# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 17:48:15 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCC[C@@H](C1)NC(=O)c2ccncc2Nc3cc4nccnc4c(c3)c5ccc6ccn(C)c6c5
#
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
 H9Z  H9Z  3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-~{N}-[(3~{S})-1-methylpiperidin-3-yl]pyridine-4-carboxamide  ligand  66  37  .  2022-07-25  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_H9Z
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
 H9Z  CBJ  C  CH2   0  -0.435  -4.2297  -1.8107   2.2562
 H9Z  CBI  C  CH2   0  -0.449  -4.8871  -2.2374   0.9497
 H9Z  CBH  C  CH2   0  -0.278  -3.9190  -3.0322   0.0870
 H9Z  NBG  N  NT    0  -0.412  -2.6883  -2.2921  -0.1405
 H9Z  CBK  C  CH3   0  -0.521  -1.8173  -2.9867  -1.0601
 H9Z  CBF  C  CH2   0  -0.302  -2.0164  -1.9962   1.1093
 H9Z  CBE  C  CH1   0  -0.108  -2.8962  -1.1141   1.9844
 H9Z  NBD  N  NH1   0  -0.603  -3.0797   0.1529   1.2961
 H9Z  CBB  C  C     0   0.494  -3.3891   1.2934   1.9128
 H9Z  OBC  O  O     0  -0.478  -3.5887   1.4052   3.1137
 H9Z  CAW  C  CR6   0   0.057  -3.4801   2.4937   1.0146
 H9Z  CAX  C  CR16  0  -0.366  -4.6961   3.1355   0.8249
 H9Z  CAY  C  CR16  0  -0.052  -4.7378   4.2534   0.0079
 H9Z  NAZ  N  N     0  -0.402  -3.6650   4.7632  -0.5872
 H9Z  CBA  C  CR16  0  -0.062  -2.5004   4.1708  -0.3757
 H9Z  CAV  C  CR6   0   0.145  -2.3471   3.0355   0.4138
 H9Z  NAQ  N  NH1   0  -0.788  -1.0663   2.4808   0.6028
 H9Z  CAA  C  CR6   0   0.405  -0.5256   1.5617  -0.2590
 H9Z  CAB  C  CR16  0  -0.397   0.6724   0.9078   0.1383
 H9Z  CAF  C  CR16  0  -0.433  -1.1020   1.2419  -1.4694
 H9Z  CAE  C  CR66  0   0.269  -0.4815   0.2997  -2.3068
 H9Z  NAM  N  N     0  -0.400  -1.0581   0.0045  -3.4958
 H9Z  CAN  C  CR16  0  -0.113  -0.4508  -0.8646  -4.2565
 H9Z  CAO  C  CR16  0  -0.140   0.7655  -1.4720  -3.8820
 H9Z  NAP  N  N     0  -0.355   1.3393  -1.2089  -2.7383
 H9Z  CAD  C  CR66  0   0.137   0.7273  -0.3359  -1.9189
 H9Z  CAC  C  CR6   0   0.039   1.2943  -0.0253  -0.6458
 H9Z  CAG  C  CR6   0   0.061   2.5255  -0.6870  -0.1691
 H9Z  CAH  C  CR16  0  -0.366   3.5688   0.0861   0.3176
 H9Z  CAI  C  CR56  0   0.389   4.7010  -0.5666   0.7985
 H9Z  NAT  N  NR5   0  -0.521   5.8546  -0.0478   1.3136
 H9Z  CAU  C  CH3   0  -0.531   6.1246   1.3552   1.5069
 H9Z  CAS  C  CR15  0  -0.030   6.6799  -1.0814   1.6595
 H9Z  CAR  C  CR15  0  -0.426   6.0887  -2.2788   1.3716
 H9Z  CAJ  C  CR56  0   0.053   4.8112  -1.9745   0.8148
