# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 21:26:04 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)NCc1cc([nH]n1)c2sc(nc2N3CCC(O)CC3)c4ccccc4
#
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
 B47  B47  'methyl ({5-[4-(4-hydroxypiperidin-1-yl)-2-phenyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl}methyl)carbamate'  ligand  52  29  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B47
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
 B47  C1    C  CH3   0  -0.416   6.1364  -2.7896  -2.3715
 B47  O2    O  O2    0  -0.479   6.0326  -1.5836  -1.6226
 B47  C3    C  C     0   0.759   5.4007  -1.6532  -0.4476
 B47  O4    O  O     0  -0.523   4.9087  -2.6707  -0.0014
 B47  N5    N  NH1   0  -0.647   5.4048  -0.4591   0.1724
 B47  C6    C  CH2   0  -0.406   4.6859  -0.2296   1.4059
 B47  C7    C  CR5   0   0.255   3.2470   0.1241   1.1970
 B47  C8    C  CR15  0  -0.536   2.2052  -0.7067   0.7472
 B47  C9    C  CR5   0   0.454   1.0952   0.1147   0.7059
 B47  N10   N  NR15  0  -0.524   1.5224   1.3303   1.1112
 B47  N11   N  N     0  -0.269   2.8123   1.3540   1.4131
 B47  C13   C  CR5   0  -0.369  -0.2772  -0.1487   0.3508
 B47  S14   S  S2    0   0.249  -0.8731  -1.7488   0.1448
 B47  C15   C  CR5   0   0.041  -2.4592  -1.1101  -0.1321
 B47  N16   N  N     0  -0.400  -2.5143   0.1856  -0.0950
 B47  C17   C  CR5   0   0.580  -1.3058   0.7436   0.1702
 B47  N18   N  NT    0  -0.546  -1.1332   2.1284   0.2383
 B47  C19   C  CH2   0  -0.304  -2.2651   2.8592   0.7990
 B47  C20   C  CH2   0  -0.468  -1.8642   4.2963   1.0922
 B47  C21   C  CH1   0   0.068  -1.3578   4.9744  -0.1688
 B47  O22   O  OH1   0  -0.672  -0.9696   6.2906   0.1591
 B47  C23   C  CH2   0  -0.488  -0.2161   4.1616  -0.7670
 B47  C24   C  CH2   0  -0.327  -0.6484   2.7250  -1.0103
 B47  C25   C  CR6   0   0.088  -3.6098  -1.9715  -0.3913
 B47  C26   C  CR16  0  -0.284  -4.8449  -1.3909  -0.6899
 B47  C27   C  CR16  0  -0.236  -5.9503  -2.1881  -0.9355
 B47  C28   C  CR16  0  -0.257  -5.8414  -3.5727  -0.8875
 B47  C29   C  CR16  0  -0.236  -4.6168  -4.1564  -0.5905
 B47  C30   C  CR16  0  -0.320  -3.5084  -3.3625  -0.3430
 B47  H1    H  HCH3  0   0.234   6.6964  -3.5540  -1.8326
 B47  H1A   H  HCH3  0   0.234   5.1565  -3.1854  -2.6388
 B47  H1B   H  HCH3  0   0.248   6.6740  -2.5298  -3.2791
 B47  HN5   H  HNH1  0   0.402   5.7472   0.3457  -0.3276
 B47  H6    H  HCH2  0   0.266   4.7684  -1.1177   2.0314
 B47  H6A   H  HCH2  0   0.276   5.1818   0.5831   1.9355
 B47  H8    H  HCR5  0   0.268   2.2608  -1.7524   0.4927
 B47  H19   H  HCH2  0   0.217  -3.1263   2.8481   0.1166
 B47  H19A  H  HCH2  0   0.255  -2.5778   2.3657   1.7194
 B47  H20   H  HCH2  0   0.246  -2.7286   4.8325   1.4909
