# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:05:41 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: [5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1C(=O)c2cccc(OC[C@@H](O)CO)c2)c3ccc(F)cc3
#
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
 PQB  PQB  '[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl](3-{[(2S)-2,3-dihydroxypropyl]oxy}phenyl)methanone'  ligand  45  27  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PQB
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
 PQB  N1    N  NH2   0  -0.840    2.8503   2.0044  -0.2880
 PQB  C2    C  CR5   0   0.625    2.5118   0.7081  -0.1843
 PQB  C3    C  CR5   0  -0.315    1.2540   0.0941  -0.3080
 PQB  C4    C  CR15  0  -0.064    1.5313  -1.2843  -0.1128
 PQB  N5    N  N     0  -0.283    2.7952  -1.5104   0.0944
 PQB  N6    N  NR5   0  -0.458    3.3944  -0.2871   0.0306
 PQB  C7    C  CR6   0   0.299    4.7883  -0.1783   0.2190
 PQB  C8    C  CR16  0  -0.276    5.5678   0.4957  -0.7129
 PQB  C9    C  CR16  0  -0.406    6.9368   0.6057  -0.5214
 PQB  C10   C  CR6   0   0.536    7.5001   0.0153   0.5926
 PQB  F11   F  F     0  -0.309    8.8233   0.1140   0.7784
 PQB  C12   C  CR16  0  -0.409    6.7446  -0.6762   1.5215
 PQB  C13   C  CR16  0  -0.254    5.3753  -0.7651   1.3338
 PQB  C14   C  C     0   0.344    0.0103   0.7909  -0.5029
 PQB  O15   O  O     0  -0.442   -0.0643   2.0139  -0.4341
 PQB  C16   C  CR6   0   0.001   -1.2194  -0.0083  -0.7819
 PQB  C17   C  CR16  0  -0.313   -1.1991  -1.0887  -1.6645
 PQB  C18   C  CR16  0  -0.229   -2.3771  -1.7627  -1.9362
 PQB  C19   C  CR16  0  -0.380   -3.5718  -1.3943  -1.3306
 PQB  C20   C  CR6   0   0.408   -3.5910  -0.3153  -0.4481
 PQB  O21   O  O2    0  -0.471   -4.6902   0.1206   0.1942
 PQB  C22   C  CH2   0  -0.200   -5.9191  -0.5385  -0.0387
 PQB  C23   C  CH1   0  -0.041   -6.9829   0.1301   0.8172
 PQB  O25   O  OH1   0  -0.654   -7.0949   1.5058   0.5501
 PQB  C26   C  CH2   0  -0.162   -8.3005  -0.6101   0.6459
 PQB  O27   O  OH1   0  -0.667   -9.2467  -0.0652   1.5315
 PQB  C28   C  CR16  0  -0.389   -2.4128   0.3846  -0.1921
 PQB  HN11  H  HNH2  0   0.408    3.7237   2.3181   0.1050
 PQB  HN12  H  HNH2  0   0.410    2.0887   2.6597  -0.2205
 PQB  H4    H  HCR5  0   0.277    0.8294  -2.1041  -0.0999
 PQB  H8    H  HCR6  0   0.295    5.1183   0.9275  -1.5972
 PQB  H9    H  HCR6  0   0.291    7.5527   1.1305  -1.2392
 PQB  H12   H  HCR6  0   0.291    7.2139  -1.1292   2.3843
 PQB  H13   H  HCR6  0   0.285    4.7658  -1.2921   2.0553
 PQB  H17   H  HCR6  0   0.269   -0.2835  -1.3807  -2.1608
 PQB  H18   H  HCR6  0   0.267   -2.3744  -2.5912  -2.6319
 PQB  H19   H  HCR6  0   0.286   -4.4684  -1.9540  -1.5600
 PQB  H221  H  HCH2  0   0.228   -6.1927  -0.4788  -1.1005
 PQB  H222  H  HCH2  0   0.233   -5.8458  -1.5991   0.2263
 PQB  H23   H  HCH1  0   0.240   -6.6775   0.0540   1.8664
 PQB  H25   H  HOH1  0   0.445   -7.4110   1.6225  -0.3528
