  PBD  OAY  CAV  122.15  3.000
 HXJ  OAX  PBD  OAG  115.25  3.000
 HXJ  OAG  PBD  OAI  109.75  3.000
 HXJ  OAX  PBD  OAI  107.80  3.000
 HXJ  OAI  PBD  OAY  107.79  3.000
 HXJ  OAG  PBD  OAY  118.51  3.000
 HXJ  OAX  PBD  OAY   96.67  3.000
 HXJ  H31  OAI  PBD  116.08  3.000
 HXJ  CAS  OAX  PBD  120.56  3.000
 HXJ  H33  CAS  H32  106.83  3.000
 HXJ  H33  CAS  CAU  105.70  3.000
 HXJ  H32  CAS  CAU  111.59  3.000
 HXJ  H33  CAS  OAX  108.46  3.000
 HXJ  H32  CAS  OAX  112.24  3.000
 HXJ  CAU  CAS  OAX  111.63  3.000
 HXJ  H35  CAU  H34  107.91  3.000
 HXJ  H35  CAU  NBC  106.77  3.000
 HXJ  H34  CAU  NBC  106.22  3.000
 HXJ  H35  CAU  CAS  110.81  3.000
 HXJ  H34  CAU  CAS  106.71  3.000
 HXJ  NBC  CAU  CAS  117.97  3.000
 HXJ  CAC  NBC  CAE  107.98  3.000
 HXJ  CAC  NBC  CAD  109.44  3.000
 HXJ  CAE  NBC  CAD  108.76  3.000
 HXJ  CAD  NBC  CAU  111.47  3.000
 HXJ  CAC  NBC  CAU  112.22  3.000
 HXJ  CAE  NBC  CAU  106.83  3.000
 HXJ  H38  CAD  H37  109.30  3.000
 HXJ  H38  CAD  H36  109.98  3.000
 HXJ  H37  CAD  H36  109.61  3.000
 HXJ  H38  CAD  NBC  110.05  3.000
 HXJ  H37  CAD  NBC  108.57  3.000
 HXJ  H36  CAD  NBC  109.30  3.000
 HXJ  H41  CAE  H40  109.80  3.000
 HXJ  H41  CAE  H39  109.87  3.000
 HXJ  H40  CAE  H39  109.86  3.000
 HXJ  H41  CAE  NBC  108.94  3.000
 HXJ  H40  CAE  NBC  109.13  3.000
 HXJ  H39  CAE  NBC  109.21  3.000
 HXJ  H44  CAC  H43  109.93  3.000
 HXJ  H44  CAC  H42  109.25  3.000
 HXJ  H43  CAC  H42  109.67  3.000
 HXJ  H44  CAC  NBC  110.00  3.000
 HXJ  H43  CAC  NBC  109.52  3.000
 HXJ  H42  CAC  NBC  108.44  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
 HXJ  CONST_01  OAF  CAZ  NAW  CBB     0.00   0.0  0
 HXJ  CONST_02  CAT  CAZ  NAW  CBB   180.00   0.0  0
 HXJ  CONST_03  H17  NAW  CAZ  OAF   180.00   0.0  0
 HXJ  Var_01    CBA  CAK  CAJ  CAN  -178.38   0.0  2
 HXJ  Var_02    CAQ  CAO  CAL  CAA  -179.96  30.0  1
 HXJ  Var_03    CAN  CAQ  CAO  CAL   179.71  30.0  3
 HXJ  Var_04    CAJ  CAN  CAQ  CAO   177.46  30.0  1
 HXJ  Var_05    CAK  CAJ  CAN  CAQ   114.90  30.0  3
 HXJ  Var_06    CAR  CAT  CAZ  NAW   175.19  30.0  3
 HXJ  Var_07    CAP  CAR  CAT  CAZ   175.43  30.0  1
 HXJ  Var_08    CAM  CAP  CAR  CAT  -178.17  30.0  3
 HXJ  Var_09    CAB  CAM  CAP  CAR   179.20  30.0  1
 HXJ  Var_10    OAX  PBD  OAY  CAV  -169.14  30.0  3
 HXJ  Var_11    CAU  CAS  OAX  PBD  -134.31  30.0  1
 HXJ  Var_12    NBC  CAU  CAS  OAX    71.10  30.0  1
 HXJ  Var_13    CAE  NBC  CAU  CAS   170.90  30.0  3
 HXJ  Var_14    H1   CAA  CAL  CAO   -59.18  30.0  3
 HXJ  Var_15    H26  CAB  CAM  CAP   -58.74  30.0  3
 HXJ  Var_16    H29  CAV  OAY  PBD    -8.90  30.0  3
 HXJ  Var_17    H39  CAE  NBC  CAU   -60.99  30.0  3
 HXJ  Var_18    H42  CAC  NBC  CAU  -170.57  30.0  3
 HXJ  Var_19    H36  CAD  NBC  CAU    53.39  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
 HXJ  chir_01  CBA  OAH  CAK  CBB  positiv
 HXJ  chir_02  CBB  NAW  CBA  CAV  positiv
 HXJ  chir_03  PBD  OAY  OAG  OAI  both

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
 HXJ  plan-1  CBB  0.020
 HXJ  plan-1  NAW  0.020
 HXJ  plan-1  CAZ  0.020
 HXJ  plan-1  OAF  0.020
 HXJ  plan-1  CAT  0.020
 HXJ  plan-1  H17  0.020
 HXJ  plan-2  CAN  0.020
 HXJ  plan-2  CAJ  0.020
 HXJ  plan-2  CAK  0.020
 HXJ  plan-2  CBA  0.020
 HXJ  plan-2  H12  0.020
 HXJ  plan-2  H13  0.020