 B47  H20A  H  HCH2  0   0.228  -1.0825   4.3116   1.8586
 B47  H21   H  HCH1  0   0.192  -2.1818   4.9868  -0.9004
 B47  HO22  H  HOH1  0   0.448  -0.6715   6.7259  -0.6459
 B47  H23   H  HCH2  0   0.248   0.1100   4.6003  -1.7140
 B47  H23A  H  HCH2  0   0.225   0.6418   4.1809  -0.0858
 B47  H24   H  HCH2  0   0.261   0.1935   2.1394  -1.3813
 B47  H24A  H  HCH2  0   0.233  -1.4282   2.6919  -1.7855
 B47  H26   H  HCR6  0   0.263  -4.9343  -0.3137  -0.7299
 B47  H27   H  HCR6  0   0.264  -6.9009  -1.7267  -1.1683
 B47  H28   H  HCR6  0   0.265  -6.7061  -4.1937  -1.0811
 B47  H29   H  HCR6  0   0.267  -4.5226  -5.2332  -0.5487
 B47  H30   H  HCR6  0   0.257  -2.5658  -3.8426  -0.1059
 B47  HN10  H  HNR5  0   0.416   0.9369   2.1479   1.2189

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
 B47  C1   O2    single    1.423  0.020  1.423
 B47  C1   H1    single    0.970  0.020  1.090
 B47  C1   H1A   single    0.970  0.020  1.090
 B47  C1   H1B   single    0.970  0.020  1.090
 B47  O2   C3    single    1.336  0.020  1.336
 B47  C3   O4    double    1.215  0.020  1.215
 B47  C3   N5    single    1.345  0.020  1.345
 B47  N5   C6    single    1.446  0.020  1.446
 B47  N5   HN5   single    0.860  0.020  1.020
 B47  C6   C7    single    1.496  0.020  1.496
 B47  C6   H6    single    0.970  0.020  1.090
 B47  C6   H6A   single    0.970  0.020  1.090
 B47  C8   C7    aromatic  1.406  0.020  1.406
 B47  C7   N11   aromatic  1.322  0.020  1.322
 B47  C8   C9    aromatic  1.381  0.020  1.381
 B47  C8   H8    single    0.930  0.020  1.080
 B47  C13  C9    single    1.442  0.020  1.442
 B47  C9   N10   aromatic  1.351  0.020  1.351
 B47  N11  N10   aromatic  1.325  0.020  1.325
 B47  C17  C13   aromatic  1.374  0.020  1.374
 B47  C13  S14   aromatic  1.720  0.020  1.720
 B47  C15  S14   aromatic  1.732  0.020  1.732
 B47  N16  C15   aromatic  1.297  0.020  1.297
 B47  C15  C25   single    1.461  0.020  1.461
 B47  C17  N16   aromatic  1.357  0.020  1.357
 B47  N18  C17   single    1.397  0.020  1.397
 B47  C24  N18   single    1.466  0.020  1.466
 B47  N18  C19   single    1.459  0.020  1.459
 B47  C20  C19   single    1.521  0.020  1.521
 B47  C19  H19   single    0.970  0.020  1.090
 B47  C19  H19A  single    0.970  0.020  1.090
 B47  C21  C20   single    1.519  0.020  1.519
 B47  C20  H20   single    0.970  0.020  1.090
 B47  C20  H20A  single    0.970  0.020  1.090
 B47  O22  C21   single    1.411  0.020  1.411
 B47  C23  C21   single    1.524  0.020  1.524
 B47  C21  H21   single    0.970  0.020  1.090
 B47  O22  HO22  single    0.850  0.020  0.980
 B47  C23  C24   single    1.520  0.020  1.520
 B47  C23  H23   single    0.970  0.020  1.090
