# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:06:34 2020
#   Inital geometry file: a 152 line input string
#   Ligand name: (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)C[C@H](O)COc1ccc(Nc2nccc(n2)c3cnn4nc(ccc34)N5CCOCC5)cc1
#
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
 PO5  PO5  (2S)-1-(dimethylamino)-3-(4-{[4-(6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino}phenoxy)propan-2-ol  ligand  66  36  .  2021-08-19  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_PO5
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
 PO5  N1    N  N     0  -0.240   -5.5109   1.2704   0.1236
 PO5  C4    C  CR16  0  -0.288   -4.6941  -1.2486  -0.1420
 PO5  C5    C  CR16  0  -0.333   -3.7557  -0.2734  -0.1575
 PO5  C6    C  CR56  0   0.606   -4.1730   1.0676  -0.0185
 PO5  C7    C  CR5   0  -0.242   -3.5942   2.3432  -0.0071
 PO5  C8    C  CR15  0  -0.091   -4.6888   3.2019   0.1467
 PO5  C10   C  CR6   0   0.269   -2.1910   2.6796  -0.1223
 PO5  C15   C  CR16  0  -0.403   -1.7531   4.0061  -0.2194
 PO5  C17   C  CR6   0   0.335    2.1915   0.8152  -0.2430
 PO5  C20   C  CR6   0   0.373    4.9804   0.4428  -0.2981
 PO5  C21   C  CR16  0  -0.345    4.3952   1.5732  -0.8672
 PO5  C22   C  CR16  0  -0.281    3.0243   1.7597  -0.8487
 PO5  C24   C  CH2   0  -0.175    6.9609  -0.7555   0.2308
 PO5  N2    N  N     0  -0.319   -6.4590   0.3463   0.1800
 PO5  C3    C  CR6   0   0.515   -6.0777  -0.8995   0.0313
 PO5  N9    N  N     0  -0.276   -5.8388   2.5502   0.2284
 PO5  N11   N  N     0  -0.517   -1.3241   1.6748  -0.1336
 PO5  C12   C  CR6   0   0.587   -0.0259   1.9735  -0.2355
 PO5  N13   N  N     0  -0.467    0.4869   3.1954  -0.3406
 PO5  C14   C  CR16  0  -0.010   -0.3927   4.1918  -0.3298
 PO5  N16   N  NH1   0  -0.767    0.7967   0.8922  -0.2168
 PO5  C18   C  CR16  0  -0.330    2.7822  -0.3087   0.3285
 PO5  C19   C  CR16  0  -0.371    4.1558  -0.5027   0.3035
 PO5  O23   O  O2    0  -0.477    6.3245   0.3462  -0.3828
 PO5  C25   C  CH1   0  -0.019    8.4519  -0.6656  -0.0545
 PO5  O26   O  OH1   0  -0.658    9.0138   0.5246   0.4399
 PO5  C27   C  CH2   0  -0.310    9.1285  -1.9149   0.5063
 PO5  N28   N  NT    0  -0.402   10.5698  -1.9007   0.3802
 PO5  C29   C  CH3   0  -0.520   11.1720  -2.9249   1.2065
 PO5  C30   C  CH3   0  -0.530   11.0071  -2.0257  -0.9937
 PO5  N31   N  NT    0  -0.514   -7.0563  -1.8520   0.0119
 PO5  C32   C  CH2   0  -0.323   -6.7626  -3.2261   0.3966
 PO5  C33   C  CH2   0  -0.185   -7.8225  -4.1617  -0.1530
 PO5  O34   O  O2    0  -0.480   -9.1174  -3.7768   0.2393
 PO5  C35   C  CH2   0  -0.193   -9.3998  -2.4788  -0.2290
 PO5  C36   C  CH2   0  -0.319   -8.4231  -1.4514   0.3096
 PO5  H4    H  HCR6  0   0.294   -4.3919  -2.2751  -0.2732
 PO5  H5    H  HCR6  0   0.292   -2.7075  -0.4950  -0.2840
