# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:43:10 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 4-methoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)C(N)=O
#
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
 8ZX  8ZX  '4-methoxybenzamide       '  ligand  20  11  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8ZX
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
 8ZX  O1  O  O     0  -0.488   3.0666  -1.2712   0.4426
 8ZX  C4  C  C     0   0.487   2.5796  -0.1857   0.1493
 8ZX  N1  N  NH2   0  -0.818   3.3362   0.8858  -0.1403
 8ZX  C1  C  CR6   0  -0.066   1.1023   0.0093   0.1047
 8ZX  C3  C  CR16  0  -0.266   0.4905   1.2639   0.1743
 8ZX  C6  C  CR16  0  -0.328  -0.8833   1.3890   0.1491
 8ZX  C7  C  CR6   0   0.389  -1.6922   0.2533   0.0489
 8ZX  O2  O  O2    0  -0.464  -3.0152   0.4664   0.0272
 8ZX  C8  C  CH3   0  -0.440  -3.8848  -0.6482  -0.0570
 8ZX  C5  C  CR16  0  -0.372  -1.0951  -1.0054  -0.0165
 8ZX  C2  C  CR16  0  -0.253   0.2863  -1.1135   0.0212
 8ZX  H1  H  HNH2  0   0.403   4.3390   0.7950  -0.1498
 8ZX  H2  H  HNH2  0   0.411   2.9561   1.7303  -0.5297
 8ZX  H3  H  HCR6  0   0.258   1.0794   2.1669   0.2742
 8ZX  H4  H  HCR6  0   0.270  -1.3420   2.3675   0.2151
 8ZX  H5  H  HCH3  0   0.233  -3.7387  -1.2097  -0.9828
 8ZX  H6  H  HCH3  0   0.233  -3.7603  -1.3258   0.7908
 8ZX  H7  H  HCH3  0   0.263  -4.8960  -0.2502  -0.0440
 8ZX  H8  H  HCR6  0   0.284  -1.6877  -1.9065  -0.0938
 8ZX  H9  H  HCR6  0   0.264   0.7314  -2.0985  -0.0256

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
 8ZX  C6  C3  aromatic  1.380  0.020  1.380
 8ZX  C6  C7  aromatic  1.398  0.020  1.398
 8ZX  O2  C7  single    1.340  0.020  1.340
 8ZX  O2  C8  single    1.416  0.020  1.416
 8ZX  C3  C1  aromatic  1.397  0.020  1.397
 8ZX  C7  C5  aromatic  1.395  0.020  1.395
 8ZX  N1  C4  single    1.343  0.020  1.343
 8ZX  C1  C4  single    1.491  0.020  1.491
 8ZX  C1  C2  aromatic  1.391  0.020  1.391
 8ZX  C5  C2  aromatic  1.386  0.020  1.386
 8ZX  C4  O1  double    1.225  0.020  1.225
 8ZX  N1  H1  single    0.860  0.020  1.020
 8ZX  N1  H2  single    0.860  0.020  1.020
 8ZX  C3  H3  single    0.930  0.020  1.080
 8ZX  C6  H4  single    0.930  0.020  1.080
 8ZX  C8  H5  single    0.970  0.020  1.090
 8ZX  C8  H6  single    0.970  0.020  1.090
 8ZX  C8  H7  single    0.970  0.020  1.090
 8ZX  C5  H8  single    0.930  0.020  1.080
 8ZX  C2  H9  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
 8ZX  C1  C4  N1  116.58  3.000
 8ZX  C1  C4  O1  121.12  3.000
 8ZX  N1  C4  O1  122.30  3.000
 8ZX  H2  N1  H1  116.67  3.000
 8ZX  H2  N1  C4  122.75  3.000
 8ZX  H1  N1  C4  119.41  3.000
 8ZX  C2  C1  C3  118.10  3.000
 8ZX  C2  C1  C4  118.54  3.000
 8ZX  C3  C1  C4  123.35  3.000
 8ZX  H3  C3  C6  117.88  3.000
 8ZX  H3  C3  C1  121.01  3.000
 8ZX  C6  C3  C1  121.09  3.000
 8ZX  H4  C6  C7  119.57  3.000
 8ZX  H4  C6  C3  120.18  3.000
 8ZX  C7  C6  C3  120.25  3.000
 8ZX  C5  C7  O2  124.43  3.000
 8ZX  C5  C7  C6  119.27  3.000
 8ZX  O2  C7  C6  116.31  3.000
 8ZX  C8  O2  C7  118.81  3.000
 8ZX  H7  C8  H6  108.90  3.000
 8ZX  H7  C8  H5  108.83  3.000
 8ZX  H6  C8  H5  108.88  3.000
 8ZX  H7  C8  O2  106.41  3.000
 8ZX  H6  C8  O2  111.84  3.000
 8ZX  H5  C8  O2  111.88  3.000
 8ZX  H8  C5  C2  118.89  3.000
 8ZX  H8  C5  C7  121.39  3.000
 8ZX  C2  C5  C7  119.72  3.000
 8ZX  H9  C2  C5  118.68  3.000
 8ZX  H9  C2  C1  119.75  3.000
 8ZX  C5  C2  C1  121.57  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
 8ZX  CONST_01  C7  C6  C3  C1    0.00   0.0  0
 8ZX  CONST_02  C7  C5  C2  C1    0.00   0.0  0
 8ZX  CONST_03  C5  C7  C6  C3    0.00   0.0  0
 8ZX  CONST_04  C5  C2  C1  C3    0.00   0.0  0
 8ZX  CONST_05  C2  C1  C3  C6    0.00   0.0  0
 8ZX  CONST_06  C2  C5  C7  C6    0.00   0.0  0
 8ZX  CONST_07  C6  C3  C1  C4  180.00   0.0  0
 8ZX  CONST_08  C5  C2  C1  C4  180.00   0.0  0
 8ZX  CONST_09  O2  C7  C6  C3  180.00   0.0  0
 8ZX  CONST_10  C2  C5  C7  O2  180.00   0.0  0
 8ZX  CONST_11  H4  C6  C3  C1  180.00   0.0  0
 8ZX  CONST_12  H8  C5  C2  C1  180.00   0.0  0
 8ZX  CONST_13  H9  C2  C1  C3  180.00   0.0  0
 8ZX  CONST_14  H3  C3  C6  C7  180.00   0.0  0
 8ZX  CONST_15  H1  N1  C4  C1  180.00   0.0  0
 8ZX  CONST_16  H2  N1  C4  C1    0.00   0.0  0
 8ZX  Var_01    C3  C1  C4  O1  160.28  30.0  2
 8ZX  Var_02    C5  C7  O2  C8    0.52  30.0  2
 8ZX  Var_03    H5  C8  O2  C7  -62.16  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
 8ZX  plan-1  C4  0.020
 8ZX  plan-1  C1  0.020
 8ZX  plan-1  C3  0.020
 8ZX  plan-1  C6  0.020
 8ZX  plan-1  C7  0.020
 8ZX  plan-1  O2  0.020
 8ZX  plan-1  C5  0.020
 8ZX  plan-1  C2  0.020
 8ZX  plan-1  H3  0.020
 8ZX  plan-1  H4  0.020
 8ZX  plan-1  H8  0.020
 8ZX  plan-1  H9  0.020
 8ZX  plan-2  O1  0.020
 8ZX  plan-2  C4  0.020
 8ZX  plan-2  N1  0.020
 8ZX  plan-2  C1  0.020
 8ZX  plan-2  H1  0.020
 8ZX  plan-2  H2  0.020