 B47  C23  H23A  single    0.970  0.020  1.090
 B47  C24  H24   single    0.970  0.020  1.090
 B47  C24  H24A  single    0.970  0.020  1.090
 B47  C26  C25   aromatic  1.397  0.020  1.397
 B47  C25  C30   aromatic  1.396  0.020  1.396
 B47  C26  C27   aromatic  1.385  0.020  1.385
 B47  C26  H26   single    0.930  0.020  1.080
 B47  C27  C28   aromatic  1.390  0.020  1.390
 B47  C27  H27   single    0.930  0.020  1.080
 B47  C28  C29   aromatic  1.389  0.020  1.389
 B47  C28  H28   single    0.930  0.020  1.080
 B47  C30  C29   aromatic  1.386  0.020  1.386
 B47  C29  H29   single    0.930  0.020  1.080
 B47  C30  H30   single    0.930  0.020  1.080
 B47  N10  HN10  single    0.860  0.020  1.020

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
 B47  H1B   C1   H1A  109.08  3.000
 B47  H1B   C1   H1   109.06  3.000
 B47  H1A   C1   H1   109.17  3.000
 B47  H1B   C1   O2   105.84  3.000
 B47  H1A   C1   O2   111.79  3.000
 B47  H1    C1   O2   111.81  3.000
 B47  C3    O2   C1   116.94  3.000
 B47  N5    C3   O4   125.11  3.000
 B47  N5    C3   O2   110.95  3.000
 B47  O4    C3   O2   123.93  3.000
 B47  HN5   N5   C6   117.74  3.000
 B47  HN5   N5   C3   118.77  3.000
 B47  C6    N5   C3   122.17  3.000
 B47  H6A   C6   H6   107.13  3.000
 B47  H6A   C6   C7   109.23  3.000
 B47  H6    C6   C7   110.23  3.000
 B47  H6A   C6   N5   107.87  3.000
 B47  H6    C6   N5   108.82  3.000
 B47  C7    C6   N5   113.36  3.000
 B47  N11   C7   C8   110.99  3.000
 B47  N11   C7   C6   120.87  3.000
 B47  C8    C7   C6   128.12  3.000
 B47  H8    C8   C9   127.68  3.000
 B47  H8    C8   C7   127.63  3.000
 B47  C9    C8   C7   104.68  3.000
 B47  C13   C9   N10  122.64  3.000
 B47  N10   C9   C8   105.78  3.000
 B47  C13   C9   C8   131.56  3.000
 B47  HN10  N10  N11  121.66  3.000
 B47  HN10  N10  C9   125.20  3.000
 B47  N11   N10  C9   113.10  3.000
 B47  N10   N11  C7   105.44  3.000
 B47  C17   C13  S14  109.22  3.000
 B47  S14   C13  C9   121.96  3.000
 B47  C17   C13  C9   128.79  3.000
 B47  C15   S14  C13   89.62  3.000
 B47  C25   C15  N16  124.10  3.000
 B47  C25   C15  S14  122.16  3.000
 B47  N16   C15  S14  113.74  3.000
 B47  C17   N16  C15  112.23  3.000
 B47  N18   C17  N16  121.81  3.000
 B47  N18   C17  C13  123.02  3.000
 B47  N16   C17  C13  115.17  3.000
 B47  C24   N18  C19  112.32  3.000
 B47  C19   N18  C17  114.79  3.000
 B47  C24   N18  C17  113.74  3.000
 B47  H19A  C19  H19  107.16  3.000
 B47  H19A  C19  C20  109.92  3.000
 B47  H19   C19  C20  109.63  3.000
 B47  H19A  C19  N18  108.67  3.000
 B47  H19   C19  N18  111.36  3.000
 B47  C20   C19  N18  110.05  3.000
 B47  H20A  C20  H20  107.61  3.000
 B47  H20A  C20  C21  109.69  3.000