 PO5  H8    H  HCR5  0   0.275   -4.6856   4.2795   0.2090
 PO5  H15   H  HCR6  0   0.265   -2.4341   4.8439  -0.2189
 PO5  H21   H  HCR6  0   0.261    5.0249   2.3161  -1.3415
 PO5  H22   H  HCR6  0   0.272    2.6099   2.6445  -1.3046
 PO5  H24   H  HCH2  0   0.221    6.7804  -0.7522   1.3138
 PO5  H24A  H  HCH2  0   0.223    6.5737  -1.7008  -0.1678
 PO5  H14   H  HCR6  0   0.270    0.0167   5.1924  -0.4163
 PO5  HN16  H  HNH1  0   0.405    0.3154   0.0259  -0.0297
 PO5  H18   H  HCR6  0   0.269    2.1613  -1.0571   0.8071
 PO5  H19   H  HCR6  0   0.279    4.5535  -1.3957   0.7650
 PO5  H25   H  HCH1  0   0.234    8.5776  -0.6337  -1.1420
 PO5  HO26  H  HOH1  0   0.444    9.2560   0.3913   1.3622
 PO5  H27   H  HCH2  0   0.236    8.8870  -1.9865   1.5737
 PO5  H27A  H  HCH2  0   0.207    8.6769  -2.8025   0.0296
 PO5  H29   H  HCH3  0   0.192   10.8772  -3.9469   0.9211
 PO5  H29A  H  HCH3  0   0.233   12.2592  -2.8641   1.1402
 PO5  H29B  H  HCH3  0   0.233   10.8938  -2.7782   2.2512
 PO5  H30   H  HCH3  0   0.238   10.6245  -1.2077  -1.6039
 PO5  H30A  H  HCH3  0   0.236   12.0960  -1.9819  -1.0409
 PO5  H30B  H  HCH3  0   0.192   10.6896  -2.9713  -1.4620
 PO5  H32   H  HCH2  0   0.268   -5.8073  -3.5498  -0.0088
 PO5  H32A  H  HCH2  0   0.241   -6.7080  -3.3170   1.4888
 PO5  H33   H  HCH2  0   0.211   -7.7443  -4.1938  -1.2487
 PO5  H33A  H  HCH2  0   0.249   -7.6430  -5.1679   0.2274
 PO5  H35   H  HCH2  0   0.210   -9.3822  -2.4549  -1.3277
 PO5  H35A  H  HCH2  0   0.247  -10.4081  -2.2205   0.0960
 PO5  H36   H  HCH2  0   0.237   -8.5597  -1.3239   1.3917
 PO5  H36A  H  HCH2  0   0.269   -8.6385  -0.4935  -0.1592

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
 PO5  N9   N1    aromatic  1.325  0.020  1.325
 PO5  C6   N1    aromatic  1.361  0.020  1.361
 PO5  N1   N2    aromatic  1.325  0.020  1.325
 PO5  C5   C4    aromatic  1.353  0.020  1.353
 PO5  C4   C3    aromatic  1.437  0.020  1.437
 PO5  C4   H4    single    0.930  0.020  1.080
 PO5  C6   C5    aromatic  1.411  0.020  1.411
 PO5  C5   H5    single    0.930  0.020  1.080
 PO5  C7   C6    aromatic  1.401  0.020  1.401
 PO5  C10  C7    single    1.448  0.020  1.448
 PO5  C8   C7    aromatic  1.400  0.020  1.400
 PO5  C8   N9    aromatic  1.324  0.020  1.324
 PO5  C8   H8    single    0.930  0.020  1.080
 PO5  C15  C10   aromatic  1.400  0.020  1.400
 PO5  C10  N11   aromatic  1.327  0.020  1.327
 PO5  C14  C15   aromatic  1.377  0.020  1.377
 PO5  C15  H15   single    0.930  0.020  1.080
 PO5  N16  C17   single    1.397  0.020  1.397
 PO5  C17  C22   aromatic  1.397  0.020  1.397
 PO5  C17  C18   aromatic  1.392  0.020  1.392
 PO5  C21  C20   aromatic  1.394  0.020  1.394
 PO5  C19  C20   aromatic  1.391  0.020  1.391
 PO5  C20  O23   single    1.350  0.020  1.350
 PO5  C22  C21   aromatic  1.384  0.020  1.384
