# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 13:00:05 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: [3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OBc1cc(Br)cc(c1)N2CCCC2
#
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
 7NS  7NS  '[3-bromo-5-(pyrrolidin-1-yl)phenyl]borinic acid'  ligand  27  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7NS
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
 7NS  BR   BR  BR    0  -0.066  -2.6499  -1.4066   0.4033
 7NS  C02  C   CR6   0  -0.066  -1.2130  -0.1810   0.2237
 7NS  C03  C   CR16  0  -0.349  -1.4876   1.1736   0.1989
 7NS  C04  C   CR6   0  -0.025  -0.4122   2.0611   0.0718
 7NS  B05  B   B     0   0.272  -0.6203   3.6069   0.0237
 7NS  O06  O   OH1   0  -0.592  -1.8674   4.1161   0.0844
 7NS  C08  C   CR16  0  -0.434   0.8843   1.5700  -0.0266
 7NS  C09  C   CR6   0   0.441   1.1630   0.1888  -0.0059
 7NS  N10  N   NT    0  -0.535   2.4293  -0.2841  -0.1085
 7NS  C11  C   CH2   0  -0.274   2.7503  -1.6941  -0.2418
 7NS  C12  C   CH2   0  -0.477   4.2172  -1.6880  -0.6578
 7NS  C13  C   CH2   0  -0.476   4.7585  -0.4155  -0.0141
 7NS  C14  C   CH2   0  -0.272   3.6039   0.5680  -0.1627
 7NS  C15  C   CR16  0  -0.354   0.0717  -0.6902   0.1266
 7NS  H1   H   HCR6  0   0.262  -2.5028   1.5395   0.2747
 7NS  H2   H   H     0  -0.018   0.3399   4.3258  -0.0714
 7NS  H3   H   HOH1  0   0.495  -1.8894   5.0770   0.0471
 7NS  H4   H   HCR6  0   0.264   1.6948   2.2801  -0.1306
 7NS  H5   H   HCH2  0   0.229   2.6051  -2.2291   0.7043
 7NS  H6   H   HCH2  0   0.240   2.1158  -2.1776  -0.9897
 7NS  H7   H   HCH2  0   0.251   4.7389  -2.5888  -0.3370
 7NS  H8   H   HCH2  0   0.239   4.2972  -1.6245  -1.7450
 7NS  H9   H   HCH2  0   0.239   4.9680  -0.5867   1.0439
 7NS  H10  H   HCH2  0   0.251   5.6729  -0.0522  -0.4810
 7NS  H11  H   HCH2  0   0.227   3.6605   1.1113  -1.1139
 7NS  H12  H   HCH2  0   0.241   3.5955   1.3118   0.6379
 7NS  H13  H   HCR6  0   0.286   0.2316  -1.7589   0.1619

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
 7NS  O06  B05  single    1.348  0.020  1.348
 7NS  B05  C04  single    1.560  0.020  1.560
 7NS  C14  C13  single    1.524  0.020  1.524
 7NS  C14  N10  single    1.452  0.020  1.452
 7NS  C08  C04  aromatic  1.390  0.020  1.390
 7NS  C08  C09  aromatic  1.409  0.020  1.409
 7NS  C04  C03  aromatic  1.400  0.020  1.400
 7NS  C13  C12  single    1.525  0.020  1.525
 7NS  N10  C09  single    1.356  0.020  1.356
 7NS  N10  C11  single    1.452  0.020  1.452
 7NS  C09  C15  aromatic  1.407  0.020  1.407
 7NS  C03  C02  aromatic  1.382  0.020  1.382
 7NS  C12  C11  single    1.525  0.020  1.525
 7NS  C15  C02  aromatic  1.385  0.020  1.385
 7NS  C02  BR   single    1.897  0.020  1.897
 7NS  C03  H1   single    0.929  0.020  1.085
 7NS  B05  H2   single    1.023  0.020  1.195
 7NS  O06  H3   single    0.850  0.020  0.980
 7NS  C08  H4   single    0.930  0.020  1.080
 7NS  C11  H5   single    0.970  0.020  1.090
 7NS  C11  H6   single    0.970  0.020  1.090
 7NS  C12  H7   single    0.970  0.020  1.090
 7NS  C12  H8   single    0.970  0.020  1.090
 7NS  C13  H9   single    0.970  0.020  1.090
 7NS  C13  H10  single    0.970  0.020  1.090
 7NS  C14  H11  single    0.970  0.020  1.090
 7NS  C14  H12  single    0.970  0.020  1.090