 PQB  H261  H  HCH2  0   0.198   -8.6278  -0.5250  -0.4011
 PQB  H262  H  HCH2  0   0.203   -8.1321  -1.6776   0.8385
 PQB  H27   H  HOH1  0   0.457  -10.0813  -0.5206   1.3906
 PQB  H28   H  HCR6  0   0.266   -2.4357   1.2291   0.4858

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
 PQB  N1   C2    single    1.344  0.020  1.344
 PQB  N1   HN11  single    0.890  0.020  1.040
 PQB  N1   HN12  single    0.890  0.020  1.040
 PQB  C2   C3    aromatic  1.405  0.020  1.405
 PQB  C2   N6    aromatic  1.348  0.020  1.348
 PQB  C3   C4    aromatic  1.420  0.020  1.420
 PQB  C3   C14   single    1.439  0.020  1.439
 PQB  C4   N5    aromatic  1.301  0.020  1.301
 PQB  C4   H4    single    0.930  0.020  1.080
 PQB  N5   N6    aromatic  1.364  0.020  1.364
 PQB  N6   C7    single    1.411  0.020  1.411
 PQB  C7   C8    aromatic  1.389  0.020  1.389
 PQB  C7   C13   aromatic  1.390  0.020  1.390
 PQB  C8   C9    aromatic  1.387  0.020  1.387
 PQB  C8   H8    single    0.930  0.020  1.080
 PQB  C9   C10   aromatic  1.381  0.020  1.381
 PQB  C9   H9    single    0.930  0.020  1.080
 PQB  C10  F11   single    1.340  0.020  1.340
 PQB  C10  C12   aromatic  1.383  0.020  1.383
 PQB  C12  C13   aromatic  1.385  0.020  1.385
 PQB  C12  H12   single    0.930  0.020  1.080
 PQB  C13  H13   single    0.930  0.020  1.080
 PQB  C14  O15   double    1.227  0.020  1.227
 PQB  C14  C16   single    1.493  0.020  1.493
 PQB  C16  C17   aromatic  1.395  0.020  1.395
 PQB  C16  C28   aromatic  1.388  0.020  1.388
 PQB  C17  C18   aromatic  1.384  0.020  1.384
 PQB  C17  H17   single    0.930  0.020  1.080
 PQB  C18  C19   aromatic  1.389  0.020  1.389
 PQB  C18  H18   single    0.930  0.020  1.080
 PQB  C19  C20   aromatic  1.394  0.020  1.394
 PQB  C19  H19   single    0.930  0.020  1.080
 PQB  C20  O21   single    1.346  0.020  1.346
 PQB  C20  C28   aromatic  1.394  0.020  1.394
 PQB  O21  C22   single    1.414  0.020  1.414
 PQB  C22  C23   single    1.520  0.020  1.520
 PQB  C22  H221  single    0.970  0.020  1.090
 PQB  C22  H222  single    0.970  0.020  1.090
 PQB  C23  O25   single    1.406  0.020  1.406
 PQB  C23  C26   single    1.521  0.020  1.521
 PQB  C23  H23   single    0.970  0.020  1.090
 PQB  O25  H25   single    0.850  0.020  0.980
 PQB  C26  O27   single    1.406  0.020  1.406
 PQB  C26  H261  single    0.970  0.020  1.090
 PQB  C26  H262  single    0.970  0.020  1.090
 PQB  O27  H27   single    0.850  0.020  0.980
 PQB  C28  H28   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
 PQB  HN12  N1   HN11  115.26  3.000
 PQB  HN12  N1   C2    115.60  3.000
 PQB  HN11  N1   C2    119.24  3.000
 PQB  N6    C2   C3    106.12  3.000
 PQB  N6    C2   N1    124.04  3.000
 PQB  C3    C2   N1    129.81  3.000
 PQB  C14   C3   C4    131.13  3.000
 PQB  C14   C3   C2    125.03  3.000
 PQB  C4    C3   C2    103.73  3.000
 PQB  H4    C4   N5    119.87  3.000
 PQB  H4    C4   C3    127.74  3.000
 PQB  N5    C4   C3    112.37  3.000
 PQB  N6    N5   C4    105.29  3.000