 H9Z  CAK  C  CR16  0  -0.337   3.7418  -2.7368   0.3295
 H9Z  CAL  C  CR16  0  -0.293   2.6238  -2.0951  -0.1571
 H9Z  H1   H  HCH2  0   0.245  -4.8871  -1.1561   2.8313
 H9Z  H2   H  HCH2  0   0.228  -4.0360  -2.6882   2.8808
 H9Z  H3   H  HCH2  0   0.239  -5.7740  -2.8412   1.1505
 H9Z  H4   H  HCH2  0   0.223  -5.2263  -1.3577   0.3961
 H9Z  H5   H  HCH2  0   0.188  -3.7109  -4.0055   0.5670
 H9Z  H6   H  HCH2  0   0.237  -4.3759  -3.2523  -0.8808
 H9Z  H8   H  HCH3  0   0.235  -2.3169  -3.1224  -2.0201
 H9Z  H9   H  HCH3  0   0.232  -0.9152  -2.4000  -1.2343
 H9Z  H10  H  HCH3  0   0.197  -1.5054  -3.9780  -0.6970
 H9Z  H11  H  HCH2  0   0.216  -1.7580  -2.9098   1.6714
 H9Z  H12  H  HCH2  0   0.248  -1.0779  -1.4793   0.8892
 H9Z  H13  H  HCH1  0   0.265  -2.3785  -0.9203   2.9257
 H9Z  H14  H  HNH1  0   0.405  -3.0068   0.1283   0.2881
 H9Z  H15  H  HCR6  0   0.284  -5.6020   2.7664   1.2870
 H9Z  H16  H  HCR6  0   0.275  -5.6790   4.7610  -0.1683
 H9Z  H17  H  HCR6  0   0.281  -1.6264   4.6071  -0.8484
 H9Z  H18  H  HNH1  0   0.407  -0.7068   2.4842   1.5450
 H9Z  H19  H  HCR6  0   0.273   1.0864   1.1408   1.1131
 H9Z  H20  H  HCR6  0   0.275  -2.0250   1.6975  -1.8040
 H9Z  H21  H  HCR6  0   0.273  -0.9084  -1.1110  -5.2082
 H9Z  H22  H  HCR6  0   0.270   1.2533  -2.1742  -4.5478
 H9Z  H23  H  HCR6  0   0.265   3.5035   1.1676   0.3057
 H9Z  H24  H  HCH3  0   0.252   5.4790   1.7799   2.2761
 H9Z  H25  H  HCH3  0   0.265   7.1585   1.4814   1.8157
 H9Z  H26  H  HCH3  0   0.254   5.9745   1.9093   0.5809
 H9Z  H27  H  HCR5  0   0.284   7.6468  -0.8790   2.0939
 H9Z  H28  H  HCR5  0   0.248   6.5161  -3.2548   1.5362
 H9Z  H29  H  HCR6  0   0.246   3.7868  -3.8188   0.3384
 H9Z  H30  H  HCR6  0   0.237   1.7929  -2.6843  -0.5208

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
 H9Z  CAY  NAZ  aromatic  1.329  0.020  1.329
 H9Z  CAY  CAX  aromatic  1.385  0.020  1.385
 H9Z  NAZ  CBA  aromatic  1.324  0.020  1.324
 H9Z  CAX  CAW  aromatic  1.388  0.020  1.388
 H9Z  CBA  CAV  aromatic  1.391  0.020  1.391
 H9Z  CAW  CAV  aromatic  1.392  0.020  1.392
 H9Z  CAW  CBB  single    1.502  0.020  1.502
 H9Z  CAV  NAQ  single    1.409  0.020  1.409
 H9Z  CBB  NBD  single    1.333  0.020  1.333
 H9Z  CBB  OBC  double    1.223  0.020  1.223
 H9Z  NAQ  CAA  single    1.371  0.020  1.371
 H9Z  NBD  CBE  single    1.454  0.020  1.454
 H9Z  CAF  CAA  aromatic  1.378  0.020  1.378
 H9Z  CAF  CAE  aromatic  1.405  0.020  1.405
 H9Z  CBI  CBH  single    1.521  0.020  1.521
