# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 09:32:23 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2c(Nc3cnc(NC(=O)c4ccccc4)nc3)ncnc2cc1OC[C@@H](O)CN5CCCCC5
#
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
 HPM  HPM  N-{5-[(7-{[(2S)-2-hydroxy-3-piperidin-1-ylpropyl]oxy}-6-methoxyquinazolin-4-yl)amino]pyrimidin-2-yl}benzamide  ligand  70  39  .  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_HPM
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
 HPM  C1    C  CH2   0  -0.274  -10.0508  -1.6000  -0.6866
 HPM  C2    C  CH2   0  -0.437  -11.3486  -0.8778  -1.0125
 HPM  C3    C  CH2   0  -0.441  -11.9864  -0.3140   0.2509
 HPM  C4    C  CH2   0  -0.437  -10.9827   0.5476   1.0056
 HPM  C5    C  CH2   0  -0.284   -9.6924  -0.2168   1.2553
 HPM  N6    N  NT    0  -0.455   -9.1271  -0.7183   0.0103
 HPM  C7    C  CH2   0  -0.305   -7.8081  -1.2930   0.1901
 HPM  C8    C  CH1   0   0.010   -6.7675  -0.1680   0.2142
 HPM  C9    C  CH2   0  -0.190   -5.3834  -0.7475   0.0446
 HPM  O10   O  O2    0  -0.456   -4.4429   0.3040   0.1996
 HPM  C11   C  CR6   0   0.347   -3.1433   0.0169   0.1188
 HPM  C12   C  CR6   0   0.338   -2.2715   1.1381   0.3033
 HPM  C13   C  CR16  0  -0.472   -0.9159   0.9617   0.2438
 HPM  C14   C  CR66  0  -0.006   -0.3671  -0.3179  -0.0003
 HPM  C15   C  CR66  0   0.247   -1.2215  -1.4205  -0.1713
 HPM  C16   C  CR16  0  -0.468   -2.6182  -1.2276  -0.1119
 HPM  N17   N  N     0  -0.459   -0.7472  -2.6748  -0.3859
 HPM  C18   C  CR16  0   0.038    0.5488  -2.7983  -0.4192
 HPM  N19   N  N     0  -0.473    1.4639  -1.8319  -0.2783
 HPM  C20   C  CR6   0   0.518    1.0296  -0.6060  -0.0793
 HPM  N21   N  NH1   0  -0.781    1.9396   0.3939   0.0530
 HPM  C22   C  CR6   0   0.217    3.3252   0.2686   0.0040
 HPM  C23   C  CR16  0  -0.074    4.0861   1.2790  -0.5760
 HPM  N24   N  N     0  -0.436    5.4038   1.2431  -0.6159
 HPM  C25   C  CR6   0   0.593    5.9916   0.1805  -0.0784
 HPM  N26   N  N     0  -0.411    5.3739  -0.8259   0.5126
 HPM  C27   C  CR16  0  -0.015    4.0513  -0.7821   0.5578
 HPM  N28   N  NH1   0  -0.733    7.3740   0.2113  -0.1517
 HPM  C29   C  C     0   0.534    8.2770  -0.7730   0.1462
 HPM  C30   C  CR6   0  -0.051    9.7066  -0.3490   0.0496
 HPM  C31   C  CR16  0  -0.261   10.6612  -1.3340  -0.1999
 HPM  C32   C  CR16  0  -0.242   12.0038  -1.0022  -0.2820
 HPM  C33   C  CR16  0  -0.247   12.4093   0.3137  -0.0958
 HPM  C34   C  CR16  0  -0.239   11.4663   1.2961   0.1719
 HPM  C35   C  CR16  0  -0.291   10.1199   0.9685   0.2419
 HPM  O36   O  O     0  -0.431    7.9713  -1.9065   0.4492
 HPM  O37   O  O2    0  -0.457   -2.8962   2.2992   0.5337
 HPM  C38   C  CH3   0  -0.444   -2.1057   3.4533   0.7449
 HPM  O39   O  OH1   0  -0.682   -7.0424   0.7384  -0.8225
 HPM  H1C1  H  HCH2  0   0.238   -9.5730  -1.9417  -1.6070
 HPM  H1C2  H  HCH2  0   0.194  -10.2765  -2.4997  -0.0897
 HPM  H2C1  H  HCH2  0   0.232  -12.0276  -1.5706  -1.5144
 HPM  H2C2  H  HCH2  0   0.217  -11.1405  -0.0679  -1.7183