 PO5  C21  H21   single    0.930  0.020  1.080
 PO5  C22  H22   single    0.930  0.020  1.080
 PO5  C24  O23   single    1.413  0.020  1.413
 PO5  C24  C25   single    1.521  0.020  1.521
 PO5  C24  H24   single    0.970  0.020  1.090
 PO5  C24  H24A  single    0.970  0.020  1.090
 PO5  N2   C3    aromatic  1.311  0.020  1.311
 PO5  C3   N31   single    1.366  0.020  1.366
 PO5  C12  N11   aromatic  1.336  0.020  1.336
 PO5  N13  C12   aromatic  1.329  0.020  1.329
 PO5  C12  N16   single    1.359  0.020  1.359
 PO5  C14  N13   aromatic  1.329  0.020  1.329
 PO5  C14  H14   single    0.930  0.020  1.080
 PO5  N16  HN16  single    0.860  0.020  1.020
 PO5  C18  C19   aromatic  1.387  0.020  1.387
 PO5  C18  H18   single    0.930  0.020  1.080
 PO5  C19  H19   single    0.930  0.020  1.080
 PO5  O26  C25   single    1.406  0.020  1.406
 PO5  C25  C27   single    1.527  0.020  1.527
 PO5  C25  H25   single    0.970  0.020  1.090
 PO5  O26  HO26  single    0.850  0.020  0.980
 PO5  C27  N28   single    1.447  0.020  1.447
 PO5  C27  H27   single    0.970  0.020  1.090
 PO5  C27  H27A  single    0.970  0.020  1.090
 PO5  N28  C30   single    1.447  0.020  1.447
 PO5  N28  C29   single    1.447  0.020  1.447
 PO5  C29  H29   single    0.970  0.020  1.090
 PO5  C29  H29A  single    0.970  0.020  1.090
 PO5  C29  H29B  single    0.970  0.020  1.090
 PO5  C30  H30   single    0.970  0.020  1.090
 PO5  C30  H30A  single    0.970  0.020  1.090
 PO5  C30  H30B  single    0.970  0.020  1.090
 PO5  N31  C36   single    1.455  0.020  1.455
 PO5  N31  C32   single    1.457  0.020  1.457
 PO5  C32  C33   single    1.517  0.020  1.517
 PO5  C32  H32   single    0.970  0.020  1.090
 PO5  C32  H32A  single    0.970  0.020  1.090
 PO5  C33  O34   single    1.407  0.020  1.407
 PO5  C33  H33   single    0.970  0.020  1.090
 PO5  C33  H33A  single    0.970  0.020  1.090
 PO5  C35  O34   single    1.408  0.020  1.408
 PO5  C36  C35   single    1.516  0.020  1.516
 PO5  C35  H35   single    0.970  0.020  1.090
 PO5  C35  H35A  single    0.970  0.020  1.090
 PO5  C36  H36   single    0.970  0.020  1.090
 PO5  C36  H36A  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
 PO5  N9    N1   N2    119.54  3.000
 PO5  N2    N1   C6    127.15  3.000
 PO5  N9    N1   C6    113.30  3.000
 PO5  H4    C4   C3    121.05  3.000
 PO5  H4    C4   C5    119.36  3.000
 PO5  C3    C4   C5    119.58  3.000
 PO5  H5    C5   C6    119.61  3.000
 PO5  H5    C5   C4    121.80  3.000
 PO5  C6    C5   C4    118.59  3.000
 PO5  C7    C6   C5    138.07  3.000
 PO5  C7    C6   N1    105.64  3.000
 PO5  C5    C6   N1    116.28  3.000
 PO5  C10   C7   C8    128.62  3.000
 PO5  C8    C7   C6    103.68  3.000
 PO5  C10   C7   C6    127.70  3.000
 PO5  H8    C8   N9    119.36  3.000
 PO5  H8    C8   C7    128.06  3.000
 PO5  N9    C8   C7    112.58  3.000