 H9Z  CBI  CBJ  single    1.524  0.020  1.524
 H9Z  CAA  CAB  aromatic  1.421  0.020  1.421
 H9Z  NAM  CAE  aromatic  1.354  0.020  1.354
 H9Z  NAM  CAN  aromatic  1.305  0.020  1.305
 H9Z  CAE  CAD  aromatic  1.420  0.020  1.420
 H9Z  CAN  CAO  aromatic  1.410  0.020  1.410
 H9Z  CAB  CAC  aromatic  1.368  0.020  1.368
 H9Z  CBH  NBG  single    1.454  0.020  1.454
 H9Z  CBJ  CBE  single    1.529  0.020  1.529
 H9Z  CAD  CAC  aromatic  1.428  0.020  1.428
 H9Z  CAD  NAP  aromatic  1.345  0.020  1.345
 H9Z  NBG  CBF  single    1.450  0.020  1.450
 H9Z  NBG  CBK  single    1.445  0.020  1.445
 H9Z  CAC  CAG  single    1.477  0.020  1.477
 H9Z  CBE  CBF  single    1.522  0.020  1.522
 H9Z  CAO  NAP  aromatic  1.306  0.020  1.306
 H9Z  CAL  CAG  aromatic  1.412  0.020  1.412
 H9Z  CAL  CAK  aromatic  1.378  0.020  1.378
 H9Z  CAG  CAH  aromatic  1.387  0.020  1.387
 H9Z  CAK  CAJ  aromatic  1.400  0.020  1.400
 H9Z  CAH  CAI  aromatic  1.393  0.020  1.393
 H9Z  CAJ  CAI  aromatic  1.412  0.020  1.412
 H9Z  CAJ  CAR  aromatic  1.426  0.020  1.426
 H9Z  CAI  NAT  aromatic  1.366  0.020  1.366
 H9Z  CAR  CAS  aromatic  1.366  0.020  1.366
 H9Z  NAT  CAS  aromatic  1.367  0.020  1.367
 H9Z  NAT  CAU  single    1.442  0.020  1.442
 H9Z  CBJ  H1   single    0.970  0.020  1.090
 H9Z  CBJ  H2   single    0.970  0.020  1.090
 H9Z  CBI  H3   single    0.970  0.020  1.090
 H9Z  CBI  H4   single    0.970  0.020  1.090
 H9Z  CBH  H5   single    0.970  0.020  1.090
 H9Z  CBH  H6   single    0.970  0.020  1.090
 H9Z  CBK  H8   single    0.970  0.020  1.090
 H9Z  CBK  H9   single    0.970  0.020  1.090
 H9Z  CBK  H10  single    0.970  0.020  1.090
 H9Z  CBF  H11  single    0.970  0.020  1.090
 H9Z  CBF  H12  single    0.970  0.020  1.090
 H9Z  CBE  H13  single    0.970  0.020  1.090
 H9Z  NBD  H14  single    0.860  0.020  1.020
 H9Z  CAX  H15  single    0.930  0.020  1.080
 H9Z  CAY  H16  single    0.930  0.020  1.080
 H9Z  CBA  H17  single    0.930  0.020  1.080
 H9Z  NAQ  H18  single    0.890  0.020  1.040
 H9Z  CAB  H19  single    0.930  0.020  1.080
 H9Z  CAF  H20  single    0.930  0.020  1.080
 H9Z  CAN  H21  single    0.930  0.020  1.080
 H9Z  CAO  H22  single    0.930  0.020  1.080
 H9Z  CAH  H23  single    0.930  0.020  1.080
 H9Z  CAU  H24  single    0.970  0.020  1.090
 H9Z  CAU  H25  single    0.970  0.020  1.090
 H9Z  CAU  H26  single    0.970  0.020  1.090
 H9Z  CAS  H27  single    0.930  0.020  1.080
 H9Z  CAR  H28  single    0.930  0.020  1.080
