# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 09:59:29 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1cnccc1c2ccnc3[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
 BSW  BSW  4-(3-fluoranylpyridin-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine  ligand  24  16  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BSW
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
 BSW  C10  C  CR6   0  -0.067   1.2069   0.4087   0.1367
 BSW  C15  C  CR6   0   0.425   1.8458  -0.6004  -0.5662
 BSW  C01  C  CR15  0  -0.480  -1.2208  -1.6859   0.5608
 BSW  C02  C  CR15  0   0.008  -2.5339  -2.0521   0.6320
 BSW  C04  C  CR56  0   0.472  -2.5599   0.1021   0.0918
 BSW  C05  C  CR56  0  -0.001  -1.2070  -0.3033   0.2114
 BSW  C06  C  CR6   0   0.160  -0.2351   0.6806   0.0076
 BSW  C07  C  CR16  0  -0.400  -0.6852   1.9606  -0.2873
 BSW  C08  C  CR16  0  -0.078  -2.0538   2.2233  -0.3849
 BSW  C11  C  CR16  0  -0.339   2.0199   1.1753   0.9679
 BSW  C12  C  CR16  0  -0.068   3.3724   0.8898   1.0589
 BSW  C14  C  CR16  0  -0.199   3.2033  -0.8231  -0.4270
 BSW  F16  F  F     0  -0.291   1.1499  -1.3654  -1.4135
 BSW  N03  N  NR15  0  -0.664  -3.3366  -0.9840   0.3473
 BSW  N09  N  N     0  -0.423  -2.9993   1.3145  -0.1999
 BSW  N13  N  N     0  -0.387   3.9565  -0.0898   0.3795
 BSW  H2   H  HCR5  0   0.292  -2.9658  -3.0108   0.8680
 BSW  H3   H  HCR6  0   0.267   0.0193   2.7638  -0.4576
 BSW  H4   H  HCR6  0   0.261  -2.3869   3.2257  -0.6267
 BSW  H5   H  HCR6  0   0.284   1.5947   1.9811   1.5512
 BSW  H6   H  HCR6  0   0.274   4.0065   1.4763   1.7125
 BSW  H7   H  HCR6  0   0.287   3.6840  -1.6147  -0.9917
 BSW  H8   H  HNR5  0   0.414  -4.3434  -0.9955   0.3369
 BSW  H1   H  HCR5  0   0.252  -0.3788  -2.3309   0.7500

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
 BSW  C02  N03  aromatic  1.366  0.020  1.366
 BSW  C02  C01  aromatic  1.365  0.020  1.365
 BSW  N03  C04  aromatic  1.359  0.020  1.359
 BSW  C01  C05  aromatic  1.426  0.020  1.426
 BSW  C04  C05  aromatic  1.417  0.020  1.417
 BSW  C04  N09  aromatic  1.322  0.020  1.322
 BSW  C05  C06  aromatic  1.398  0.020  1.398
 BSW  N09  C08  aromatic  1.324  0.020  1.324
 BSW  C06  C10  single    1.473  0.020  1.473
 BSW  C06  C07  aromatic  1.389  0.020  1.389
 BSW  C10  C11  aromatic  1.393  0.020  1.393
 BSW  C10  C15  aromatic  1.386  0.020  1.386
 BSW  C11  C12  aromatic  1.385  0.020  1.385
 BSW  F16  C15  single    1.337  0.020  1.337
 BSW  C15  C14  aromatic  1.383  0.020  1.383
 BSW  C12  N13  aromatic  1.328  0.020  1.328
 BSW  C14  N13  aromatic  1.325  0.020  1.325
 BSW  C08  C07  aromatic  1.397  0.020  1.397
 BSW  C01  H1   single    0.930  0.020  1.080
 BSW  C02  H2   single    0.930  0.020  1.080
 BSW  C07  H3   single    0.930  0.020  1.080
 BSW  C08  H4   single    0.930  0.020  1.080
 BSW  C11  H5   single    0.930  0.020  1.080
 BSW  C12  H6   single    0.930  0.020  1.080
 BSW  C14  H7   single    0.930  0.020  1.080
 BSW  N03  H8   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
 BSW  C11  C10  C06  121.47  3.000
 BSW  C11  C10  C15  115.75  3.000
 BSW  C06  C10  C15  122.77  3.000
 BSW  F16  C15  C14  118.86  3.000
 BSW  C14  C15  C10  121.25  3.000
 BSW  F16  C15  C10  119.88  3.000
 BSW  H1   C01  C05  128.01  3.000
 BSW  H1   C01  C02  125.59  3.000
 BSW  C05  C01  C02  106.39  3.000
 BSW  H2   C02  N03  120.39  3.000
 BSW  H2   C02  C01  129.46  3.000
 BSW  N03  C02  C01  110.16  3.000
 BSW  N09  C04  N03  125.75  3.000
 BSW  N09  C04  C05  126.74  3.000
 BSW  N03  C04  C05  107.51  3.000
 BSW  C06  C05  C04  116.74  3.000