 PO5  N11   C10  C15   120.83  3.000
 PO5  N11   C10  C7    117.25  3.000
 PO5  C15   C10  C7    121.93  3.000
 PO5  H15   C15  C14   121.22  3.000
 PO5  H15   C15  C10   122.54  3.000
 PO5  C14   C15  C10   116.24  3.000
 PO5  C18   C17  N16   117.41  3.000
 PO5  C18   C17  C22   118.08  3.000
 PO5  N16   C17  C22   124.46  3.000
 PO5  O23   C20  C19   124.65  3.000
 PO5  O23   C20  C21   116.76  3.000
 PO5  C19   C20  C21   118.60  3.000
 PO5  H21   C21  C22   119.30  3.000
 PO5  H21   C21  C20   119.39  3.000
 PO5  C22   C21  C20   121.31  3.000
 PO5  H22   C22  C21   119.06  3.000
 PO5  H22   C22  C17   120.59  3.000
 PO5  C21   C22  C17   120.34  3.000
 PO5  H24A  C24  H24   107.65  3.000
 PO5  H24A  C24  C25   109.21  3.000
 PO5  H24   C24  C25   110.25  3.000
 PO5  H24A  C24  O23   110.82  3.000
 PO5  H24   C24  O23   110.61  3.000
 PO5  C25   C24  O23   108.31  3.000
 PO5  C3    N2   N1    116.72  3.000
 PO5  N31   C3   N2    117.12  3.000
 PO5  N31   C3   C4    121.24  3.000
 PO5  N2    C3   C4    121.62  3.000
 PO5  C8    N9   N1    104.80  3.000
 PO5  C12   N11  C10   117.78  3.000
 PO5  N16   C12  N13   119.94  3.000
 PO5  N16   C12  N11   114.16  3.000
 PO5  N13   C12  N11   125.90  3.000
 PO5  C14   N13  C12   115.67  3.000
 PO5  H14   C14  N13   116.18  3.000
 PO5  H14   C14  C15   120.24  3.000
 PO5  N13   C14  C15   123.58  3.000
 PO5  HN16  N16  C12   113.40  3.000
 PO5  HN16  N16  C17   115.63  3.000
 PO5  C12   N16  C17   130.39  3.000
 PO5  H18   C18  C19   118.60  3.000
 PO5  H18   C18  C17   119.71  3.000
 PO5  C19   C18  C17   121.70  3.000
 PO5  H19   C19  C18   118.16  3.000
 PO5  H19   C19  C20   121.86  3.000
 PO5  C18   C19  C20   119.97  3.000
 PO5  C24   O23  C20   118.49  3.000
 PO5  H25   C25  C27   109.73  3.000
 PO5  H25   C25  O26   106.18  3.000
 PO5  C27   C25  O26   112.72  3.000
 PO5  H25   C25  C24   107.49  3.000
 PO5  C27   C25  C24   108.48  3.000
 PO5  O26   C25  C24   112.08  3.000
 PO5  HO26  O26  C25   108.67  3.000
 PO5  H27A  C27  H27   106.12  3.000
 PO5  H27A  C27  N28   112.19  3.000
 PO5  H27   C27  N28   107.75  3.000
 PO5  H27A  C27  C25   108.53  3.000
 PO5  H27   C27  C25   108.25  3.000
 PO5  N28   C27  C25   113.65  3.000
 PO5  C30   N28  C29   110.80  3.000
 PO5  C29   N28  C27   110.96  3.000
 PO5  C30   N28  C27   112.52  3.000
 PO5  H29B  C29  H29A  107.75  3.000
 PO5  H29B  C29  H29   107.74  3.000
 PO5  H29A  C29  H29   107.62  3.000
 PO5  H29B  C29  N28   110.22  3.000
 PO5  H29A  C29  N28   109.91  3.000
 PO5  H29   C29  N28   113.42  3.000
 PO5  H30B  C30  H30A  107.68  3.000
 PO5  H30B  C30  H30   107.76  3.000
 PO5  H30A  C30  H30   107.22  3.000
 PO5  H30B  C30  N28   112.98  3.000
 PO5  H30A  C30  N28   109.83  3.000
 PO5  H30   C30  N28   111.13  3.000
 PO5  C36   N31  C32   113.27  3.000
 PO5  C32   N31  C3    120.64  3.000