 H9Z  CAK  H29  single    0.930  0.020  1.080
 H9Z  CAL  H30  single    0.930  0.020  1.080

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
 H9Z  H2   CBJ  H1   106.66  3.000
 H9Z  H2   CBJ  CBE  108.21  3.000
 H9Z  H1   CBJ  CBE  110.23  3.000
 H9Z  H2   CBJ  CBI  109.95  3.000
 H9Z  H1   CBJ  CBI  111.10  3.000
 H9Z  CBE  CBJ  CBI  110.58  3.000
 H9Z  H4   CBI  H3   106.62  3.000
 H9Z  H4   CBI  CBH  109.31  3.000
 H9Z  H3   CBI  CBH  109.42  3.000
 H9Z  H4   CBI  CBJ  110.05  3.000
 H9Z  H3   CBI  CBJ  110.35  3.000
 H9Z  CBH  CBI  CBJ  110.99  3.000
 H9Z  H6   CBH  H5   106.62  3.000
 H9Z  H6   CBH  NBG  108.53  3.000
 H9Z  H5   CBH  NBG  110.91  3.000
 H9Z  H6   CBH  CBI  109.97  3.000
 H9Z  H5   CBH  CBI  109.50  3.000
 H9Z  NBG  CBH  CBI  111.19  3.000
 H9Z  CBF  NBG  CBK  111.57  3.000
 H9Z  CBK  NBG  CBH  111.42  3.000
 H9Z  CBF  NBG  CBH  111.18  3.000
 H9Z  H10  CBK  H9   107.63  3.000
 H9Z  H10  CBK  H8   107.94  3.000
 H9Z  H9   CBK  H8   107.78  3.000
 H9Z  H10  CBK  NBG  113.19  3.000
 H9Z  H9   CBK  NBG  109.99  3.000
 H9Z  H8   CBK  NBG  110.12  3.000
 H9Z  H12  CBF  H11  107.04  3.000
 H9Z  H12  CBF  CBE  109.73  3.000
 H9Z  H11  CBF  CBE  108.80  3.000
 H9Z  H12  CBF  NBG  108.70  3.000
 H9Z  H11  CBF  NBG  112.26  3.000
 H9Z  CBE  CBF  NBG  110.24  3.000
 H9Z  H13  CBE  NBD  108.27  3.000
 H9Z  H13  CBE  CBF  108.93  3.000
 H9Z  NBD  CBE  CBF  107.81  3.000
 H9Z  H13  CBE  CBJ  109.95  3.000
 H9Z  CBF  CBE  CBJ  110.01  3.000
 H9Z  NBD  CBE  CBJ  111.79  3.000
 H9Z  H14  NBD  CBB  119.93  3.000
 H9Z  H14  NBD  CBE  116.22  3.000
 H9Z  CBB  NBD  CBE  123.78  3.000
 H9Z  CAW  CBB  OBC  120.30  3.000
 H9Z  OBC  CBB  NBD  124.79  3.000
 H9Z  CAW  CBB  NBD  114.91  3.000
 H9Z  CAV  CAW  CAX  118.30  3.000
 H9Z  CAV  CAW  CBB  121.32  3.000
 H9Z  CAX  CAW  CBB  120.29  3.000
 H9Z  H15  CAX  CAY  120.13  3.000
 H9Z  H15  CAX  CAW  121.16  3.000
 H9Z  CAY  CAX  CAW  118.69  3.000
 H9Z  H16  CAY  NAZ  116.66  3.000
 H9Z  H16  CAY  CAX  120.00  3.000
 H9Z  NAZ  CAY  CAX  123.34  3.000
 H9Z  CBA  NAZ  CAY  117.85  3.000
 H9Z  H17  CBA  CAV  119.11  3.000
 H9Z  H17  CBA  NAZ  117.33  3.000
 H9Z  CAV  CBA  NAZ  123.56  3.000
 H9Z  NAQ  CAV  CBA  119.85  3.000
 H9Z  NAQ  CAV  CAW  121.93  3.000
 H9Z  CBA  CAV  CAW  118.21  3.000
 H9Z  H18  NAQ  CAA  116.67  3.000
 H9Z  H18  NAQ  CAV  116.63  3.000
 H9Z  CAA  NAQ  CAV  122.56  3.000
 H9Z  CAF  CAA  CAB  119.42  3.000
 H9Z  CAB  CAA  NAQ  117.72  3.000
 H9Z  CAF  CAA  NAQ  122.86  3.000
