# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 19:21:14 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (4-methoxycarbonylphenyl)methylazanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1ccc(C[NH3+])cc1
#
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
 8G2  8G2  (4-methoxycarbonylphenyl)methylazanium  ligand  24  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_8G2
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
 8G2  C4   C  CR16  0  -0.263   1.2617   1.2001  -0.3584
 8G2  C5   C  CR6   0   0.090   2.0769   0.0738  -0.3679
 8G2  C6   C  CR16  0  -0.264   1.5024  -1.1872  -0.2391
 8G2  C7   C  CR16  0  -0.240   0.1324  -1.3190  -0.0987
 8G2  C8   C  CH2   0  -0.403   3.5635   0.2155  -0.4931
 8G2  O1   O  O     0  -0.442  -2.6702  -1.4710   0.1741
 8G2  O    O  O2    0  -0.455  -2.8229   0.7498   0.0315
 8G2  C    C  CH3   0  -0.423  -4.2442   0.6819   0.1591
 8G2  C2   C  CR6   0  -0.085  -0.6841  -0.1904  -0.0901
 8G2  C3   C  CR16  0  -0.250  -0.1113   1.0726  -0.2223
 8G2  N    N  NT3   1  -0.769   4.2026   0.2235   0.8536
 8G2  H7   H  HCR6  0   0.273   1.6983   2.1854  -0.4661
 8G2  H8   H  HCR6  0   0.274   2.1274  -2.0720  -0.2556
 8G2  H9   H  HCR6  0   0.270  -0.3027  -2.3042  -0.0004
 8G2  H11  H  HCH2  0   0.320   4.0067  -0.6113  -1.0427
 8G2  H10  H  HCH2  0   0.319   3.8454   1.1478  -0.9757
 8G2  H4   H  HCH3  0   0.255  -4.5946   1.7086   0.1164
 8G2  H3   H  HCH3  0   0.243  -4.6876   0.1122  -0.6569
 8G2  H5   H  HCH3  0   0.243  -4.5351   0.2374   1.1101
 8G2  H6   H  HCR6  0   0.272  -0.7243   1.9629  -0.2227
 8G2  H2   H  HNT3  0   0.482   5.2155   0.3222   0.7801
 8G2  H    H  HNT3  0   0.475   3.8678   0.9948   1.4305
 8G2  H1   H  HNT3  0   0.475   4.0231  -0.6384   1.3686
 8G2  C1   C  C     0   0.600  -2.1518  -0.3880   0.0532

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
 8G2  C8  C5   single    1.499  0.020  1.499
 8G2  C8  N    single    1.491  0.020  1.491
 8G2  C5  C4   aromatic  1.390  0.020  1.390
 8G2  C5  C6   aromatic  1.392  0.020  1.392
 8G2  C4  C3   aromatic  1.386  0.020  1.386
 8G2  C6  C7   aromatic  1.384  0.020  1.384
 8G2  C3  C2   aromatic  1.393  0.020  1.393
 8G2  C7  C2   aromatic  1.393  0.020  1.393
 8G2  C2  C1   single    1.488  0.020  1.488
 8G2  C1  O    single    1.321  0.020  1.321
 8G2  C1  O1   double    1.207  0.020  1.207
 8G2  O   C    single    1.429  0.020  1.429
 8G2  C4  H7   single    0.930  0.020  1.080
 8G2  C6  H8   single    0.930  0.020  1.080
 8G2  C7  H9   single    0.930  0.020  1.080
 8G2  C8  H11  single    0.970  0.020  1.090
 8G2  C8  H10  single    0.970  0.020  1.090
 8G2  C   H4   single    0.970  0.020  1.090
 8G2  C   H3   single    0.970  0.020  1.090
 8G2  C   H5   single    0.970  0.020  1.090
 8G2  C3  H6   single    0.930  0.020  1.080
 8G2  N   H2   single    0.890  0.020  1.040
