# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 19:29:54 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: ethyl 3,4-diaminobenzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)c1ccc(N)c(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
 E34  E34  'ethyl 3,4-diaminobenzoate'  ligand  25  13  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_E34
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
 E34  O8   O  O     0  -0.466  -1.7193  -1.9022  -0.1197
 E34  C4   C  C     0   0.589  -1.4608  -0.7197  -0.0658
 E34  O7   O  O2    0  -0.464  -2.3947   0.2219  -0.0227
 E34  C11  C  CH2   0  -0.176  -3.7683  -0.1887  -0.0422
 E34  C13  C  CH3   0  -0.688  -4.6217   1.0480   0.1015
 E34  C1   C  CR6   0  -0.108  -0.0921  -0.1732  -0.0396
 E34  C3   C  CR16  0  -0.293   0.1759   1.1927  -0.0192
 E34  C6   C  CR16  0  -0.319   1.4859   1.6405  -0.0086
 E34  C9   C  CR6   0   0.271   2.5588   0.7500  -0.0136
 E34  N12  N  NH2   0  -0.848   3.8633   1.1804   0.0215
 E34  C5   C  CR6   0   0.253   2.2923  -0.6399  -0.0031
 E34  N10  N  NH2   0  -0.863   3.3726  -1.5216  -0.0309
 E34  C2   C  CR16  0  -0.342   0.9796  -1.0724  -0.0223
 E34  H1   H  HCH2  0   0.232  -3.9854  -0.7022  -0.9814
 E34  H2   H  HCH2  0   0.232  -3.9577  -0.8892   0.7734
 E34  H3   H  HCH3  0   0.238  -5.6723   0.7587   0.0874
 E34  H4   H  HCH3  0   0.235  -4.4297   1.5616   1.0435
 E34  H5   H  HCH3  0   0.236  -4.4574   1.7480  -0.7176
 E34  H6   H  HCR6  0   0.252  -0.6239   1.9196  -0.0251
 E34  H7   H  HCR6  0   0.259   1.6857   2.7056  -0.0130
 E34  H8   H  HNH2  0   0.385   4.0050   2.1557  -0.1886
 E34  H9   H  HNH2  0   0.381   4.5293   0.5939  -0.4594
 E34  H10  H  HNH2  0   0.373   4.0862  -1.3090   0.6538
 E34  H11  H  HNH2  0   0.377   3.0974  -2.4873   0.0705
 E34  H12  H  HCR6  0   0.255   0.7849  -2.1384  -0.0155

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
 E34  N10  C5   single    1.395  0.020  1.395
 E34  O8   C4   double    1.212  0.020  1.212
 E34  C2   C5   aromatic  1.382  0.020  1.382
 E34  C2   C1   aromatic  1.399  0.020  1.399
 E34  C5   C9   aromatic  1.415  0.020  1.415
 E34  C4   C1   single    1.474  0.020  1.474
 E34  C4   O7   single    1.327  0.020  1.327
 E34  C1   C3   aromatic  1.392  0.020  1.392
 E34  C9   N12  single    1.374  0.020  1.374
 E34  C9   C6   aromatic  1.394  0.020  1.394
 E34  O7   C11  single    1.434  0.020  1.434
 E34  C11  C13  single    1.510  0.020  1.510
 E34  C3   C6   aromatic  1.384  0.020  1.384
 E34  C11  H1   single    0.970  0.020  1.090
 E34  C11  H2   single    0.970  0.020  1.090
 E34  C13  H3   single    0.970  0.020  1.090
 E34  C13  H4   single    0.970  0.020  1.090
 E34  C13  H5   single    0.970  0.020  1.090
 E34  C3   H6   single    0.930  0.020  1.080
 E34  C6   H7   single    0.930  0.020  1.080
 E34  N12  H8   single    0.890  0.020  1.040
 E34  N12  H9   single    0.890  0.020  1.040
 E34  N10  H10  single    0.890  0.020  1.040
 E34  N10  H11  single    0.890  0.020  1.040
 E34  C2   H12  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
 E34  C1   C4   O7   112.95  3.000