 BSW  C06  C05  C01  136.45  3.000
 BSW  C04  C05  C01  106.78  3.000
 BSW  C07  C06  C05  117.03  3.000
 BSW  C07  C06  C10  120.40  3.000
 BSW  C05  C06  C10  122.54  3.000
 BSW  H3   C07  C08  119.16  3.000
 BSW  H3   C07  C06  120.45  3.000
 BSW  C08  C07  C06  120.38  3.000
 BSW  H4   C08  N09  116.52  3.000
 BSW  H4   C08  C07  119.38  3.000
 BSW  N09  C08  C07  124.09  3.000
 BSW  H5   C11  C12  120.12  3.000
 BSW  H5   C11  C10  120.16  3.000
 BSW  C12  C11  C10  119.71  3.000
 BSW  H6   C12  N13  116.80  3.000
 BSW  H6   C12  C11  119.97  3.000
 BSW  N13  C12  C11  123.23  3.000
 BSW  H7   C14  N13  117.97  3.000
 BSW  H7   C14  C15  120.02  3.000
 BSW  N13  C14  C15  122.02  3.000
 BSW  H8   N03  C04  125.34  3.000
 BSW  H8   N03  C02  125.50  3.000
 BSW  C04  N03  C02  109.16  3.000
 BSW  C08  N09  C04  115.01  3.000
 BSW  C14  N13  C12  118.03  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
 BSW  CONST_01  C01  C05  C06  C10    0.00  0.0  0
 BSW  CONST_02  C04  C05  C06  C10  180.00  0.0  0
 BSW  CONST_03  C08  C07  C06  C10  180.00  0.0  0
 BSW  CONST_04  N13  C12  C11  C10    0.00  0.0  0
 BSW  CONST_05  N13  C14  C15  C10    0.00  0.0  0
 BSW  CONST_08  C12  C11  C10  C15    0.00  0.0  0
 BSW  CONST_09  C12  N13  C14  C15    0.00  0.0  0
 BSW  CONST_10  C04  N03  C02  C01    0.00  0.0  0
 BSW  CONST_11  N03  C04  C05  C01    0.00  0.0  0
 BSW  CONST_12  N09  C04  C05  C01  180.00  0.0  0
 BSW  CONST_13  C07  C06  C05  C01  180.00  0.0  0
 BSW  CONST_14  C05  C04  N03  C02    0.00  0.0  0
 BSW  CONST_15  N09  C04  N03  C02  180.00  0.0  0
 BSW  CONST_16  C04  C05  C01  C02    0.00  0.0  0
 BSW  CONST_17  C06  C05  C01  C02  180.00  0.0  0
 BSW  CONST_18  C07  C06  C05  C04    0.00  0.0  0
 BSW  CONST_19  C07  C08  N09  C04    0.00  0.0  0
 BSW  CONST_20  N03  C02  C01  C05    0.00  0.0  0
 BSW  CONST_21  C08  N09  C04  C05    0.00  0.0  0
 BSW  CONST_23  C08  C07  C06  C05    0.00  0.0  0
 BSW  CONST_24  N03  C04  C05  C06  180.00  0.0  0
 BSW  CONST_25  N09  C04  C05  C06    0.00  0.0  0
 BSW  CONST_26  C12  C11  C10  C06  180.00  0.0  0
 BSW  CONST_27  C14  C15  C10  C06  180.00  0.0  0
 BSW  CONST_28  N09  C08  C07  C06    0.00  0.0  0
 BSW  CONST_30  N03  C04  N09  C08  180.00  0.0  0
 BSW  CONST_31  C14  C15  C10  C11    0.00  0.0  0
 BSW  CONST_32  C14  N13  C12  C11    0.00  0.0  0
 BSW  CONST_33  F16  C15  C10  C06    0.00  0.0  0
 BSW  CONST_34  F16  C15  C10  C11  180.00  0.0  0
 BSW  CONST_35  N13  C14  C15  F16  180.00  0.0  0
 BSW  CONST_36  H3   C07  C06  C10    0.00  0.0  0
 BSW  CONST_37  H6   C12  C11  C10  180.00  0.0  0
 BSW  CONST_38  H7   C14  C15  C10  180.00  0.0  0
 BSW  CONST_39  H5   C11  C10  C15  180.00  0.0  0
 BSW  CONST_40  H8   N03  C02  C01  180.00  0.0  0
 BSW  CONST_41  H2   C02  N03  C04  180.00  0.0  0
 BSW  CONST_42  H1   C01  C05  C04  180.00  0.0  0
 BSW  CONST_43  H4   C08  N09  C04  180.00  0.0  0

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
 BSW  plan-1  C10  0.020
 BSW  plan-1  C15  0.020
 BSW  plan-1  C06  0.020
 BSW  plan-1  C11  0.020
 BSW  plan-1  C12  0.020
 BSW  plan-1  C14  0.020
 BSW  plan-1  F16  0.020
 BSW  plan-1  N13  0.020
 BSW  plan-1  H5   0.020
 BSW  plan-1  H6   0.020
 BSW  plan-1  H7   0.020
 BSW  plan-2  C10  0.020
 BSW  plan-2  C01  0.020
 BSW  plan-2  C02  0.020
 BSW  plan-2  C04  0.020
 BSW  plan-2  C05  0.020
 BSW  plan-2  C06  0.020
 BSW  plan-2  C07  0.020
 BSW  plan-2  C08  0.020
 BSW  plan-2  N03  0.020
 BSW  plan-2  N09  0.020
 BSW  plan-2  H2   0.020
 BSW  plan-2  H3   0.020
 BSW  plan-2  H4   0.020
 BSW  plan-2  H8   0.020
 BSW  plan-2  H1   0.020