 PO5  C36   N31  C3    118.56  3.000
 PO5  H32A  C32  H32   107.62  3.000
 PO5  H32A  C32  C33   110.14  3.000
 PO5  H32   C32  C33   107.18  3.000
 PO5  H32A  C32  N31   110.54  3.000
 PO5  H32   C32  N31   111.07  3.000
 PO5  C33   C32  N31   110.20  3.000
 PO5  H33A  C33  H33   108.01  3.000
 PO5  H33A  C33  O34   107.86  3.000
 PO5  H33   C33  O34   110.58  3.000
 PO5  H33A  C33  C32   109.13  3.000
 PO5  H33   C33  C32   109.24  3.000
 PO5  O34   C33  C32   111.92  3.000
 PO5  C35   O34  C33   110.12  3.000
 PO5  H35A  C35  H35   107.92  3.000
 PO5  H35A  C35  C36   109.22  3.000
 PO5  H35   C35  C36   109.27  3.000
 PO5  H35A  C35  O34   107.73  3.000
 PO5  H35   C35  O34   110.44  3.000
 PO5  C36   C35  O34   112.15  3.000
 PO5  H36A  C36  H36   107.32  3.000
 PO5  H36A  C36  C35   108.42  3.000
 PO5  H36   C36  C35   110.40  3.000
 PO5  H36A  C36  N31   109.89  3.000
 PO5  H36   C36  N31   110.51  3.000
 PO5  C35   C36  N31   110.23  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
 PO5  CONST_01  C7   C8   N9   N1      0.00   0.0  0
 PO5  CONST_02  C4   C5   C6   N1      0.00   0.0  0
 PO5  CONST_03  C10  C7   C6   N1    180.00   0.0  0
 PO5  CONST_04  C8   C7   C6   N1      0.00   0.0  0
 PO5  CONST_05  C4   C3   N2   N1      0.00   0.0  0
 PO5  CONST_06  C7   C6   C5   C4    180.00   0.0  0
 PO5  CONST_07  N2   C3   C4   C5      0.00   0.0  0
 PO5  CONST_08  N9   N1   C6   C5    180.00   0.0  0
 PO5  CONST_09  N2   N1   C6   C5      0.00   0.0  0
 PO5  CONST_10  C10  C7   C6   C5      0.00   0.0  0
 PO5  CONST_11  C8   C7   C6   C5    180.00   0.0  0
 PO5  CONST_12  C8   N9   N1   C6      0.00   0.0  0
 PO5  CONST_13  C3   N2   N1   C6      0.00   0.0  0
 PO5  CONST_14  C3   C4   C5   C6      0.00   0.0  0
 PO5  CONST_15  C15  C10  C7   C6    180.00   0.0  0
 PO5  CONST_16  N11  C10  C7   C6      0.00   0.0  0
 PO5  CONST_17  N9   C8   C7   C6      0.00   0.0  0
 PO5  CONST_18  N9   N1   C6   C7      0.00   0.0  0
 PO5  CONST_19  N2   N1   C6   C7    180.00   0.0  0
 PO5  CONST_20  C14  C15  C10  C7    180.00   0.0  0
 PO5  CONST_21  C12  N11  C10  C7    180.00   0.0  0
 PO5  CONST_22  C15  C10  C7   C8      0.00   0.0  0
 PO5  CONST_23  N11  C10  C7   C8    180.00   0.0  0
 PO5  CONST_24  N2   N1   N9   C8    180.00   0.0  0
 PO5  CONST_25  N9   C8   C7   C10   180.00   0.0  0
 PO5  CONST_26  N13  C14  C15  C10     0.00   0.0  0
 PO5  CONST_27  N13  C12  N11  C10     0.00   0.0  0
 PO5  CONST_28  C12  N11  C10  C15     0.00   0.0  0
 PO5  CONST_29  C12  N13  C14  C15     0.00   0.0  0
 PO5  CONST_30  C20  C21  C22  C17     0.00   0.0  0
 PO5  CONST_31  C20  C19  C18  C17     0.00   0.0  0
 PO5  CONST_32  C18  C19  C20  C21     0.00   0.0  0
 PO5  CONST_33  C18  C17  C22  C21     0.00   0.0  0
 PO5  CONST_34  C19  C18  C17  C22     0.00   0.0  0