 E34  O7   C4   O8   122.95  3.000
 E34  C1   C4   O8   124.11  3.000
 E34  C11  O7   C4   118.07  3.000
 E34  H2   C11  H1   107.83  3.000
 E34  H2   C11  C13  110.89  3.000
 E34  H1   C11  C13  110.77  3.000
 E34  H2   C11  O7   109.87  3.000
 E34  H1   C11  O7   109.68  3.000
 E34  C13  C11  O7   107.80  3.000
 E34  H5   C13  H4   108.68  3.000
 E34  H5   C13  H3   107.83  3.000
 E34  H4   C13  H3   107.83  3.000
 E34  H5   C13  C11  111.68  3.000
 E34  H4   C13  C11  111.63  3.000
 E34  H3   C13  C11  109.04  3.000
 E34  C2   C1   C3   118.88  3.000
 E34  C3   C1   C4   122.88  3.000
 E34  C2   C1   C4   118.24  3.000
 E34  H6   C3   C6   118.86  3.000
 E34  H6   C3   C1   121.15  3.000
 E34  C6   C3   C1   119.98  3.000
 E34  H7   C6   C9   119.07  3.000
 E34  H7   C6   C3   119.50  3.000
 E34  C9   C6   C3   121.43  3.000
 E34  C5   C9   N12  119.09  3.000
 E34  N12  C9   C6   122.03  3.000
 E34  C5   C9   C6   118.84  3.000
 E34  H9   N12  H8   111.74  3.000
 E34  H9   N12  C9   115.61  3.000
 E34  H8   N12  C9   115.55  3.000
 E34  C2   C5   N10  122.52  3.000
 E34  C2   C5   C9   119.08  3.000
 E34  N10  C5   C9   118.35  3.000
 E34  H11  N10  H10  109.00  3.000
 E34  H11  N10  C5   113.06  3.000
 E34  H10  N10  C5   113.58  3.000
 E34  H12  C2   C5   118.58  3.000
 E34  H12  C2   C1   119.65  3.000
 E34  C5   C2   C1   121.77  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
 E34  CONST_01  C9   C5   C2   C1      0.00   0.0  0
 E34  CONST_02  C9   C6   C3   C1      0.00   0.0  0
 E34  CONST_03  C5   C2   C1   C3      0.00   0.0  0
 E34  CONST_04  C5   C9   C6   C3      0.00   0.0  0
 E34  CONST_05  C2   C5   C9   C6      0.00   0.0  0
 E34  CONST_06  C2   C1   C3   C6      0.00   0.0  0
 E34  CONST_07  C5   C2   C1   C4    180.00   0.0  0
 E34  CONST_08  C6   C3   C1   C4    180.00   0.0  0
 E34  CONST_09  N10  C5   C2   C1    180.00   0.0  0
 E34  CONST_10  N12  C9   C6   C3    180.00   0.0  0
 E34  CONST_11  N10  C5   C9   C6    180.00   0.0  0
 E34  CONST_12  C2   C5   C9   N12   180.00   0.0  0
 E34  CONST_13  H7   C6   C3   C1    180.00   0.0  0
 E34  CONST_14  H12  C2   C1   C3    180.00   0.0  0
 E34  CONST_15  H6   C3   C6   C9    180.00   0.0  0
 E34  CONST_19  H11  N10  C5   C9    180.00   0.0  0
 E34  Var_01    C2   C1   C4   O8     -2.64  30.0  2
 E34  Var_02    C1   C4   O7   C11  -179.98  30.0  1
 E34  Var_03    C13  C11  O7   C4    176.54  30.0  3
 E34  Var_04    H3   C13  C11  O7    179.90  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
 E34  plan-1  C4   0.020
 E34  plan-1  C1   0.020
 E34  plan-1  C3   0.020
 E34  plan-1  C6   0.020
 E34  plan-1  C9   0.020
 E34  plan-1  N12  0.020
 E34  plan-1  C5   0.020
 E34  plan-1  N10  0.020
 E34  plan-1  C2   0.020
 E34  plan-1  H6   0.020
 E34  plan-1  H7   0.020
 E34  plan-1  H12  0.020
 E34  plan-2  C9   0.020
 E34  plan-2  N12  0.020
 E34  plan-2  H8   0.020
 E34  plan-2  H9   0.020
 E34  plan-3  C5   0.020
 E34  plan-3  N10  0.020
 E34  plan-3  H10  0.020
 E34  plan-3  H11  0.020
 E34  plan-4  O8   0.020
 E34  plan-4  C4   0.020
 E34  plan-4  O7   0.020
 E34  plan-4  C1   0.020

