# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:30:21 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-bromonaphthalene-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc2ccccc2c1Br
#
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
 27B  27B  '1-bromonaphthalene-2-carboxylic acid'  ligand  20  14  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_27B
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
 27B  O14  O   O      0  -0.580   2.9657   0.7275  -0.9313
 27B  C12  C   C      0   0.361   2.3688   1.2847   0.0014
 27B  O13  O   OC    -1  -0.590   2.8431   1.9728   0.9214
 27B  C11  C   C      0   0.013   0.8473   1.1635   0.0092
 27B  C2   C   C      0  -0.250   0.1560  -0.0193   0.0456
 27B  BR1  BR  BR     0  -0.062   1.1340  -1.6428   0.1512
 27B  C10  C   C1     0  -0.301   0.1042   2.3691  -0.0182
 27B  C9   C   C1     0  -0.297  -1.2577   2.3663  -0.0556
 27B  C8   C   CR6    0   0.076  -1.9759   1.1496  -0.0219
 27B  C3   C   CR6    0   0.213  -1.2670  -0.0820   0.0468
 27B  C7   C   CR16   0  -0.307  -3.3893   1.1417  -0.0442
 27B  C6   C   CR16   0  -0.261  -4.0871  -0.0328   0.0050
 27B  C5   C   CR16   0  -0.246  -3.3900  -1.2532   0.0810
 27B  C4   C   CR16   0  -0.322  -2.0210  -1.2796   0.1026
 27B  H2   H   H      0   0.260   0.6421   3.3084  -0.0253
 27B  H3   H   H      0   0.257  -1.8078   3.2986  -0.0998
 27B  H4   H   HCR6   0   0.258  -3.9124   2.0887  -0.1005
 27B  H5   H   HCR6   0   0.260  -5.1688  -0.0284  -0.0115
 27B  H6   H   HCR6   0   0.262  -3.9418  -2.1832   0.1238
 27B  H7   H   HCR6   0   0.256  -1.5221  -2.2365   0.1631

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
 27B  BR1  C2   single    1.898  0.020  1.898
 27B  O14  C12  deloc     1.240  0.020  1.240
 27B  C12  O13  deloc     1.243  0.020  1.243
 27B  C12  C11  single    1.526  0.020  1.526
 27B  C2   C11  aromatic  1.370  0.020  1.370
 27B  C2   C3   aromatic  1.424  0.020  1.424
 27B  C4   C3   aromatic  1.416  0.020  1.416
 27B  C4   C5   aromatic  1.369  0.020  1.369
 27B  C11  C10  aromatic  1.417  0.020  1.417
 27B  C3   C8   aromatic  1.423  0.020  1.423
 27B  C5   C6   aromatic  1.408  0.020  1.408
 27B  C10  C9   aromatic  1.362  0.020  1.362
 27B  C8   C9   aromatic  1.413  0.020  1.413
 27B  C8   C7   aromatic  1.414  0.020  1.414
 27B  C6   C7   aromatic  1.367  0.020  1.367
 27B  C10  H2   single    0.930  0.020  1.080
 27B  C9   H3   single    0.930  0.020  1.080
 27B  C7   H4   single    0.930  0.020  1.080
 27B  C6   H5   single    0.930  0.020  1.080
 27B  C5   H6   single    0.930  0.020  1.080
 27B  C4   H7   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
 27B  C11  C12  O13  114.87  3.000
 27B  C11  C12  O14  116.62  3.000
 27B  O13  C12  O14  128.47  3.000
 27B  C10  C11  C2   118.07  3.000
 27B  C10  C11  C12  117.08  3.000
 27B  C2   C11  C12  124.85  3.000
 27B  C3   C2   BR1  118.49  3.000
 27B  C3   C2   C11  122.81  3.000
 27B  BR1  C2   C11  118.67  3.000
 27B  H2   C10  C9   119.89  3.000