 HPM  H3C1  H  HCH2  0   0.212  -12.3091  -1.1426   0.8906
 HPM  H3C2  H  HCH2  0   0.233  -12.8826   0.2607   0.0078
 HPM  H4C1  H  HCH2  0   0.233  -11.3948   0.8781   1.9613
 HPM  H4C2  H  HCH2  0   0.217  -10.7564   1.4484   0.4270
 HPM  H5C1  H  HCH2  0   0.199   -9.8815  -1.0457   1.9586
 HPM  H5C2  H  HCH2  0   0.242   -8.9660   0.4386   1.7413
 HPM  H7C1  H  HCH2  0   0.240   -7.6034  -1.9485  -0.6618
 HPM  H7C2  H  HCH2  0   0.224   -7.7290  -1.9114   1.0954
 HPM  H8    H  HCH1  0   0.208   -6.8044   0.3359   1.1929
 HPM  H9C1  H  HCH2  0   0.234   -5.2836  -1.2070  -0.9457
 HPM  H9C2  H  HCH2  0   0.237   -5.2141  -1.5237   0.7994
 HPM  H13   H  HCR6  0   0.282   -0.2677   1.8135   0.3952
 HPM  H16   H  HCR6  0   0.290   -3.2488  -2.0955  -0.2467
 HPM  H18   H  HCR6  0   0.250    0.9454  -3.7950  -0.5831
 HPM  H21   H  HNH1  0   0.427    1.5959   1.3402   0.0227
 HPM  H23   H  HCR6  0   0.293    3.6045   2.1472  -1.0148
 HPM  H27   H  HCR6  0   0.288    3.5575  -1.6034   1.0571
 HPM  H28   H  HNH1  0   0.423    7.7278   1.0638  -0.5596
 HPM  H31   H  HCR6  0   0.264   10.3516  -2.3611  -0.3402
 HPM  H32   H  HCR6  0   0.266   12.7358  -1.7718  -0.4887
 HPM  H33   H  HCR6  0   0.267   13.4588   0.5708  -0.1538
 HPM  H34   H  HCR6  0   0.267   11.7767   2.3197   0.3337
 HPM  H35   H  HCR6  0   0.265    9.4088   1.7507   0.4766
 HPM  H381  H  HCH3  0   0.234   -1.4966   3.6931  -0.1306
 HPM  H382  H  HCH3  0   0.266   -2.7977   4.2712   0.9268
 HPM  H383  H  HCH3  0   0.234   -1.4516   3.3421   1.6136
 HPM  H39   H  HOH1  0   0.435   -8.0079   0.6720  -0.9351

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
 HPM  C1   C2    single    1.521  0.020  1.521
 HPM  C1   N6    single    1.455  0.020  1.455
 HPM  C1   H1C1  single    0.970  0.020  1.090
 HPM  C1   H1C2  single    0.970  0.020  1.090
 HPM  C2   C3    single    1.523  0.020  1.523
 HPM  C2   H2C1  single    0.970  0.020  1.090
 HPM  C2   H2C2  single    0.970  0.020  1.090
 HPM  C3   C4    single    1.523  0.020  1.523
 HPM  C3   H3C1  single    0.970  0.020  1.090
 HPM  C3   H3C2  single    0.970  0.020  1.090
 HPM  C4   C5    single    1.520  0.020  1.520
 HPM  C4   H4C1  single    0.970  0.020  1.090
 HPM  C4   H4C2  single    0.970  0.020  1.090
 HPM  C5   N6    single    1.456  0.020  1.456
 HPM  C5   H5C1  single    0.970  0.020  1.090
 HPM  C5   H5C2  single    0.970  0.020  1.090
 HPM  N6   C7    single    1.450  0.020  1.450
 HPM  C7   C8    single    1.533  0.020  1.533
 HPM  C7   H7C1  single    0.970  0.020  1.090
 HPM  C7   H7C2  single    0.970  0.020  1.090
 HPM  C8   C9    single    1.510  0.020  1.510
 HPM  C8   O39   single    1.404  0.020  1.404
 HPM  C8   H8    single    0.970  0.020  1.090
 HPM  C9   O10   single    1.419  0.020  1.419
 HPM  C9   H9C1  single    0.970  0.020  1.090
 HPM  C9   H9C2  single    0.970  0.020  1.090
 HPM  O10  C11   single    1.333  0.020  1.333
 HPM  C11  C12   aromatic  1.432  0.020  1.432
 HPM  C11  C16   aromatic  1.370  0.020  1.370
