# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 22:06:01 2021
#   Inital geometry file: a 54 line input string
#   Ligand name: 4-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(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
 SW7  SW7  '4-methylbenzamide        '  ligand  19  10  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SW7
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
 SW7  C4  C  CR6   0  -0.057  50.8563  113.2588  30.1723
 SW7  C5  C  CR16  0  -0.267  51.7385  113.6677  31.1699
 SW7  C6  C  CR16  0  -0.287  51.3286  114.5591  32.1502
 SW7  C7  C  C     0   0.485  51.2431  112.3198  29.0760
 SW7  N   N  NH2   0  -0.815  52.3128  111.5414  29.3050
 SW7  O   O  O     0  -0.484  50.6114  112.2767  28.0282
 SW7  C1  C  CR6   0   0.099  50.0306  115.0622  32.1694
 SW7  C2  C  CR16  0  -0.284  49.1552  114.6553  31.1625
 SW7  C3  C  CR16  0  -0.254  49.5618  113.7751  30.1753
 SW7  H1  H  HCR6  0   0.256  52.7645  113.3220  31.1867
 SW7  H2  H  HCR6  0   0.255  52.0356  114.8739  32.9083
 SW7  H3  H  HNH2  0   0.404  52.5954  110.8724  28.6075
 SW7  H4  H  HNH2  0   0.412  52.7396  111.4576  30.2106
 SW7  H5  H  HCH3  0   0.253  48.9811  115.4737  33.9938
 SW7  H6  H  HCH3  0   0.247  50.4244  116.4519  33.7650
 SW7  H7  H  HCH3  0   0.248  48.9581  116.8015  32.8460
 SW7  H8  H  HCR6  0   0.253  48.1413  115.0369  31.1482
 SW7  H9  H  HCR6  0   0.258  48.8636  113.4814  29.4028
 SW7  C   C  CH3   0  -0.723  49.5790  116.0007  33.2477

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
 SW7  O   C7  double    1.224  0.020  1.224
 SW7  C7  N   single    1.343  0.020  1.343
 SW7  C7  C4  single    1.494  0.020  1.494
 SW7  C3  C4  aromatic  1.394  0.020  1.394
 SW7  C3  C2  aromatic  1.384  0.020  1.384
 SW7  C4  C5  aromatic  1.393  0.020  1.393
 SW7  C2  C1  aromatic  1.395  0.020  1.395
 SW7  C5  C6  aromatic  1.387  0.020  1.387
 SW7  C1  C6  aromatic  1.392  0.020  1.392
 SW7  C1  C   single    1.499  0.020  1.499
 SW7  C5  H1  single    0.930  0.020  1.080
 SW7  C6  H2  single    0.930  0.020  1.080
 SW7  N   H3  single    0.860  0.020  1.020
 SW7  N   H4  single    0.860  0.020  1.020
 SW7  C   H5  single    0.970  0.020  1.090
 SW7  C   H6  single    0.970  0.020  1.090
 SW7  C   H7  single    0.970  0.020  1.090
 SW7  C2  H8  single    0.930  0.020  1.080
 SW7  C3  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
 SW7  C3  C4  C7  118.34  3.000
 SW7  C3  C4  C5  118.55  3.000
 SW7  C7  C4  C5  123.09  3.000
 SW7  H1  C5  C6  118.31  3.000
 SW7  H1  C5  C4  121.15  3.000
 SW7  C6  C5  C4  120.51  3.000
 SW7  H2  C6  C1  119.59  3.000
 SW7  H2  C6  C5  119.24  3.000
 SW7  C1  C6  C5  121.17  3.000
 SW7  O   C7  N   122.46  3.000
 SW7  N   C7  C4  116.44  3.000
 SW7  O   C7  C4  121.10  3.000
 SW7  H4  N   H3  116.73  3.000
 SW7  H4  N   C7  122.73  3.000
 SW7  H3  N   C7  119.38  3.000
 SW7  C2  C1  C   120.84  3.000
 SW7  C   C1  C6  121.13  3.000
 SW7  C2  C1  C6  118.02  3.000
 SW7  H8  C2  C3  119.32  3.000
 SW7  H8  C2  C1  119.62  3.000
 SW7  C3  C2  C1  121.07  3.000
 SW7  H9  C3  C2  119.50  3.000
 SW7  H9  C3  C4  119.83  3.000
 SW7  C2  C3  C4  120.68  3.000
 SW7  H7  C   H6  108.24  3.000
 SW7  H7  C   H5  107.13  3.000
 SW7  H6  C   H5  107.48  3.000
 SW7  H7  C   C1  111.50  3.000
 SW7  H6  C   C1  111.54  3.000
 SW7  H5  C   C1  110.75  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
 SW7  CONST_01  C1  C2  C3  C4     0.00   0.0  0
 SW7  CONST_02  C1  C6  C5  C4     0.00   0.0  0
 SW7  CONST_03  C2  C3  C4  C5     0.00   0.0  0
 SW7  CONST_04  C2  C1  C6  C5     0.00   0.0  0
 SW7  CONST_05  C3  C4  C5  C6     0.00   0.0  0
 SW7  CONST_06  C3  C2  C1  C6     0.00   0.0  0
 SW7  CONST_07  C   C1  C6  C5   180.00   0.0  0
 SW7  CONST_08  C7  C4  C5  C6   180.00   0.0  0
 SW7  CONST_09  C2  C3  C4  C7   180.00   0.0  0
 SW7  CONST_10  C3  C2  C1  C    180.00   0.0  0
 SW7  CONST_11  H8  C2  C3  C4   180.00   0.0  0
 SW7  CONST_12  H2  C6  C5  C4   180.00   0.0  0
 SW7  CONST_13  H9  C3  C4  C5   180.00   0.0  0
 SW7  CONST_14  H1  C5  C6  C1   180.00   0.0  0
 SW7  CONST_15  H3  N   C7  C4   180.00   0.0  0
 SW7  CONST_16  H4  N   C7  C4     0.00   0.0  0
 SW7  Var_01    O   C7  C4  C5  -158.61  30.0  2
 SW7  Var_02    H5  C   C1  C6  -101.70  30.0  2

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
 SW7  plan-1  C4  0.020
 SW7  plan-1  C5  0.020
 SW7  plan-1  C6  0.020
 SW7  plan-1  C7  0.020
 SW7  plan-1  C1  0.020
 SW7  plan-1  C2  0.020
 SW7  plan-1  C3  0.020
 SW7  plan-1  H1  0.020
 SW7  plan-1  H2  0.020
 SW7  plan-1  H8  0.020
 SW7  plan-1  H9  0.020
 SW7  plan-1  C   0.020
 SW7  plan-2  C4  0.020
 SW7  plan-2  C7  0.020
 SW7  plan-2  N   0.020
 SW7  plan-2  O   0.020
 SW7  plan-2  H3  0.020
 SW7  plan-2  H4  0.020