 H9Z  H19  CAB  CAC  119.22  3.000
 H9Z  H19  CAB  CAA  118.30  3.000
 H9Z  CAC  CAB  CAA  122.45  3.000
 H9Z  H20  CAF  CAE  118.34  3.000
 H9Z  H20  CAF  CAA  122.04  3.000
 H9Z  CAE  CAF  CAA  119.63  3.000
 H9Z  CAD  CAE  NAM  120.33  3.000
 H9Z  CAD  CAE  CAF  120.89  3.000
 H9Z  NAM  CAE  CAF  118.79  3.000
 H9Z  CAN  NAM  CAE  117.32  3.000
 H9Z  H21  CAN  CAO  119.95  3.000
 H9Z  H21  CAN  NAM  117.81  3.000
 H9Z  CAO  CAN  NAM  122.24  3.000
 H9Z  H22  CAO  NAP  118.08  3.000
 H9Z  H22  CAO  CAN  120.28  3.000
 H9Z  NAP  CAO  CAN  121.64  3.000
 H9Z  CAD  NAP  CAO  117.67  3.000
 H9Z  CAC  CAD  NAP  120.25  3.000
 H9Z  NAP  CAD  CAE  120.78  3.000
 H9Z  CAC  CAD  CAE  118.97  3.000
 H9Z  CAG  CAC  CAD  121.43  3.000
 H9Z  CAG  CAC  CAB  119.97  3.000
 H9Z  CAD  CAC  CAB  118.60  3.000
 H9Z  CAL  CAG  CAH  120.05  3.000
 H9Z  CAH  CAG  CAC  119.39  3.000
 H9Z  CAL  CAG  CAC  120.51  3.000
 H9Z  H23  CAH  CAI  121.38  3.000
 H9Z  H23  CAH  CAG  120.48  3.000
 H9Z  CAI  CAH  CAG  118.13  3.000
 H9Z  CAJ  CAI  NAT  107.96  3.000
 H9Z  NAT  CAI  CAH  129.71  3.000
 H9Z  CAJ  CAI  CAH  122.33  3.000
 H9Z  CAS  NAT  CAU  126.07  3.000
 H9Z  CAU  NAT  CAI  125.34  3.000
 H9Z  CAS  NAT  CAI  108.55  3.000
 H9Z  H26  CAU  H25  108.27  3.000
 H9Z  H26  CAU  H24  108.66  3.000
 H9Z  H25  CAU  H24  108.53  3.000
 H9Z  H26  CAU  NAT  110.81  3.000
 H9Z  H25  CAU  NAT  109.23  3.000
 H9Z  H24  CAU  NAT  111.27  3.000
 H9Z  H27  CAS  CAR  129.57  3.000
 H9Z  H27  CAS  NAT  120.06  3.000
 H9Z  CAR  CAS  NAT  110.37  3.000
 H9Z  H28  CAR  CAJ  127.42  3.000
 H9Z  H28  CAR  CAS  126.14  3.000
 H9Z  CAJ  CAR  CAS  106.44  3.000
 H9Z  CAK  CAJ  CAR  134.69  3.000
 H9Z  CAR  CAJ  CAI  106.68  3.000
 H9Z  CAK  CAJ  CAI  118.63  3.000
 H9Z  H29  CAK  CAL  120.12  3.000
 H9Z  H29  CAK  CAJ  120.62  3.000
 H9Z  CAL  CAK  CAJ  119.25  3.000
 H9Z  H30  CAL  CAK  119.24  3.000
 H9Z  H30  CAL  CAG  119.14  3.000
 H9Z  CAK  CAL  CAG  121.60  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
 H9Z  CONST_01  NAZ  CAY  CAX  CAW    0.00   0.0  0
 H9Z  CONST_02  NAZ  CBA  CAV  CAW    0.00   0.0  0
 H9Z  CONST_03  CBA  NAZ  CAY  CAX    0.00   0.0  0
 H9Z  CONST_04  CBA  CAV  CAW  CAX    0.00   0.0  0
 H9Z  CONST_05  CAV  CBA  NAZ  CAY    0.00   0.0  0
 H9Z  CONST_06  CAV  CAW  CAX  CAY    0.00   0.0  0
 H9Z  CONST_07  NAM  CAE  CAF  CAA  180.00   0.0  0
 H9Z  CONST_08  CAD  CAE  CAF  CAA    0.00   0.0  0
 H9Z  CONST_09  CAD  CAC  CAB  CAA    0.00   0.0  0