 HPM  C12  C13   aromatic  1.368  0.020  1.368
 HPM  C12  O37   single    1.338  0.020  1.338
 HPM  C13  C14   aromatic  1.414  0.020  1.414
 HPM  C13  H13   single    0.930  0.020  1.080
 HPM  C14  C15   aromatic  1.405  0.020  1.405
 HPM  C14  C20   aromatic  1.428  0.020  1.428
 HPM  C15  C16   aromatic  1.411  0.020  1.411
 HPM  C15  N17   aromatic  1.358  0.020  1.358
 HPM  C16  H16   single    0.930  0.020  1.080
 HPM  N17  C18   aromatic  1.302  0.020  1.302
 HPM  C18  N19   aromatic  1.338  0.020  1.338
 HPM  C18  H18   single    0.930  0.020  1.080
 HPM  N19  C20   aromatic  1.316  0.020  1.316
 HPM  C20  N21   single    1.358  0.020  1.358
 HPM  N21  C22   single    1.392  0.020  1.392
 HPM  N21  H21   single    0.860  0.020  1.020
 HPM  C22  C23   aromatic  1.391  0.020  1.391
 HPM  C22  C27   aromatic  1.392  0.020  1.392
 HPM  C23  N24   aromatic  1.319  0.020  1.319
 HPM  C23  H23   single    0.930  0.020  1.080
 HPM  N24  C25   aromatic  1.328  0.020  1.328
 HPM  C25  N26   aromatic  1.321  0.020  1.321
 HPM  C25  N28   single    1.385  0.020  1.385
 HPM  N26  C27   aromatic  1.324  0.020  1.324
 HPM  C27  H27   single    0.930  0.020  1.080
 HPM  N28  C29   single    1.369  0.020  1.369
 HPM  N28  H28   single    0.860  0.020  1.020
 HPM  C29  C30   single    1.494  0.020  1.494
 HPM  C29  O36   double    1.212  0.020  1.212
 HPM  C30  C31   aromatic  1.394  0.020  1.394
 HPM  C30  C35   aromatic  1.394  0.020  1.394
 HPM  C31  C32   aromatic  1.385  0.020  1.385
 HPM  C31  H31   single    0.930  0.020  1.080
 HPM  C32  C33   aromatic  1.390  0.020  1.390
 HPM  C32  H32   single    0.930  0.020  1.080
 HPM  C33  C34   aromatic  1.388  0.020  1.388
 HPM  C33  H33   single    0.930  0.020  1.080
 HPM  C34  C35   aromatic  1.387  0.020  1.387
 HPM  C34  H34   single    0.930  0.020  1.080
 HPM  C35  H35   single    0.930  0.020  1.080
 HPM  O37  C38   single    1.415  0.020  1.415
 HPM  C38  H381  single    0.970  0.020  1.090
 HPM  C38  H382  single    0.970  0.020  1.090
 HPM  C38  H383  single    0.970  0.020  1.090
 HPM  O39  H39   single    0.850  0.020  0.980

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
 HPM  H1C2  C1   H1C1  106.88  3.000
 HPM  H1C2  C1   N6    111.41  3.000
 HPM  H1C1  C1   N6    108.40  3.000
 HPM  H1C2  C1   C2    109.19  3.000
 HPM  H1C1  C1   C2    109.96  3.000
 HPM  N6    C1   C2    110.90  3.000
 HPM  H2C2  C2   H2C1  106.94  3.000
 HPM  H2C2  C2   C3    109.91  3.000
 HPM  H2C1  C2   C3    110.83  3.000
 HPM  H2C2  C2   C1    109.12  3.000
 HPM  H2C1  C2   C1    109.14  3.000
 HPM  C3    C2   C1    110.81  3.000
 HPM  H3C2  C3   H3C1  106.64  3.000
 HPM  H3C2  C3   C4    110.70  3.000
 HPM  H3C1  C3   C4    109.44  3.000
 HPM  H3C2  C3   C2    110.71  3.000
 HPM  H3C1  C3   C2    109.12  3.000
 HPM  C4    C3   C2    110.15  3.000
 HPM  H4C2  C4   H4C1  106.96  3.000
 HPM  H4C2  C4   C5    108.98  3.000
 HPM  H4C1  C4   C5    109.19  3.000
 HPM  H4C2  C4   C3    109.88  3.000
