# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 13:33:37 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: 4-bromo-2,5-dimethoxyaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(Br)c(OC)cc1N
#
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
 GXY  GXY  4-bromo-2,5-dimethoxyaniline  ligand  22  12  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GXY
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
 GXY  CAA  C   CH3   0  -0.435  -2.9670   2.5895  -0.0565
 GXY  CAC  C   CR6   0   0.324  -1.9520   0.4425  -0.0601
 GXY  CAD  C   CR16  0  -0.348  -0.6712   0.9623  -0.0282
 GXY  CAE  C   CR6   0  -0.250   0.4339   0.1169  -0.0090
 GXY  CAF  C   CR6   0   0.435   0.2739  -1.2639  -0.0157
 GXY  CAG  C   CR16  0  -0.475  -1.0215  -1.7798  -0.0396
 GXY  CAH  C   CR6   0   0.254  -2.1416  -0.9531  -0.0644
 GXY  CAK  C   CH3   0  -0.437   1.2475  -3.4291   0.0010
 GXY  NAI  N   NH2   0  -0.848  -3.4120  -1.4752  -0.1512
 GXY  OAB  O   O2    0  -0.481  -3.0855   1.1837  -0.0870
 GXY  OAJ  O   O2    0  -0.463   1.3840  -2.0217   0.0065
 GXY  BR   BR  BR    0  -0.058   2.1686   0.8555   0.0281
 GXY  HAC  H   HCH3  0   0.227  -2.4235   2.9718  -0.9253
 GXY  HAA  H   HCH3  0   0.261  -3.9783   2.9881  -0.0737
 GXY  HAB  H   HCH3  0   0.227  -2.4660   2.9373   0.8515
 GXY  HAD  H   HCR6  0   0.295  -0.5160   2.0326  -0.0218
 GXY  HAG  H   HCR6  0   0.287  -1.1806  -2.8506  -0.0417
 GXY  HAM  H   HCH3  0   0.230   0.7087  -3.7908   0.8806
 GXY  HAK  H   HCH3  0   0.230   0.7379  -3.7864  -0.8975
 GXY  HAL  H   HCH3  0   0.262   2.2559  -3.8345   0.0167
 GXY  HAI  H   HNH2  0   0.381  -4.1512  -0.9059   0.2280
 GXY  HAN  H   HNH2  0   0.382  -3.5016  -2.4396   0.1253

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
 GXY  CAA  OAB  single    1.411  0.020  1.411
 GXY  NAI  CAH  single    1.376  0.020  1.376
 GXY  OAB  CAC  single    1.355  0.020  1.355
 GXY  CAH  CAC  aromatic  1.408  0.020  1.408
 GXY  CAH  CAG  aromatic  1.392  0.020  1.392
 GXY  CAC  CAD  aromatic  1.383  0.020  1.383
 GXY  CAG  CAF  aromatic  1.394  0.020  1.394
 GXY  CAD  CAE  aromatic  1.392  0.020  1.392
 GXY  CAF  CAE  aromatic  1.390  0.020  1.390
 GXY  CAF  OAJ  single    1.344  0.020  1.344
 GXY  CAE  BR   single    1.886  0.020  1.886
 GXY  CAK  OAJ  single    1.414  0.020  1.414
 GXY  CAA  HAC  single    0.970  0.020  1.090
 GXY  CAA  HAA  single    0.970  0.020  1.090
 GXY  CAA  HAB  single    0.970  0.020  1.090
 GXY  CAD  HAD  single    0.930  0.020  1.080
 GXY  CAG  HAG  single    0.930  0.020  1.080
 GXY  CAK  HAM  single    0.970  0.020  1.090
 GXY  CAK  HAK  single    0.970  0.020  1.090
 GXY  CAK  HAL  single    0.970  0.020  1.090
 GXY  NAI  HAI  single    0.890  0.020  1.040
 GXY  NAI  HAN  single    0.890  0.020  1.040