 8G2  N   H    single    0.860  0.020  1.020
 8G2  N   H1   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
 8G2  H7   C4  C3   119.53  3.000
 8G2  H7   C4  C5   119.99  3.000
 8G2  C3   C4  C5   120.47  3.000
 8G2  C8   C5  C6   120.19  3.000
 8G2  C6   C5  C4   119.43  3.000
 8G2  C8   C5  C4   120.37  3.000
 8G2  H8   C6  C7   119.67  3.000
 8G2  H8   C6  C5   120.03  3.000
 8G2  C7   C6  C5   120.30  3.000
 8G2  H9   C7  C2   120.11  3.000
 8G2  H9   C7  C6   119.63  3.000
 8G2  C2   C7  C6   120.26  3.000
 8G2  H10  C8  H11  108.78  3.000
 8G2  H10  C8  N    106.58  3.000
 8G2  H11  C8  N    106.62  3.000
 8G2  H10  C8  C5   112.05  3.000
 8G2  H11  C8  C5   112.01  3.000
 8G2  N    C8  C5   110.51  3.000
 8G2  C    O   C1   117.58  3.000
 8G2  H5   C   H3   109.38  3.000
 8G2  H5   C   H4   109.51  3.000
 8G2  H3   C   H4   109.49  3.000
 8G2  H5   C   O    111.29  3.000
 8G2  H3   C   O    111.28  3.000
 8G2  H4   C   O    105.83  3.000
 8G2  C3   C2  C1   122.35  3.000
 8G2  C1   C2  C7   118.11  3.000
 8G2  C3   C2  C7   119.54  3.000
 8G2  H6   C3  C2   120.90  3.000
 8G2  H6   C3  C4   119.09  3.000
 8G2  C2   C3  C4   120.01  3.000
 8G2  H1   N   H    107.20  3.000
 8G2  H1   N   H2   107.03  3.000
 8G2  H    N   H2   107.07  3.000
 8G2  H1   N   C8   112.10  3.000
 8G2  H    N   C8   111.98  3.000
 8G2  H2   N   C8   111.17  3.000
 8G2  C2   C1  O    112.66  3.000
 8G2  O    C1  O1   123.80  3.000
 8G2  C2   C1  O1   123.54  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
 8G2  CONST_01  C7  C6  C5  C4     0.00   0.0  0
 8G2  CONST_02  C7  C2  C3  C4     0.00   0.0  0
 8G2  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 8G2  CONST_04  C2  C7  C6  C5     0.00   0.0  0
 8G2  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 8G2  CONST_06  C3  C2  C7  C6     0.00   0.0  0
 8G2  CONST_07  C1  C2  C3  C4   180.00   0.0  0
 8G2  CONST_08  C1  C2  C7  C6   180.00   0.0  0
 8G2  CONST_09  C8  C5  C6  C7   180.00   0.0  0
 8G2  CONST_10  C3  C4  C5  C8   180.00   0.0  0
 8G2  CONST_11  H8  C6  C5  C4   180.00   0.0  0
 8G2  CONST_12  H6  C3  C4  C5   180.00   0.0  0
 8G2  CONST_13  H9  C7  C6  C5   180.00   0.0  0
 8G2  CONST_14  H7  C4  C5  C6   180.00   0.0  0
 8G2  Var_01    N   C8  C5  C4    94.52  30.0  3
 8G2  Var_02    O   C1  C2  C7  -179.22  30.0  2
 8G2  Var_03    C2  C1  O   C    179.89  30.0  1
 8G2  Var_04    H2  N   C8  C5  -179.85  30.0  3
 8G2  Var_05    H4  C   O   C1  -179.95  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
 8G2  plan-1  C4  0.020
 8G2  plan-1  C5  0.020
 8G2  plan-1  C6  0.020
 8G2  plan-1  C7  0.020
 8G2  plan-1  C8  0.020
 8G2  plan-1  C2  0.020
 8G2  plan-1  C3  0.020
 8G2  plan-1  H7  0.020
 8G2  plan-1  H8  0.020
 8G2  plan-1  H9  0.020
 8G2  plan-1  H6  0.020
 8G2  plan-1  C1  0.020
 8G2  plan-2  O1  0.020
 8G2  plan-2  O   0.020
 8G2  plan-2  C2  0.020
 8G2  plan-2  C1  0.020