 H9Z  CONST_10  CAG  CAC  CAB  CAA  180.00   0.0  0
 H9Z  CONST_11  CAE  CAF  CAA  CAB    0.00   0.0  0
 H9Z  CONST_12  CAE  CAD  CAC  CAB    0.00   0.0  0
 H9Z  CONST_13  NAP  CAD  CAC  CAB  180.00   0.0  0
 H9Z  CONST_16  CAC  CAB  CAA  CAF    0.00   0.0  0
 H9Z  CONST_17  CAN  NAM  CAE  CAF  180.00   0.0  0
 H9Z  CONST_18  CAC  CAD  CAE  CAF    0.00   0.0  0
 H9Z  CONST_19  NAP  CAD  CAE  CAF  180.00   0.0  0
 H9Z  CONST_20  CAO  CAN  NAM  CAE    0.00   0.0  0
 H9Z  CONST_21  CAG  CAC  CAD  CAE  180.00   0.0  0
 H9Z  CONST_22  CAO  NAP  CAD  CAE    0.00   0.0  0
 H9Z  CONST_23  CAC  CAD  CAE  NAM  180.00   0.0  0
 H9Z  CONST_24  NAP  CAD  CAE  NAM    0.00   0.0  0
 H9Z  CONST_25  NAP  CAO  CAN  NAM    0.00   0.0  0
 H9Z  CONST_26  CAD  CAE  NAM  CAN    0.00   0.0  0
 H9Z  CONST_27  CAD  NAP  CAO  CAN    0.00   0.0  0
 H9Z  CONST_28  CAC  CAD  NAP  CAO  180.00   0.0  0
 H9Z  CONST_29  CAG  CAC  CAD  NAP    0.00   0.0  0
 H9Z  CONST_32  CAK  CAL  CAG  CAC  180.00   0.0  0
 H9Z  CONST_33  CAI  CAH  CAG  CAC  180.00   0.0  0
 H9Z  CONST_34  CAJ  CAK  CAL  CAG    0.00   0.0  0
 H9Z  CONST_35  CAJ  CAI  CAH  CAG    0.00   0.0  0
 H9Z  CONST_36  NAT  CAI  CAH  CAG  180.00   0.0  0
 H9Z  CONST_37  CAK  CAL  CAG  CAH    0.00   0.0  0
 H9Z  CONST_38  CAK  CAJ  CAI  CAH    0.00   0.0  0
 H9Z  CONST_39  CAR  CAJ  CAI  CAH  180.00   0.0  0
 H9Z  CONST_40  CAS  NAT  CAI  CAH  180.00   0.0  0
 H9Z  CONST_41  CAL  CAG  CAH  CAI    0.00   0.0  0
 H9Z  CONST_42  CAL  CAK  CAJ  CAI    0.00   0.0  0
 H9Z  CONST_43  CAS  CAR  CAJ  CAI    0.00   0.0  0
 H9Z  CONST_44  CAR  CAS  NAT  CAI    0.00   0.0  0
 H9Z  CONST_45  CAK  CAJ  CAI  NAT  180.00   0.0  0
 H9Z  CONST_46  CAR  CAJ  CAI  NAT    0.00   0.0  0
 H9Z  CONST_47  CAJ  CAR  CAS  NAT    0.00   0.0  0
 H9Z  CONST_48  CAK  CAJ  CAR  CAS  180.00   0.0  0
 H9Z  CONST_49  CAJ  CAI  NAT  CAS    0.00   0.0  0
 H9Z  CONST_50  CAL  CAK  CAJ  CAR  180.00   0.0  0
 H9Z  CONST_51  CAY  CAX  CAW  CBB  180.00   0.0  0
 H9Z  CONST_52  CBA  CAV  CAW  CBB  180.00   0.0  0
 H9Z  CONST_53  NAQ  CAV  CAW  CAX  180.00   0.0  0
 H9Z  CONST_54  NAQ  CAV  CBA  NAZ  180.00   0.0  0
 H9Z  CONST_55  CAE  CAF  CAA  NAQ  180.00   0.0  0
 H9Z  CONST_56  CAC  CAB  CAA  NAQ  180.00   0.0  0
 H9Z  CONST_57  CAU  NAT  CAI  CAH    0.00   0.0  0
 H9Z  CONST_58  CAJ  CAI  NAT  CAU  180.00   0.0  0
 H9Z  CONST_59  CAR  CAS  NAT  CAU  180.00   0.0  0
 H9Z  CONST_60  H16  CAY  CAX  CAW  180.00   0.0  0
 H9Z  CONST_61  H17  CBA  CAV  CAW  180.00   0.0  0