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
 GXY  HAB  CAA  HAA  108.82  3.000
 GXY  HAB  CAA  HAC  108.70  3.000
 GXY  HAA  CAA  HAC  108.75  3.000
 GXY  HAB  CAA  OAB  111.91  3.000
 GXY  HAA  CAA  OAB  106.66  3.000
 GXY  HAC  CAA  OAB  111.89  3.000
 GXY  OAB  CAC  CAH  115.43  3.000
 GXY  CAH  CAC  CAD  119.82  3.000
 GXY  OAB  CAC  CAD  124.75  3.000
 GXY  HAD  CAD  CAE  119.16  3.000
 GXY  HAD  CAD  CAC  120.34  3.000
 GXY  CAE  CAD  CAC  120.50  3.000
 GXY  BR   CAE  CAF  119.68  3.000
 GXY  BR   CAE  CAD  119.53  3.000
 GXY  CAF  CAE  CAD  120.80  3.000
 GXY  OAJ  CAF  CAG  123.97  3.000
 GXY  OAJ  CAF  CAE  117.70  3.000
 GXY  CAG  CAF  CAE  118.33  3.000
 GXY  HAG  CAG  CAH  117.96  3.000
 GXY  HAG  CAG  CAF  120.17  3.000
 GXY  CAH  CAG  CAF  121.87  3.000
 GXY  NAI  CAH  CAG  121.24  3.000
 GXY  CAG  CAH  CAC  118.68  3.000
 GXY  NAI  CAH  CAC  120.02  3.000
 GXY  HAL  CAK  HAK  108.81  3.000
 GXY  HAL  CAK  HAM  108.80  3.000
 GXY  HAK  CAK  HAM  108.88  3.000
 GXY  HAL  CAK  OAJ  106.35  3.000
 GXY  HAK  CAK  OAJ  111.93  3.000
 GXY  HAM  CAK  OAJ  111.96  3.000
 GXY  HAN  NAI  HAI  111.87  3.000
 GXY  HAN  NAI  CAH  115.34  3.000
 GXY  HAI  NAI  CAH  116.06  3.000
 GXY  CAC  OAB  CAA  118.32  3.000
 GXY  CAK  OAJ  CAF  118.77  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
 GXY  CONST_01  CAF  CAG  CAH  CAC    0.00   0.0  0
 GXY  CONST_02  CAF  CAE  CAD  CAC    0.00   0.0  0
 GXY  CONST_03  CAG  CAH  CAC  CAD    0.00   0.0  0
 GXY  CONST_04  CAG  CAF  CAE  CAD    0.00   0.0  0
 GXY  CONST_05  CAH  CAC  CAD  CAE    0.00   0.0  0
 GXY  CONST_06  CAH  CAG  CAF  CAE    0.00   0.0  0
 GXY  CONST_07  BR   CAE  CAD  CAC  180.00   0.0  0
 GXY  CONST_08  NAI  CAH  CAC  CAD  180.00   0.0  0
 GXY  CONST_09  OAJ  CAF  CAE  CAD  180.00   0.0  0
 GXY  CONST_10  OAB  CAC  CAD  CAE  180.00   0.0  0
 GXY  CONST_11  NAI  CAH  CAG  CAF  180.00   0.0  0
 GXY  CONST_12  OAB  CAC  CAH  CAG  180.00   0.0  0
 GXY  CONST_13  BR   CAE  CAF  CAG  180.00   0.0  0
 GXY  CONST_14  OAJ  CAF  CAG  CAH  180.00   0.0  0
 GXY  CONST_15  HAG  CAG  CAH  CAC  180.00   0.0  0
 GXY  CONST_16  HAD  CAD  CAE  CAF  180.00   0.0  0
 GXY  Var_01    CAH  CAC  OAB  CAA  178.71  30.0  2
 GXY  Var_02    HAC  CAA  OAB  CAC   61.84  30.0  3
 GXY  Var_03    HAM  CAK  OAJ  CAF  -61.56  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
 GXY  plan-1  CAC  0.020
 GXY  plan-1  CAD  0.020
 GXY  plan-1  CAE  0.020
 GXY  plan-1  CAF  0.020
 GXY  plan-1  CAG  0.020
 GXY  plan-1  CAH  0.020
 GXY  plan-1  NAI  0.020
 GXY  plan-1  OAB  0.020
 GXY  plan-1  OAJ  0.020
 GXY  plan-1  BR   0.020
 GXY  plan-1  HAD  0.020
 GXY  plan-1  HAG  0.020
 GXY  plan-2  CAH  0.020
 GXY  plan-2  NAI  0.020
 GXY  plan-2  HAI  0.020
 GXY  plan-2  HAN  0.020