 HPM  H4C1  C4   C3    110.87  3.000
 HPM  C5    C4   C3    110.87  3.000
 HPM  H5C2  C5   H5C1  106.33  3.000
 HPM  H5C2  C5   N6    109.20  3.000
 HPM  H5C1  C5   N6    110.65  3.000
 HPM  H5C2  C5   C4    109.62  3.000
 HPM  H5C1  C5   C4    109.69  3.000
 HPM  N6    C5   C4    111.23  3.000
 HPM  C7    N6   C5    112.55  3.000
 HPM  C7    N6   C1    113.38  3.000
 HPM  C5    N6   C1    111.83  3.000
 HPM  H7C2  C7   H7C1  106.91  3.000
 HPM  H7C2  C7   C8    110.56  3.000
 HPM  H7C1  C7   C8    108.96  3.000
 HPM  H7C2  C7   N6    112.99  3.000
 HPM  H7C1  C7   N6    108.12  3.000
 HPM  C8    C7   N6    109.19  3.000
 HPM  H8    C8   O39   110.74  3.000
 HPM  H8    C8   C9    107.83  3.000
 HPM  O39   C8   C9    110.14  3.000
 HPM  H8    C8   C7    109.09  3.000
 HPM  O39   C8   C7    109.22  3.000
 HPM  C9    C8   C7    109.81  3.000
 HPM  H9C2  C9   H9C1  108.14  3.000
 HPM  H9C2  C9   O10   110.31  3.000
 HPM  H9C1  C9   O10   110.42  3.000
 HPM  H9C2  C9   C8    109.64  3.000
 HPM  H9C1  C9   C8    110.23  3.000
 HPM  O10   C9   C8    108.11  3.000
 HPM  C11   O10  C9    118.67  3.000
 HPM  C16   C11  C12   119.96  3.000
 HPM  C16   C11  O10   125.40  3.000
 HPM  C12   C11  O10   114.64  3.000
 HPM  O37   C12  C13   125.57  3.000
 HPM  O37   C12  C11   114.66  3.000
 HPM  C13   C12  C11   119.77  3.000
 HPM  H13   C13  C14   120.31  3.000
 HPM  H13   C13  C12   119.10  3.000
 HPM  C14   C13  C12   120.59  3.000
 HPM  C20   C14  C15   115.44  3.000
 HPM  C20   C14  C13   124.87  3.000
 HPM  C15   C14  C13   119.68  3.000
 HPM  N17   C15  C16   118.59  3.000
 HPM  N17   C15  C14   122.11  3.000
 HPM  C16   C15  C14   119.30  3.000
 HPM  H16   C16  C15   117.53  3.000
 HPM  H16   C16  C11   121.76  3.000
 HPM  C15   C16  C11   120.70  3.000
 HPM  C18   N17  C15   116.05  3.000
 HPM  H18   C18  N19   115.42  3.000
 HPM  H18   C18  N17   117.04  3.000
 HPM  N19   C18  N17   127.54  3.000
 HPM  C20   N19  C18   117.58  3.000
 HPM  N21   C20  N19   118.65  3.000
 HPM  N21   C20  C14   120.08  3.000
 HPM  N19   C20  C14   121.27  3.000
 HPM  H21   N21  C22   115.03  3.000
 HPM  H21   N21  C20   117.39  3.000
 HPM  C22   N21  C20   126.66  3.000
 HPM  C27   C22  C23   115.38  3.000
 HPM  C27   C22  N21   124.97  3.000
 HPM  C23   C22  N21   119.57  3.000
 HPM  H23   C23  N24   116.92  3.000
 HPM  H23   C23  C22   120.45  3.000
 HPM  N24   C23  C22   122.63  3.000
 HPM  C25   N24  C23   116.86  3.000
 HPM  N28   C25  N26   120.51  3.000
 HPM  N28   C25  N24   113.75  3.000
 HPM  N26   C25  N24   125.73  3.000
 HPM  C27   N26  C25   117.21  3.000
 HPM  H27   C27  N26   116.55  3.000
 HPM  H27   C27  C22   121.27  3.000
 HPM  N26   C27  C22   122.17  3.000
 HPM  H28   N28  C29   117.67  3.000
 HPM  H28   N28  C25   112.97  3.000
 HPM  C29   N28  C25   129.14  3.000
 HPM  O36   C29  C30   121.51  3.000
 HPM  O36   C29  N28   124.08  3.000
 HPM  C30   C29  N28   114.40  3.000
 HPM  C35   C30  C31   119.30  3.000
 HPM  C35   C30  C29   122.87  3.000