 B47  H20   C20  C21  110.34  3.000
 B47  H20A  C20  C19  109.67  3.000
 B47  H20   C20  C19  109.01  3.000
 B47  C21   C20  C19  110.47  3.000
 B47  H21   C21  C23  107.80  3.000
 B47  H21   C21  O22  110.46  3.000
 B47  C23   C21  O22  112.50  3.000
 B47  H21   C21  C20  107.88  3.000
 B47  C23   C21  C20  109.73  3.000
 B47  O22   C21  C20  108.38  3.000
 B47  HO22  O22  C21  108.22  3.000
 B47  H23A  C23  H23  107.33  3.000
 B47  H23A  C23  C24  109.81  3.000
 B47  H23   C23  C24  108.99  3.000
 B47  H23A  C23  C21  109.47  3.000
 B47  H23   C23  C21  110.46  3.000
 B47  C24   C23  C21  110.73  3.000
 B47  H24A  C24  H24  106.93  3.000
 B47  H24A  C24  C23  110.05  3.000
 B47  H24   C24  C23  110.03  3.000
 B47  H24A  C24  N18  110.69  3.000
 B47  H24   C24  N18  109.06  3.000
 B47  C23   C24  N18  110.02  3.000
 B47  C30   C25  C26  119.07  3.000
 B47  C30   C25  C15  121.63  3.000
 B47  C26   C25  C15  119.30  3.000
 B47  H26   C26  C27  120.05  3.000
 B47  H26   C26  C25  119.66  3.000
 B47  C27   C26  C25  120.29  3.000
 B47  H27   C27  C28  120.07  3.000
 B47  H27   C27  C26  119.60  3.000
 B47  C28   C27  C26  120.33  3.000
 B47  H28   C28  C29  120.12  3.000
 B47  H28   C28  C27  120.20  3.000
 B47  C29   C28  C27  119.68  3.000
 B47  H29   C29  C30  119.59  3.000
 B47  H29   C29  C28  120.23  3.000
 B47  C30   C29  C28  120.19  3.000
 B47  H30   C30  C29  118.74  3.000
 B47  H30   C30  C25  120.81  3.000
 B47  C29   C30  C25  120.45  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
 B47  CONST_01  C13   C9   C8   C7    180.00   0.0  0
 B47  CONST_02  N10   C9   C8   C7      0.00   0.0  0
 B47  CONST_03  C9    N10  N11  C7      0.00   0.0  0
 B47  CONST_04  N10   N11  C7   C8      0.00   0.0  0
 B47  CONST_05  C17   C13  C9   C8    180.00   0.0  0
 B47  CONST_06  S14   C13  C9   C8      0.00   0.0  0
 B47  CONST_07  N11   N10  C9   C8      0.00   0.0  0
 B47  CONST_08  N11   C7   C8   C9      0.00   0.0  0
 B47  CONST_09  N16   C17  C13  C9    180.00   0.0  0
 B47  CONST_10  C15   S14  C13  C9    180.00   0.0  0
 B47  CONST_11  C17   C13  C9   N10     0.00   0.0  0
 B47  CONST_12  S14   C13  C9   N10   180.00   0.0  0
 B47  CONST_13  C13   C9   N10  N11   180.00   0.0  0
 B47  CONST_14  C15   N16  C17  C13     0.00   0.0  0
 B47  CONST_15  N16   C15  S14  C13     0.00   0.0  0
 B47  CONST_16  C25   C15  S14  C13   180.00   0.0  0
 B47  CONST_17  N16   C17  C13  S14     0.00   0.0  0
 B47  CONST_18  C17   N16  C15  S14     0.00   0.0  0
 B47  CONST_19  C26   C25  C15  S14   180.00   0.0  0
 B47  CONST_20  C30   C25  C15  S14     0.00   0.0  0
 B47  CONST_21  C17   C13  S14  C15     0.00   0.0  0
 B47  CONST_22  C27   C26  C25  C15   180.00   0.0  0
