# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:21:27 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: ethyl 3-aminobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1cccc(N)c1
#
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
 FG7  FG7  'ethyl 3-aminobenzoate    '  ligand  23  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FG7
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
 FG7  C1    C  CR6   0   0.334  -2.6858   0.3121   0.0555
 FG7  N2    N  NH2   0  -0.862  -3.7977   1.1192   0.1330
 FG7  C3    C  CR16  0  -0.342  -1.4011   0.8612   0.0423
 FG7  C4    C  CR6   0  -0.078  -0.2744   0.0462   0.0237
 FG7  C5    C  C     0   0.600   1.0552   0.7127   0.0103
 FG7  O6    O  O2    0  -0.458   2.0584  -0.1481  -0.0034
 FG7  C7    C  CH2   0  -0.179   3.3963   0.3745  -0.0148
 FG7  C8    C  CH3   0  -0.689   4.3506  -0.7936  -0.0184
 FG7  C9    C  CR16  0  -0.309  -0.4065  -1.3412   0.0154
 FG7  C10   C  CR16  0  -0.236  -1.6816  -1.8886   0.0234
 FG7  C11   C  CR16  0  -0.315  -2.8076  -1.0835   0.0425
 FG7  O12   O  O     0  -0.453   1.2059   1.9122   0.0123
 FG7  HN2   H  HNH2  0   0.381  -3.6759   2.0701  -0.1762
 FG7  HN2A  H  HNH2  0   0.381  -4.6580   0.7205  -0.2063
 FG7  H3    H  HCR6  0   0.261  -1.2854   1.9381   0.0475
 FG7  H7    H  HCH2  0   0.236   3.5368   0.9978  -0.9001
 FG7  H7A   H  HCH2  0   0.236   3.5505   1.0028   0.8646
 FG7  H8    H  HCH3  0   0.240   5.3726  -0.4159  -0.0257
 FG7  H8A   H  HCH3  0   0.237   4.2309  -1.4146   0.8692
 FG7  H8B   H  HCH3  0   0.237   4.2202  -1.4186  -0.9018
 FG7  H9    H  HCR6  0   0.254   0.4566  -1.9904   0.0004
 FG7  H10   H  HCR6  0   0.260  -1.8019  -2.9642   0.0138
 FG7  H11   H  HCR6  0   0.264  -3.7928  -1.5350   0.0491

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
 FG7  C1   N2    single    1.376  0.020  1.376
 FG7  C1   C3    aromatic  1.397  0.020  1.397
 FG7  C1   C11   aromatic  1.401  0.020  1.401
 FG7  C3   C4    aromatic  1.391  0.020  1.391
 FG7  C4   C5    single    1.487  0.020  1.487
 FG7  C4   C9    aromatic  1.394  0.020  1.394
 FG7  C5   O6    single    1.322  0.020  1.322
 FG7  C5   O12   double    1.209  0.020  1.209
 FG7  O6   C7    single    1.436  0.020  1.436
 FG7  C7   C8    single    1.508  0.020  1.508
 FG7  C9   C10   aromatic  1.388  0.020  1.388
 FG7  C10  C11   aromatic  1.384  0.020  1.384
 FG7  N2   HN2   single    0.890  0.020  1.040
 FG7  N2   HN2A  single    0.890  0.020  1.040
 FG7  C3   H3    single    0.930  0.020  1.080
 FG7  C7   H7    single    0.970  0.020  1.090
 FG7  C7   H7A   single    0.970  0.020  1.090
 FG7  C8   H8    single    0.970  0.020  1.090
 FG7  C8   H8A   single    0.970  0.020  1.090
 FG7  C8   H8B   single    0.970  0.020  1.090
 FG7  C9   H9    single    0.930  0.020  1.080
 FG7  C10  H10   single    0.930  0.020  1.080