 PQB  C7    N6   N5    119.81  3.000
 PQB  C7    N6   C2    127.70  3.000
 PQB  N5    N6   C2    112.47  3.000
 PQB  C13   C7   C8    120.39  3.000
 PQB  C13   C7   N6    119.46  3.000
 PQB  C8    C7   N6    120.14  3.000
 PQB  H8    C8   C9    119.43  3.000
 PQB  H8    C8   C7    120.58  3.000
 PQB  C9    C8   C7    119.98  3.000
 PQB  H9    C9   C10   120.70  3.000
 PQB  H9    C9   C8    120.60  3.000
 PQB  C10   C9   C8    118.70  3.000
 PQB  C12   C10  F11   118.90  3.000
 PQB  C12   C10  C9    122.20  3.000
 PQB  F11   C10  C9    118.90  3.000
 PQB  H12   C12  C13   120.68  3.000
 PQB  H12   C12  C10   120.55  3.000
 PQB  C13   C12  C10   118.77  3.000
 PQB  H13   C13  C12   119.87  3.000
 PQB  H13   C13  C7    120.18  3.000
 PQB  C12   C13  C7    119.95  3.000
 PQB  C16   C14  O15   119.60  3.000
 PQB  C16   C14  C3    118.56  3.000
 PQB  O15   C14  C3    121.84  3.000
 PQB  C28   C16  C17   120.03  3.000
 PQB  C28   C16  C14   118.51  3.000
 PQB  C17   C16  C14   121.39  3.000
 PQB  H17   C17  C18   119.92  3.000
 PQB  H17   C17  C16   120.77  3.000
 PQB  C18   C17  C16   119.27  3.000
 PQB  H18   C18  C19   119.05  3.000
 PQB  H18   C18  C17   119.81  3.000
 PQB  C19   C18  C17   121.15  3.000
 PQB  H19   C19  C20   121.56  3.000
 PQB  H19   C19  C18   118.90  3.000
 PQB  C20   C19  C18   119.54  3.000
 PQB  C28   C20  O21   116.11  3.000
 PQB  C28   C20  C19   119.55  3.000
 PQB  O21   C20  C19   124.34  3.000
 PQB  C22   O21  C20   118.71  3.000
 PQB  H222  C22  H221  107.65  3.000
 PQB  H222  C22  C23   109.65  3.000
 PQB  H221  C22  C23   110.25  3.000
 PQB  H222  C22  O21   110.69  3.000
 PQB  H221  C22  O21   110.52  3.000
 PQB  C23   C22  O21   108.09  3.000
 PQB  H23   C23  C26   108.40  3.000
 PQB  H23   C23  O25   105.79  3.000
 PQB  C26   C23  O25   112.69  3.000
 PQB  H23   C23  C22   108.28  3.000
 PQB  C26   C23  C22   109.19  3.000
 PQB  O25   C23  C22   112.28  3.000
 PQB  H25   O25  C23   108.82  3.000
 PQB  H262  C26  H261  106.73  3.000
 PQB  H262  C26  O27   111.69  3.000
 PQB  H261  C26  O27   111.67  3.000
 PQB  H262  C26  C23   108.70  3.000
 PQB  H261  C26  C23   109.10  3.000
 PQB  O27   C26  C23   108.87  3.000
 PQB  H27   O27  C26   107.96  3.000
 PQB  H28   C28  C20   119.24  3.000
 PQB  H28   C28  C16   120.32  3.000
 PQB  C20   C28  C16   120.43  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
 PQB  CONST_01  N5   C4   C3   C2     0.00   0.0  0
 PQB  CONST_02  C4   N5   N6   C2     0.00   0.0  0
 PQB  CONST_05  N5   N6   C2   C3     0.00   0.0  0
 PQB  CONST_06  C7   N6   C2   C3   180.00   0.0  0
 PQB  CONST_07  N6   N5   C4   C3     0.00   0.0  0
 PQB  CONST_08  N6   C2   C3   C4     0.00   0.0  0
 PQB  CONST_09  C7   N6   N5   C4   180.00   0.0  0
 PQB  CONST_12  C9   C8   C7   N6   180.00   0.0  0
 PQB  CONST_13  C12  C13  C7   N6   180.00   0.0  0
 PQB  CONST_14  C10  C9   C8   C7     0.00   0.0  0
 PQB  CONST_15  C10  C12  C13  C7     0.00   0.0  0