 B47  CONST_23  C29   C30  C25  C15   180.00   0.0  0
 B47  CONST_24  C26   C25  C15  N16     0.00   0.0  0
 B47  CONST_25  C30   C25  C15  N16   180.00   0.0  0
 B47  CONST_26  C25   C15  N16  C17   180.00   0.0  0
 B47  CONST_27  C28   C27  C26  C25     0.00   0.0  0
 B47  CONST_28  C28   C29  C30  C25     0.00   0.0  0
 B47  CONST_29  C29   C30  C25  C26     0.00   0.0  0
 B47  CONST_30  C29   C28  C27  C26     0.00   0.0  0
 B47  CONST_31  C30   C25  C26  C27     0.00   0.0  0
 B47  CONST_32  C30   C29  C28  C27     0.00   0.0  0
 B47  CONST_33  N18   C17  C13  C9      0.00   0.0  0
 B47  CONST_34  N18   C17  C13  S14   180.00   0.0  0
 B47  CONST_35  N18   C17  N16  C15   180.00   0.0  0
 B47  CONST_36  C9    C8   C7   C6    180.00   0.0  0
 B47  CONST_37  N10   N11  C7   C6    180.00   0.0  0
 B47  CONST_38  HN10  N10  N11  C7    180.00   0.0  0
 B47  CONST_39  H8    C8   C9   N10   180.00   0.0  0
 B47  CONST_40  H26   C26  C25  C15     0.00   0.0  0
 B47  CONST_41  H30   C30  C25  C15     0.00   0.0  0
 B47  CONST_42  H27   C27  C26  C25   180.00   0.0  0
 B47  CONST_43  H29   C29  C30  C25   180.00   0.0  0
 B47  CONST_44  H28   C28  C27  C26   180.00   0.0  0
 B47  Var_01    C24   N18  C17  C13    83.21  30.0  1
 B47  Var_02    C23   C24  N18  C17  -168.23  30.0  1
 B47  Var_03    C20   C19  N18  C17   168.26  30.0  1
 B47  Var_04    C21   C23  C24  N18   -56.41  30.0  1
 B47  Var_05    C21   C20  C19  N18    57.41  30.0  1
 B47  Var_06    C8    C7   C6   N5     70.33  30.0  2
 B47  Var_07    C7    C6   N5   C3    -84.93  30.0  3
 B47  Var_08    O4    C3   O2   C1     -0.73  30.0  3
 B47  Var_09    C6    N5   C3   O2    174.41  30.0  2
 B47  Var_10    H1    C1   O2   C3    -61.37  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
 B47  chir_01  C21  C20  O22  C23  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
 B47  plan-1  C6    0.020
 B47  plan-1  C7    0.020
 B47  plan-1  C8    0.020
 B47  plan-1  C9    0.020
 B47  plan-1  N10   0.020
 B47  plan-1  N11   0.020
 B47  plan-1  C13   0.020
 B47  plan-1  H8    0.020
 B47  plan-1  HN10  0.020
 B47  plan-2  C9    0.020
 B47  plan-2  C13   0.020
 B47  plan-2  S14   0.020
 B47  plan-2  C15   0.020
 B47  plan-2  N16   0.020
 B47  plan-2  C17   0.020
 B47  plan-2  N18   0.020
 B47  plan-2  C25   0.020
 B47  plan-3  O2    0.020
 B47  plan-3  C3    0.020
 B47  plan-3  O4    0.020
 B47  plan-3  N5    0.020
 B47  plan-4  C15   0.020
 B47  plan-4  C25   0.020
 B47  plan-4  C26   0.020
 B47  plan-4  C27   0.020
 B47  plan-4  C28   0.020
 B47  plan-4  C29   0.020
 B47  plan-4  C30   0.020
 B47  plan-4  H26   0.020
 B47  plan-4  H27   0.020
 B47  plan-4  H28   0.020
 B47  plan-4  H29   0.020
 B47  plan-4  H30   0.020