 7NS  C15  H13  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
 7NS  C15  C02  C03  122.90  3.000
 7NS  C15  C02  BR   118.14  3.000
 7NS  C03  C02  BR   118.96  3.000
 7NS  H1   C03  C04  120.85  3.000
 7NS  H1   C03  C02  121.10  3.000
 7NS  C04  C03  C02  118.05  3.000
 7NS  C08  C04  B05  118.18  3.000
 7NS  C08  C04  C03  119.93  3.000
 7NS  B05  C04  C03  121.89  3.000
 7NS  H2   B05  O06  121.06  3.000
 7NS  H2   B05  C04  119.20  3.000
 7NS  O06  B05  C04  119.74  3.000
 7NS  H3   O06  B05  113.37  3.000
 7NS  H4   C08  C09  119.75  3.000
 7NS  H4   C08  C04  118.25  3.000
 7NS  C09  C08  C04  121.99  3.000
 7NS  C15  C09  N10  120.91  3.000
 7NS  C15  C09  C08  117.39  3.000
 7NS  N10  C09  C08  121.70  3.000
 7NS  C14  N10  C11  112.80  3.000
 7NS  C11  N10  C09  123.51  3.000
 7NS  C14  N10  C09  123.63  3.000
 7NS  H6   C11  H5   107.31  3.000
 7NS  H6   C11  C12  111.92  3.000
 7NS  H5   C11  C12  111.39  3.000
 7NS  H6   C11  N10  111.34  3.000
 7NS  H5   C11  N10  111.42  3.000
 7NS  C12  C11  N10  103.52  3.000
 7NS  H8   C12  H7   107.83  3.000
 7NS  H8   C12  C13  110.23  3.000
 7NS  H7   C12  C13  113.30  3.000
 7NS  H8   C12  C11  110.02  3.000
 7NS  H7   C12  C11  112.15  3.000
 7NS  C13  C12  C11  103.28  3.000
 7NS  H10  C13  H9   107.86  3.000
 7NS  H10  C13  C14  112.27  3.000
 7NS  H9   C13  C14  109.94  3.000
 7NS  H10  C13  C12  113.28  3.000
 7NS  H9   C13  C12  110.25  3.000
 7NS  C14  C13  C12  103.20  3.000
 7NS  H12  C14  H11  107.37  3.000
 7NS  H12  C14  C13  111.94  3.000
 7NS  H11  C14  C13  111.42  3.000
 7NS  H12  C14  N10  111.46  3.000
 7NS  H11  C14  N10  111.39  3.000
 7NS  C13  C14  N10  103.33  3.000
 7NS  H13  C15  C09  120.37  3.000
 7NS  H13  C15  C02  119.88  3.000
 7NS  C09  C15  C02  119.74  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
 7NS  CONST_01  C08  C04  C03  C02    0.00   0.0  0
 7NS  CONST_02  C08  C09  C15  C02    0.00   0.0  0
 7NS  CONST_03  C09  C08  C04  C03    0.00   0.0  0
 7NS  CONST_04  C09  C15  C02  C03    0.00   0.0  0
 7NS  CONST_05  C15  C09  C08  C04    0.00   0.0  0
 7NS  CONST_06  C15  C02  C03  C04    0.00   0.0  0
 7NS  CONST_07  N10  C09  C15  C02  180.00   0.0  0
 7NS  CONST_08  N10  C09  C08  C04  180.00   0.0  0
 7NS  CONST_09  C04  C03  C02  BR   180.00   0.0  0
 7NS  CONST_10  C09  C15  C02  BR   180.00   0.0  0
 7NS  CONST_11  B05  C04  C03  C02  180.00   0.0  0
 7NS  CONST_12  C09  C08  C04  B05  180.00   0.0  0
 7NS  CONST_13  H4   C08  C04  C03  180.00   0.0  0
 7NS  CONST_14  H13  C15  C02  C03  180.00   0.0  0
 7NS  CONST_15  H1   C03  C04  C08  180.00   0.0  0
 7NS  Var_01    C14  N10  C09  C08    3.99  30.0  2
 7NS  Var_02    C13  C14  N10  C09  169.94  30.0  1
 7NS  Var_03    C12  C11  N10  C09  166.68  30.0  1
 7NS  Var_04    C12  C13  C14  N10   30.83  30.0  1
 7NS  Var_05    C13  C12  C11  N10   29.46  30.0  1
 7NS  Var_06    C14  C13  C12  C11  -37.47  30.0  1
 7NS  Var_07    O06  B05  C04  C03   -1.05  30.0  2

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
 7NS  plan-1  BR   0.020
 7NS  plan-1  C02  0.020
 7NS  plan-1  C03  0.020
 7NS  plan-1  C04  0.020
 7NS  plan-1  B05  0.020
 7NS  plan-1  C08  0.020
 7NS  plan-1  C09  0.020
 7NS  plan-1  N10  0.020
 7NS  plan-1  C15  0.020
 7NS  plan-1  H1   0.020
 7NS  plan-1  H4   0.020
 7NS  plan-1  H13  0.020

