# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 11:43:57 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: [2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCc1csc(n1)c2ccnc3[nH]ccc23
#
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
 BU5  BU5  '[2-(1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,3-thiazol-4-yl]methanol'  ligand  25  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BU5
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
 BU5  C10  C  CR5   0  -0.017   0.7094  -0.0797   0.0062
 BU5  C13  C  CR15  0  -0.541   2.8253   1.1076   0.0203
 BU5  C15  C  CH2   0  -0.205   4.1673  -1.0580   0.0132
 BU5  C01  C  CR15  0  -0.508  -2.0177   1.7542  -0.0212
 BU5  C02  C  CR15  0   0.018  -3.3728   1.9294  -0.0268
 BU5  C04  C  CR56  0   0.470  -3.0694  -0.2680  -0.0109
 BU5  C05  C  CR56  0  -0.024  -1.7876   0.3444  -0.0102
 BU5  C06  C  CR6   0   0.174  -0.6828  -0.5214   0.0012
 BU5  C07  C  CR16  0  -0.399  -0.9569  -1.8872   0.0085
 BU5  C08  C  CR16  0  -0.076  -2.2704  -2.3494   0.0062
 BU5  C12  C  CR5   0   0.306   2.9098  -0.2513   0.0128
 BU5  N03  N  NR15  0  -0.661  -4.0016   0.7220  -0.0208
 BU5  N09  N  N     0  -0.422  -3.3360  -1.5608  -0.0031
 BU5  N11  N  N     0  -0.407   1.7168  -0.9016   0.0050
 BU5  O16  O  OH1   0  -0.664   5.2663  -0.1880   0.0140
 BU5  S14  S  S2    0   0.234   1.1841   1.5819   0.0176
 BU5  H1   H  HCR5  0   0.309   3.6175   1.8378   0.0276
 BU5  H2   H  HCH2  0   0.225   4.1575  -1.7163   0.8920
 BU5  H3   H  HCH2  0   0.225   4.1582  -1.7162  -0.8656
 BU5  H5   H  HCR5  0   0.295  -3.9415   2.8449  -0.0358
 BU5  H6   H  HCR6  0   0.267  -0.1477  -2.6027   0.0177
 BU5  H7   H  HCR6  0   0.261  -2.4583  -3.4167   0.0127
 BU5  H8   H  HNR5  0   0.416  -4.9988   0.5801  -0.0210
 BU5  H9   H  HOH1  0   0.466   6.0688  -0.7170   0.0194
 BU5  H4   H  HCR5  0   0.257  -1.3030   2.5591  -0.0261

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
 BU5  C02  C01  aromatic  1.366  0.020  1.366
 BU5  C02  N03  aromatic  1.361  0.020  1.361
 BU5  C01  C05  aromatic  1.428  0.020  1.428
 BU5  N03  C04  aromatic  1.360  0.020  1.360
 BU5  C15  O16  single    1.402  0.020  1.402
 BU5  C15  C12  single    1.494  0.020  1.494
 BU5  C05  C04  aromatic  1.421  0.020  1.421
 BU5  C05  C06  aromatic  1.404  0.020  1.404
 BU5  N11  C12  aromatic  1.359  0.020  1.359
 BU5  N11  C10  aromatic  1.300  0.020  1.300
 BU5  C12  C13  aromatic  1.362  0.020  1.362
 BU5  C04  N09  aromatic  1.320  0.020  1.320
 BU5  C10  C06  single    1.461  0.020  1.461
 BU5  C10  S14  aromatic  1.728  0.020  1.728
 BU5  C06  C07  aromatic  1.393  0.020  1.393
 BU5  C13  S14  aromatic  1.708  0.020  1.708
 BU5  N09  C08  aromatic  1.326  0.020  1.326
 BU5  C07  C08  aromatic  1.392  0.020  1.392
 BU5  C13  H1   single    0.930  0.020  1.080
 BU5  C15  H2   single    0.970  0.020  1.090
 BU5  C15  H3   single    0.970  0.020  1.090
 BU5  C01  H4   single    0.930  0.020  1.080
 BU5  C02  H5   single    0.930  0.020  1.080
 BU5  C07  H6   single    0.930  0.020  1.080
 BU5  C08  H7   single    0.930  0.020  1.080
 BU5  N03  H8   single    0.860  0.020  1.020
 BU5  O16  H9   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
 BU5  S14  C10  N11  113.26  3.000
 BU5  S14  C10  C06  123.54  3.000
 BU5  N11  C10  C06  123.19  3.000
 BU5  H1   C13  S14  121.21  3.000
 BU5  H1   C13  C12  129.11  3.000
 BU5  S14  C13  C12  109.68  3.000
 BU5  H3   C15  H2   106.33  3.000
 BU5  H3   C15  O16  112.27  3.000
 BU5  H2   C15  O16  112.25  3.000
 BU5  H3   C15  C12  108.45  3.000
 BU5  H2   C15  C12  108.45  3.000
 BU5  O16  C15  C12  108.95  3.000
 BU5  H4   C01  C05  129.13  3.000
 BU5  H4   C01  C02  124.23  3.000
 BU5  C05  C01  C02  106.64  3.000