 PQB  CONST_16  C12  C13  C7   C8     0.00   0.0  0
 PQB  CONST_17  C12  C10  C9   C8     0.00   0.0  0
 PQB  CONST_18  C13  C7   C8   C9     0.00   0.0  0
 PQB  CONST_19  C13  C12  C10  C9     0.00   0.0  0
 PQB  CONST_20  C19  C18  C17  C16    0.00   0.0  0
 PQB  CONST_21  C19  C20  C28  C16    0.00   0.0  0
 PQB  CONST_22  C20  C28  C16  C17    0.00   0.0  0
 PQB  CONST_23  C20  C19  C18  C17    0.00   0.0  0
 PQB  CONST_24  C28  C16  C17  C18    0.00   0.0  0
 PQB  CONST_25  C28  C20  C19  C18    0.00   0.0  0
 PQB  CONST_26  C4   C3   C2   N1   180.00   0.0  0
 PQB  CONST_27  N5   N6   C2   N1   180.00   0.0  0
 PQB  CONST_28  C7   N6   C2   N1     0.00   0.0  0
 PQB  CONST_29  C14  C3   C4   N5   180.00   0.0  0
 PQB  CONST_30  C14  C3   C2   N6   180.00   0.0  0
 PQB  CONST_31  F11  C10  C9   C8   180.00   0.0  0
 PQB  CONST_32  C13  C12  C10  F11  180.00   0.0  0
 PQB  CONST_33  C18  C17  C16  C14  180.00   0.0  0
 PQB  CONST_34  C20  C28  C16  C14  180.00   0.0  0
 PQB  CONST_35  O21  C20  C28  C16  180.00   0.0  0
 PQB  CONST_36  O21  C20  C19  C18  180.00   0.0  0
 PQB  CONST_37  H4   C4   C3   C2   180.00   0.0  0
 PQB  CONST_38  H8   C8   C7   N6     0.00   0.0  0
 PQB  CONST_39  H13  C13  C7   N6     0.00   0.0  0
 PQB  CONST_40  H9   C9   C8   C7   180.00   0.0  0
 PQB  CONST_41  H12  C12  C13  C7   180.00   0.0  0
 PQB  CONST_42  H18  C18  C17  C16  180.00   0.0  0
 PQB  CONST_43  H28  C28  C16  C17  180.00   0.0  0
 PQB  CONST_44  H19  C19  C18  C17  180.00   0.0  0
 PQB  CONST_45  H17  C17  C18  C19  180.00   0.0  0
 PQB  Var_01    C16  C14  C3   C2   172.66  30.0  2
 PQB  Var_02    C17  C16  C14  C3   -42.72  30.0  2
 PQB  Var_03    C28  C20  O21  C22  179.18  30.0  3
 PQB  Var_04    C23  C22  O21  C20  179.11  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
 PQB  chir_01  C23  C22  O25  C26  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
 PQB  plan-1  N1    0.020
 PQB  plan-1  C2    0.020
 PQB  plan-1  C3    0.020
 PQB  plan-1  C4    0.020
 PQB  plan-1  N5    0.020
 PQB  plan-1  N6    0.020
 PQB  plan-1  C7    0.020
 PQB  plan-1  C14   0.020
 PQB  plan-1  H4    0.020
 PQB  plan-2  N6    0.020
 PQB  plan-2  C7    0.020
 PQB  plan-2  C8    0.020
 PQB  plan-2  C9    0.020
 PQB  plan-2  C10   0.020
 PQB  plan-2  F11   0.020
 PQB  plan-2  C12   0.020
 PQB  plan-2  C13   0.020
 PQB  plan-2  H8    0.020
 PQB  plan-2  H9    0.020
 PQB  plan-2  H12   0.020
 PQB  plan-2  H13   0.020
 PQB  plan-3  C14   0.020
 PQB  plan-3  C16   0.020
 PQB  plan-3  C17   0.020
 PQB  plan-3  C18   0.020
 PQB  plan-3  C19   0.020
 PQB  plan-3  C20   0.020
 PQB  plan-3  O21   0.020
 PQB  plan-3  C28   0.020
 PQB  plan-3  H17   0.020
 PQB  plan-3  H18   0.020
 PQB  plan-3  H19   0.020
 PQB  plan-3  H28   0.020
 PQB  plan-4  N1    0.020
 PQB  plan-4  C2    0.020
 PQB  plan-4  HN11  0.020
 PQB  plan-4  HN12  0.020
 PQB  plan-5  C3    0.020
 PQB  plan-5  C14   0.020
 PQB  plan-5  O15   0.020
 PQB  plan-5  C16   0.020