 HPM  C31   C30  C29   117.79  3.000
 HPM  H31   C31  C32   119.80  3.000
 HPM  H31   C31  C30   119.86  3.000
 HPM  C32   C31  C30   120.33  3.000
 HPM  H32   C32  C33   120.12  3.000
 HPM  H32   C32  C31   119.77  3.000
 HPM  C33   C32  C31   120.11  3.000
 HPM  H33   C33  C34   120.08  3.000
 HPM  H33   C33  C32   120.06  3.000
 HPM  C34   C33  C32   119.87  3.000
 HPM  H34   C34  C35   119.62  3.000
 HPM  H34   C34  C33   120.24  3.000
 HPM  C35   C34  C33   120.13  3.000
 HPM  H35   C35  C34   118.54  3.000
 HPM  H35   C35  C30   121.19  3.000
 HPM  C34   C35  C30   120.25  3.000
 HPM  C38   O37  C12   118.20  3.000
 HPM  H383  C38  H382  108.94  3.000
 HPM  H383  C38  H381  108.98  3.000
 HPM  H382  C38  H381  108.89  3.000
 HPM  H383  C38  O37   111.72  3.000
 HPM  H382  C38  O37   106.45  3.000
 HPM  H381  C38  O37   111.76  3.000
 HPM  H39   O39  C8    103.61  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
 HPM  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 HPM  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 HPM  CONST_03  N17   C15  C16  C11   180.00   0.0  0
 HPM  CONST_04  C15   C16  C11  C12     0.00   0.0  0
 HPM  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 HPM  CONST_06  C20   C14  C13  C12   180.00   0.0  0
 HPM  CONST_07  C16   C11  C12  C13     0.00   0.0  0
 HPM  CONST_08  C16   C15  C14  C13     0.00   0.0  0
 HPM  CONST_09  N17   C15  C14  C13   180.00   0.0  0
 HPM  CONST_10  N19   C20  C14  C13   180.00   0.0  0
 HPM  CONST_11  C18   N17  C15  C14     0.00   0.0  0
 HPM  CONST_12  C18   N19  C20  C14     0.00   0.0  0
 HPM  CONST_13  N19   C20  C14  C15     0.00   0.0  0
 HPM  CONST_14  N19   C18  N17  C15     0.00   0.0  0
 HPM  CONST_15  C20   C14  C15  C16   180.00   0.0  0
 HPM  CONST_16  C18   N17  C15  C16   180.00   0.0  0
 HPM  CONST_17  C20   C14  C15  N17     0.00   0.0  0
 HPM  CONST_18  C20   N19  C18  N17     0.00   0.0  0
 HPM  CONST_19  C25   N24  C23  C22     0.00   0.0  0
 HPM  CONST_20  C25   N26  C27  C22     0.00   0.0  0
 HPM  CONST_21  N26   C27  C22  C23     0.00   0.0  0
 HPM  CONST_22  N26   C25  N24  C23     0.00   0.0  0
 HPM  CONST_23  C27   C22  C23  N24     0.00   0.0  0
 HPM  CONST_24  C27   N26  C25  N24     0.00   0.0  0
 HPM  CONST_25  C33   C32  C31  C30     0.00   0.0  0
 HPM  CONST_26  C33   C34  C35  C30     0.00   0.0  0
 HPM  CONST_27  C34   C35  C30  C31     0.00   0.0  0
 HPM  CONST_28  C34   C33  C32  C31     0.00   0.0  0
 HPM  CONST_29  C35   C30  C31  C32     0.00   0.0  0
 HPM  CONST_30  C35   C34  C33  C32     0.00   0.0  0
 HPM  CONST_31  C13   C12  C11  O10   180.00   0.0  0
 HPM  CONST_32  C15   C16  C11  O10   180.00   0.0  0
 HPM  CONST_33  N21   C20  C14  C13     0.00   0.0  0
 HPM  CONST_34  O37   C12  C13  C14   180.00   0.0  0
 HPM  CONST_35  N21   C20  C14  C15   180.00   0.0  0
 HPM  CONST_36  O37   C12  C11  C16   180.00   0.0  0
 HPM  CONST_37  N21   C20  N19  C18   180.00   0.0  0
 HPM  CONST_38  N24   C23  C22  N21   180.00   0.0  0