 PO5  CONST_35  C19  C20  C21  C22     0.00   0.0  0
 PO5  CONST_36  N9   N1   N2   C3    180.00   0.0  0
 PO5  CONST_37  C14  C15  C10  N11     0.00   0.0  0
 PO5  CONST_38  C14  N13  C12  N11     0.00   0.0  0
 PO5  CONST_39  N31  C3   N2   N1    180.00   0.0  0
 PO5  CONST_40  N31  C3   C4   C5    180.00   0.0  0
 PO5  CONST_41  N16  C12  N11  C10   180.00   0.0  0
 PO5  CONST_42  N16  C17  C22  C21   180.00   0.0  0
 PO5  CONST_43  O23  C20  C21  C22   180.00   0.0  0
 PO5  CONST_44  N16  C12  N13  C14   180.00   0.0  0
 PO5  CONST_45  C19  C18  C17  N16   180.00   0.0  0
 PO5  CONST_46  O23  C20  C19  C18   180.00   0.0  0
 PO5  CONST_47  H8   C8   N9   N1    180.00   0.0  0
 PO5  CONST_48  H5   C5   C6   N1    180.00   0.0  0
 PO5  CONST_49  H4   C4   C5   C6    180.00   0.0  0
 PO5  CONST_50  H15  C15  C10  C7      0.00   0.0  0
 PO5  CONST_51  H14  C14  C15  C10   180.00   0.0  0
 PO5  CONST_52  H21  C21  C22  C17   180.00   0.0  0
 PO5  CONST_53  H19  C19  C18  C17   180.00   0.0  0
 PO5  CONST_54  H22  C22  C21  C20   180.00   0.0  0
 PO5  CONST_55  H18  C18  C19  C20   180.00   0.0  0
 PO5  Var_01    C36  N31  C3   C4    174.68  30.0  2
 PO5  Var_02    C35  C36  N31  C3    159.86  30.0  1
 PO5  Var_03    C33  C32  N31  C3   -160.26  30.0  1
 PO5  Var_04    O34  C35  C36  N31    54.52  30.0  1
 PO5  Var_05    O34  C33  C32  N31   -55.03  30.0  1
 PO5  Var_06    C36  C35  O34  C33   -59.75  30.0  1
 PO5  Var_07    N11  C12  N16  C17  -176.93  30.0  1
 PO5  Var_08    C12  N16  C17  C22   -28.92  30.0  1
 PO5  Var_09    C19  C20  O23  C24    -3.07  30.0  1
 PO5  Var_10    C25  C24  O23  C20   177.67  30.0  2
 PO5  Var_11    C30  N28  C27  C25   -69.40  30.0  3
 PO5  Var_12    H30  C30  N28  C27    59.94  30.0  3
 PO5  Var_13    H29  C29  N28  C27    62.53  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
 PO5  chir_01  C25  C24  O26  C27  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
 PO5  plan-1  C7   0.020
 PO5  plan-1  C10  0.020
 PO5  plan-1  C15  0.020
 PO5  plan-1  N11  0.020
 PO5  plan-1  C12  0.020
 PO5  plan-1  N13  0.020
 PO5  plan-1  C14  0.020
 PO5  plan-1  N16  0.020
 PO5  plan-1  H15  0.020
 PO5  plan-1  H14  0.020
 PO5  plan-2  C17  0.020
 PO5  plan-2  C20  0.020
 PO5  plan-2  C21  0.020
 PO5  plan-2  C22  0.020
 PO5  plan-2  N16  0.020
 PO5  plan-2  C18  0.020
 PO5  plan-2  C19  0.020
 PO5  plan-2  O23  0.020
 PO5  plan-2  H21  0.020
 PO5  plan-2  H22  0.020
 PO5  plan-2  H18  0.020
 PO5  plan-2  H19  0.020
 PO5  plan-3  N1   0.020
 PO5  plan-3  C4   0.020
 PO5  plan-3  C5   0.020
 PO5  plan-3  C6   0.020
 PO5  plan-3  C7   0.020
 PO5  plan-3  C8   0.020
 PO5  plan-3  C10  0.020
 PO5  plan-3  N2   0.020
 PO5  plan-3  C3   0.020
 PO5  plan-3  N9   0.020
 PO5  plan-3  N31  0.020
 PO5  plan-3  H4   0.020
 PO5  plan-3  H5   0.020
 PO5  plan-3  H8   0.020