 FG7  C11  H11   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
 FG7  C11   C1   C3   118.13  3.000
 FG7  C11   C1   N2   120.96  3.000
 FG7  C3    C1   N2   120.86  3.000
 FG7  HN2A  N2   HN2  111.94  3.000
 FG7  HN2A  N2   C1   116.05  3.000
 FG7  HN2   N2   C1   116.02  3.000
 FG7  H3    C3   C4   119.75  3.000
 FG7  H3    C3   C1   119.28  3.000
 FG7  C4    C3   C1   120.98  3.000
 FG7  C9    C4   C5   122.05  3.000
 FG7  C9    C4   C3   120.45  3.000
 FG7  C5    C4   C3   117.50  3.000
 FG7  O12   C5   O6   123.47  3.000
 FG7  O12   C5   C4   123.78  3.000
 FG7  O6    C5   C4   112.75  3.000
 FG7  C7    O6   C5   118.03  3.000
 FG7  H7A   C7   H7   107.85  3.000
 FG7  H7A   C7   C8   110.99  3.000
 FG7  H7    C7   C8   111.02  3.000
 FG7  H7A   C7   O6   109.54  3.000
 FG7  H7    C7   O6   109.51  3.000
 FG7  C8    C7   O6   107.91  3.000
 FG7  H8B   C8   H8A  108.68  3.000
 FG7  H8B   C8   H8   107.80  3.000
 FG7  H8A   C8   H8   107.82  3.000
 FG7  H8B   C8   C7   111.73  3.000
 FG7  H8A   C8   C7   111.70  3.000
 FG7  H8    C8   C7   108.96  3.000
 FG7  H9    C9   C10  119.82  3.000
 FG7  H9    C9   C4   121.51  3.000
 FG7  C10   C9   C4   118.67  3.000
 FG7  H10   C10  C11  119.19  3.000
 FG7  H10   C10  C9   119.61  3.000
 FG7  C11   C10  C9   121.20  3.000
 FG7  H11   C11  C10  119.82  3.000
 FG7  H11   C11  C1   119.60  3.000
 FG7  C10   C11  C1   120.58  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
 FG7  CONST_01  C9   C4   C3   C1     0.00   0.0  0
 FG7  CONST_02  C9   C10  C11  C1     0.00   0.0  0
 FG7  CONST_03  C10  C11  C1   C3     0.00   0.0  0
 FG7  CONST_04  C10  C9   C4   C3     0.00   0.0  0
 FG7  CONST_05  C11  C1   C3   C4     0.00   0.0  0
 FG7  CONST_06  C11  C10  C9   C4     0.00   0.0  0
 FG7  CONST_07  C5   C4   C3   C1   180.00   0.0  0
 FG7  CONST_08  C4   C3   C1   N2   180.00   0.0  0
 FG7  CONST_09  C10  C11  C1   N2   180.00   0.0  0
 FG7  CONST_10  C10  C9   C4   C5   180.00   0.0  0
 FG7  CONST_11  H10  C10  C11  C1   180.00   0.0  0
 FG7  CONST_12  H11  C11  C1   C3   180.00   0.0  0
 FG7  CONST_13  H9   C9   C4   C3   180.00   0.0  0
 FG7  CONST_14  H3   C3   C4   C9   180.00   0.0  0
 FG7  Var_01    O6   C5   C4   C3   179.83  30.0  2
 FG7  Var_02    C8   C7   O6   C5   179.57  30.0  3
 FG7  Var_03    H8   C8   C7   O6  -179.92  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
 FG7  plan-1  C1    0.020
 FG7  plan-1  N2    0.020
 FG7  plan-1  C3    0.020
 FG7  plan-1  C4    0.020
 FG7  plan-1  C5    0.020
 FG7  plan-1  C9    0.020
 FG7  plan-1  C10   0.020
 FG7  plan-1  C11   0.020
 FG7  plan-1  H3    0.020
 FG7  plan-1  H9    0.020
 FG7  plan-1  H10   0.020
 FG7  plan-1  H11   0.020
 FG7  plan-2  C1    0.020
 FG7  plan-2  N2    0.020
 FG7  plan-2  HN2   0.020
 FG7  plan-2  HN2A  0.020
 FG7  plan-3  C4    0.020
 FG7  plan-3  C5    0.020
 FG7  plan-3  O6    0.020
 FG7  plan-3  O12   0.020