 HPM  CONST_39  N26   C27  C22  N21   180.00   0.0  0
 HPM  CONST_40  N28   C25  N24  C23   180.00   0.0  0
 HPM  CONST_41  N28   C25  N26  C27   180.00   0.0  0
 HPM  CONST_42  C32   C31  C30  C29   180.00   0.0  0
 HPM  CONST_43  C34   C35  C30  C29   180.00   0.0  0
 HPM  CONST_44  H13   C13  C12  C11   180.00   0.0  0
 HPM  CONST_45  H16   C16  C11  C12   180.00   0.0  0
 HPM  CONST_46  H18   C18  N17  C15   180.00   0.0  0
 HPM  CONST_47  H27   C27  C22  C23   180.00   0.0  0
 HPM  CONST_48  H23   C23  N24  C25   180.00   0.0  0
 HPM  CONST_49  H32   C32  C31  C30   180.00   0.0  0
 HPM  CONST_50  H34   C34  C35  C30   180.00   0.0  0
 HPM  CONST_51  H35   C35  C30  C31   180.00   0.0  0
 HPM  CONST_52  H33   C33  C32  C31   180.00   0.0  0
 HPM  CONST_53  H31   C31  C32  C33   180.00   0.0  0
 HPM  CONST_54  C30   C29  N28  C25   180.00   0.0  0
 HPM  CONST_55  C29   N28  C25  N24   180.00   0.0  0
 HPM  CONST_56  C29   N28  C25  N26     0.00   0.0  0
 HPM  CONST_57  H28   N28  C25  N24     0.00   0.0  0
 HPM  CONST_58  O36   C29  N28  C25     0.00   0.0  0
 HPM  Var_01    C4    C3   C2   C1     53.46  30.0  1
 HPM  Var_02    C4    C5   N6   C1    -58.86  30.0  1
 HPM  Var_03    C5    N6   C1   C2     59.19  30.0  1
 HPM  Var_04    C5    C4   C3   C2    -53.00  30.0  1
 HPM  Var_05    N6    C1   C2   C3    -56.45  30.0  1
 HPM  Var_06    N6    C5   C4   C3     55.63  30.0  1
 HPM  Var_07    C22   N21  C20  C14   179.77  30.0  2
 HPM  Var_08    C23   C22  N21  C20   144.14  30.0  2
 HPM  Var_09    C8    C7   N6   C1    150.31  30.0  3
 HPM  Var_10    C12   C11  O10  C9   -179.31  30.0  2
 HPM  Var_11    C31   C30  C29  N28  -154.70  30.0  2
 HPM  Var_12    H9C1  C9   O10  C11   -60.81  30.0  1
 HPM  Var_13    H381  C38  O37  C12    62.11  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
 HPM  chir_01  C8  C7  C9  O39  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
 HPM  plan-1  N21  0.020
 HPM  plan-1  C22  0.020
 HPM  plan-1  C23  0.020
 HPM  plan-1  N24  0.020
 HPM  plan-1  C25  0.020
 HPM  plan-1  N26  0.020
 HPM  plan-1  C27  0.020
 HPM  plan-1  N28  0.020
 HPM  plan-1  H23  0.020
 HPM  plan-1  H27  0.020
 HPM  plan-2  C29  0.020
 HPM  plan-2  C30  0.020
 HPM  plan-2  C31  0.020
 HPM  plan-2  C32  0.020
 HPM  plan-2  C33  0.020
 HPM  plan-2  C34  0.020
 HPM  plan-2  C35  0.020
 HPM  plan-2  H31  0.020
 HPM  plan-2  H32  0.020
 HPM  plan-2  H33  0.020
 HPM  plan-2  H34  0.020
 HPM  plan-2  H35  0.020
 HPM  plan-3  O10  0.020
 HPM  plan-3  C11  0.020
 HPM  plan-3  C12  0.020
 HPM  plan-3  C13  0.020
 HPM  plan-3  C14  0.020
 HPM  plan-3  C15  0.020
 HPM  plan-3  C16  0.020
 HPM  plan-3  N17  0.020
 HPM  plan-3  C18  0.020
 HPM  plan-3  N19  0.020
 HPM  plan-3  C20  0.020
 HPM  plan-3  N21  0.020
 HPM  plan-3  O37  0.020
 HPM  plan-3  H13  0.020
 HPM  plan-3  H16  0.020
 HPM  plan-3  H18  0.020
 HPM  plan-4  C25  0.020
 HPM  plan-4  N28  0.020
 HPM  plan-4  C29  0.020
 HPM  plan-4  C30  0.020
 HPM  plan-4  O36  0.020
 HPM  plan-4  H28  0.020