 27B  H2   C10  C11  118.56  3.000
 27B  C9   C10  C11  121.54  3.000
 27B  H3   C9   C8   118.93  3.000
 27B  H3   C9   C10  120.46  3.000
 27B  C8   C9   C10  120.60  3.000
 27B  C7   C8   C3   119.61  3.000
 27B  C7   C8   C9   120.83  3.000
 27B  C3   C8   C9   119.56  3.000
 27B  C4   C3   C8   117.95  3.000
 27B  C8   C3   C2   117.36  3.000
 27B  C4   C3   C2   124.69  3.000
 27B  H4   C7   C6   120.42  3.000
 27B  H4   C7   C8   118.60  3.000
 27B  C6   C7   C8   120.98  3.000
 27B  H5   C6   C5   119.97  3.000
 27B  H5   C6   C7   120.43  3.000
 27B  C5   C6   C7   119.61  3.000
 27B  H6   C5   C4   119.51  3.000
 27B  H6   C5   C6   119.65  3.000
 27B  C4   C5   C6   120.84  3.000
 27B  H7   C4   C5   118.65  3.000
 27B  H7   C4   C3   120.34  3.000
 27B  C5   C4   C3   121.02  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
 27B  CONST_01  C4   C3   C2   C11  180.00   0.0  0
 27B  CONST_02  C8   C3   C2   C11    0.00   0.0  0
 27B  CONST_03  C8   C9   C10  C11    0.00   0.0  0
 27B  CONST_04  C9   C10  C11  C2     0.00   0.0  0
 27B  CONST_05  C5   C4   C3   C2   180.00   0.0  0
 27B  CONST_06  C9   C8   C3   C2     0.00   0.0  0
 27B  CONST_07  C7   C8   C3   C2   180.00   0.0  0
 27B  CONST_08  C3   C2   C11  C10    0.00   0.0  0
 27B  CONST_09  C3   C8   C9   C10    0.00   0.0  0
 27B  CONST_10  C7   C8   C9   C10  180.00   0.0  0
 27B  CONST_11  C4   C3   C8   C9   180.00   0.0  0
 27B  CONST_12  C6   C7   C8   C9   180.00   0.0  0
 27B  CONST_13  C5   C4   C3   C8     0.00   0.0  0
 27B  CONST_14  C5   C6   C7   C8     0.00   0.0  0
 27B  CONST_15  C6   C5   C4   C3     0.00   0.0  0
 27B  CONST_16  C6   C7   C8   C3     0.00   0.0  0
 27B  CONST_17  C4   C3   C8   C7     0.00   0.0  0
 27B  CONST_18  C4   C5   C6   C7     0.00   0.0  0
 27B  CONST_19  C3   C2   C11  C12  180.00   0.0  0
 27B  CONST_20  C9   C10  C11  C12  180.00   0.0  0
 27B  CONST_21  C10  C11  C2   BR1  180.00   0.0  0
 27B  CONST_22  C4   C3   C2   BR1    0.00   0.0  0
 27B  CONST_23  C8   C3   C2   BR1  180.00   0.0  0
 27B  CONST_24  H3   C9   C10  C11  180.00   0.0  0
 27B  CONST_25  H2   C10  C11  C2   180.00   0.0  0
 27B  CONST_26  H7   C4   C3   C2     0.00   0.0  0
 27B  CONST_27  H4   C7   C8   C9     0.00   0.0  0
 27B  CONST_28  H5   C6   C7   C8   180.00   0.0  0
 27B  CONST_29  H6   C5   C4   C3   180.00   0.0  0
 27B  Var_01    C2   C11  C12  O14   58.70  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
 27B  plan-1  C12  0.020
 27B  plan-1  C11  0.020
 27B  plan-1  C2   0.020
 27B  plan-1  BR1  0.020
 27B  plan-1  C10  0.020
 27B  plan-1  C9   0.020
 27B  plan-1  C8   0.020
 27B  plan-1  C3   0.020
 27B  plan-1  C7   0.020
 27B  plan-1  C6   0.020
 27B  plan-1  C5   0.020
 27B  plan-1  C4   0.020
 27B  plan-1  H2   0.020
 27B  plan-1  H3   0.020
 27B  plan-1  H4   0.020
 27B  plan-1  H5   0.020
 27B  plan-1  H6   0.020
 27B  plan-1  H7   0.020
 27B  plan-2  O14  0.020
 27B  plan-2  C12  0.020
 27B  plan-2  O13  0.020
 27B  plan-2  C11  0.020