 BU5  H5   C02  N03  120.64  3.000
 BU5  H5   C02  C01  129.22  3.000
 BU5  N03  C02  C01  110.14  3.000
 BU5  N09  C04  N03  125.07  3.000
 BU5  N09  C04  C05  127.19  3.000
 BU5  N03  C04  C05  107.74  3.000
 BU5  C06  C05  C04  116.38  3.000
 BU5  C06  C05  C01  137.36  3.000
 BU5  C04  C05  C01  106.27  3.000
 BU5  C07  C06  C05  116.74  3.000
 BU5  C07  C06  C10  118.95  3.000
 BU5  C05  C06  C10  124.32  3.000
 BU5  H6   C07  C08  119.13  3.000
 BU5  H6   C07  C06  120.13  3.000
 BU5  C08  C07  C06  120.73  3.000
 BU5  H7   C08  N09  116.52  3.000
 BU5  H7   C08  C07  119.37  3.000
 BU5  N09  C08  C07  124.11  3.000
 BU5  N11  C12  C15  118.72  3.000
 BU5  N11  C12  C13  115.04  3.000
 BU5  C15  C12  C13  126.24  3.000
 BU5  H8   N03  C04  125.18  3.000
 BU5  H8   N03  C02  125.61  3.000
 BU5  C04  N03  C02  109.21  3.000
 BU5  C08  N09  C04  114.86  3.000
 BU5  C12  N11  C10  112.20  3.000
 BU5  H9   O16  C15  108.24  3.000
 BU5  C13  S14  C10   89.82  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
 BU5  CONST_01  C13  C12  N11  C10    0.00   0.0  0
 BU5  CONST_02  C01  C05  C06  C10    0.00   0.0  0
 BU5  CONST_03  C04  C05  C06  C10  180.00   0.0  0
 BU5  CONST_04  C08  C07  C06  C10  180.00   0.0  0
 BU5  CONST_05  C12  C13  S14  C10    0.00   0.0  0
 BU5  CONST_06  N11  C10  S14  C13    0.00   0.0  0
 BU5  CONST_07  C06  C10  S14  C13  180.00   0.0  0
 BU5  CONST_08  C04  N03  C02  C01    0.00   0.0  0
 BU5  CONST_09  N03  C04  C05  C01    0.00   0.0  0
 BU5  CONST_10  N09  C04  C05  C01  180.00   0.0  0
 BU5  CONST_11  C07  C06  C05  C01  180.00   0.0  0
 BU5  CONST_12  C04  C05  C01  C02    0.00   0.0  0
 BU5  CONST_13  C06  C05  C01  C02  180.00   0.0  0
 BU5  CONST_14  C05  C04  N03  C02    0.00   0.0  0
 BU5  CONST_15  N09  C04  N03  C02  180.00   0.0  0
 BU5  CONST_16  C07  C06  C05  C04    0.00   0.0  0
 BU5  CONST_17  C07  C08  N09  C04    0.00   0.0  0
 BU5  CONST_18  N03  C02  C01  C05    0.00   0.0  0
 BU5  CONST_19  C08  N09  C04  C05    0.00   0.0  0
 BU5  CONST_20  N11  C10  C06  C05  180.00   0.0  0
 BU5  CONST_21  S14  C10  C06  C05    0.00   0.0  0
 BU5  CONST_22  C08  C07  C06  C05    0.00   0.0  0
 BU5  CONST_23  N03  C04  C05  C06  180.00   0.0  0
 BU5  CONST_24  N09  C04  C05  C06    0.00   0.0  0
 BU5  CONST_25  C12  N11  C10  C06  180.00   0.0  0
 BU5  CONST_26  N09  C08  C07  C06    0.00   0.0  0
 BU5  CONST_27  N11  C10  C06  C07    0.00   0.0  0
 BU5  CONST_28  S14  C10  C06  C07  180.00   0.0  0
 BU5  CONST_29  N03  C04  N09  C08  180.00   0.0  0
 BU5  CONST_30  S14  C10  N11  C12    0.00   0.0  0
 BU5  CONST_31  S14  C13  C12  N11    0.00   0.0  0
 BU5  CONST_32  C15  C12  N11  C10  180.00   0.0  0
 BU5  CONST_33  S14  C13  C12  C15  180.00   0.0  0
 BU5  CONST_34  H6   C07  C06  C10    0.00   0.0  0
 BU5  CONST_35  H1   C13  S14  C10  180.00   0.0  0
 BU5  CONST_36  H8   N03  C02  C01  180.00   0.0  0
 BU5  CONST_37  H5   C02  N03  C04  180.00   0.0  0
 BU5  CONST_38  H4   C01  C05  C04  180.00   0.0  0
 BU5  CONST_39  H7   C08  N09  C04  180.00   0.0  0
 BU5  Var_01    O16  C15  C12  C13   -0.38  30.0  3

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
 BU5  plan-1  C10  0.020
 BU5  plan-1  C13  0.020
 BU5  plan-1  C15  0.020
 BU5  plan-1  C06  0.020
 BU5  plan-1  C12  0.020
 BU5  plan-1  N11  0.020
 BU5  plan-1  S14  0.020
 BU5  plan-1  H1   0.020
 BU5  plan-2  C10  0.020
 BU5  plan-2  C01  0.020
 BU5  plan-2  C02  0.020
 BU5  plan-2  C04  0.020
 BU5  plan-2  C05  0.020
 BU5  plan-2  C06  0.020
 BU5  plan-2  C07  0.020
 BU5  plan-2  C08  0.020
 BU5  plan-2  N03  0.020
 BU5  plan-2  N09  0.020
 BU5  plan-2  H5   0.020
 BU5  plan-2  H6   0.020
 BU5  plan-2  H7   0.020
 BU5  plan-2  H8   0.020
 BU5  plan-2  H4   0.020