 H9Z  CONST_62  H15  CAX  CAY  NAZ  180.00   0.0  0
 H9Z  CONST_63  H20  CAF  CAA  CAB  180.00   0.0  0
 H9Z  CONST_64  H19  CAB  CAA  CAF  180.00   0.0  0
 H9Z  CONST_65  H21  CAN  NAM  CAE  180.00   0.0  0
 H9Z  CONST_66  H22  CAO  CAN  NAM  180.00   0.0  0
 H9Z  CONST_67  H30  CAL  CAG  CAC    0.00   0.0  0
 H9Z  CONST_68  H23  CAH  CAG  CAC    0.00   0.0  0
 H9Z  CONST_69  H29  CAK  CAL  CAG  180.00   0.0  0
 H9Z  CONST_70  H28  CAR  CAJ  CAI  180.00   0.0  0
 H9Z  CONST_71  H27  CAS  NAT  CAI  180.00   0.0  0
 H9Z  CONST_72  CAW  CBB  NBD  CBE  180.00   0.0  0
 H9Z  CONST_73  OBC  CBB  NBD  CBE    0.00   0.0  0
 H9Z  CONST_74  H14  NBD  CBB  CAW    0.00   0.0  0
 H9Z  Var_01    NBG  CBH  CBI  CBJ  -54.70  30.0  1
 H9Z  Var_02    CBF  NBG  CBH  CBI   60.26  30.0  1
 H9Z  Var_03    CBE  CBJ  CBI  CBH   51.52  30.0  1
 H9Z  Var_04    CBE  CBF  NBG  CBH  -62.12  30.0  1
 H9Z  Var_05    CAA  NAQ  CAV  CAW   93.74  30.0  2
 H9Z  Var_06    CAF  CAA  NAQ  CAV    9.18  30.0  2
 H9Z  Var_07    CAX  CAW  CBB  NBD  114.39  30.0  2
 H9Z  Var_08    H8   CBK  NBG  CBH   59.86  30.0  3
 H9Z  Var_09    H24  CAU  NAT  CAI   67.09  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
 H9Z  chir_01  CBE  NBD  CBJ  CBF  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
 H9Z  plan-1  CBB  0.020
 H9Z  plan-1  CAW  0.020
 H9Z  plan-1  CAX  0.020
 H9Z  plan-1  CAY  0.020
 H9Z  plan-1  NAZ  0.020
 H9Z  plan-1  CBA  0.020
 H9Z  plan-1  CAV  0.020
 H9Z  plan-1  NAQ  0.020
 H9Z  plan-1  H15  0.020
 H9Z  plan-1  H16  0.020
 H9Z  plan-1  H17  0.020
 H9Z  plan-2  CAC  0.020
 H9Z  plan-2  CAG  0.020
 H9Z  plan-2  CAH  0.020
 H9Z  plan-2  CAI  0.020
 H9Z  plan-2  NAT  0.020
 H9Z  plan-2  CAU  0.020
 H9Z  plan-2  CAS  0.020
 H9Z  plan-2  CAR  0.020
 H9Z  plan-2  CAJ  0.020
 H9Z  plan-2  CAK  0.020
 H9Z  plan-2  CAL  0.020
 H9Z  plan-2  H23  0.020
 H9Z  plan-2  H27  0.020
 H9Z  plan-2  H28  0.020
 H9Z  plan-2  H29  0.020
 H9Z  plan-2  H30  0.020
 H9Z  plan-3  NAQ  0.020
 H9Z  plan-3  CAA  0.020
 H9Z  plan-3  CAB  0.020
 H9Z  plan-3  CAF  0.020
 H9Z  plan-3  CAE  0.020
 H9Z  plan-3  NAM  0.020
 H9Z  plan-3  CAN  0.020
 H9Z  plan-3  CAO  0.020
 H9Z  plan-3  NAP  0.020
 H9Z  plan-3  CAD  0.020
 H9Z  plan-3  CAC  0.020
 H9Z  plan-3  CAG  0.020
 H9Z  plan-3  H19  0.020
 H9Z  plan-3  H20  0.020
 H9Z  plan-3  H21  0.020
 H9Z  plan-3  H22  0.020
 H9Z  plan-4  CBE  0.020
 H9Z  plan-4  NBD  0.020
 H9Z  plan-4  CBB  0.020
 H9Z  plan-4  OBC  0.020
 H9Z  plan-4  CAW  0.020
 H9Z  plan-4  H14  0.020

