# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 13:25:26 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3-methoxybenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1)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
 3MB  3MB  '3-methoxybenzamide       '  ligand  20  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3MB
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
 3MB  C3   C  CR6   0   0.405   0.1421   0.0056   1.4240
 3MB  O3   O  O2    0  -0.470   1.0485  -0.0759   2.4146
 3MB  C7   C  CH3   0  -0.438   0.5856  -0.1421   3.7494
 3MB  C2   C  CR16  0  -0.369   0.6544   0.0605   0.1281
 3MB  C1   C  CR6   0  -0.024  -0.1960   0.1236  -0.9652
 3MB  C    C  C     0   0.489   0.4260   0.1866  -2.3269
 3MB  O    O  O     0  -0.480   1.5667   0.6004  -2.4818
 3MB  N    N  NH2   0  -0.811  -0.3406  -0.2311  -3.3451
 3MB  C6   C  CR16  0  -0.309  -1.5776   0.1601  -0.7694
 3MB  C5   C  CR16  0  -0.228  -2.0806   0.1232   0.5194
 3MB  C4   C  CR16  0  -0.379  -1.2369   0.0418   1.6206
 3MB  H71  H  HCH3  0   0.261   1.4681  -0.2289   4.3782
 3MB  H72  H  HCH3  0   0.230   0.0355   0.7582   4.0357
 3MB  H73  H  HCH3  0   0.230  -0.0528  -1.0134   3.9165
 3MB  H2   H  HCR6  0   0.267   1.7274   0.0427  -0.0153
 3MB  HN1  H  HNH2  0   0.406   0.0335  -0.2342  -4.2801
 3MB  HN2  H  HNH2  0   0.413  -1.2140  -0.7075  -3.2038
 3MB  H6   H  HCR6  0   0.257  -2.2635   0.2428  -1.6017
 3MB  H5   H  HCR6  0   0.267  -3.1501   0.1633   0.6787
 3MB  H4   H  HCR6  0   0.286  -1.6682   0.0120   2.6120

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
 3MB  C3  O3   single    1.345  0.020  1.345
 3MB  C3  C2   aromatic  1.395  0.020  1.395
 3MB  C3  C4   aromatic  1.393  0.020  1.393
 3MB  O3  C7   single    1.414  0.020  1.414
 3MB  C7  H71  single    0.970  0.020  1.090
 3MB  C7  H72  single    0.970  0.020  1.090
 3MB  C7  H73  single    0.970  0.020  1.090
 3MB  C2  C1   aromatic  1.387  0.020  1.387
 3MB  C2  H2   single    0.930  0.020  1.080
 3MB  C1  C    single    1.498  0.020  1.498
 3MB  C1  C6   aromatic  1.396  0.020  1.396
 3MB  C   O    double    1.223  0.020  1.223
 3MB  C   N    single    1.341  0.020  1.341
 3MB  N   HN1  single    0.860  0.020  1.020
 3MB  N   HN2  single    0.860  0.020  1.020
 3MB  C6  C5   aromatic  1.384  0.020  1.384
 3MB  C6  H6   single    0.930  0.020  1.080
 3MB  C5  C4   aromatic  1.390  0.020  1.390
 3MB  C5  H5   single    0.930  0.020  1.080
 3MB  C4  H4   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
 3MB  C4   C3  C2   119.58  3.000
 3MB  C4   C3  O3   124.37  3.000
 3MB  C2   C3  O3   116.05  3.000
 3MB  C7   O3  C3   118.51  3.000
 3MB  H73  C7  H72  108.82  3.000
 3MB  H73  C7  H71  108.79  3.000
 3MB  H72  C7  H71  108.83  3.000
 3MB  H73  C7  O3   111.89  3.000
 3MB  H72  C7  O3   111.92  3.000
 3MB  H71  C7  O3   106.50  3.000
 3MB  H2   C2  C1   120.27  3.000
 3MB  H2   C2  C3   119.11  3.000
 3MB  C1   C2  C3   120.61  3.000
 3MB  C6   C1  C    122.50  3.000
 3MB  C6   C1  C2   119.85  3.000
 3MB  C    C1  C2   117.64  3.000
 3MB  N    C   O    122.83  3.000
 3MB  N    C   C1   116.07  3.000
 3MB  O    C   C1   121.10  3.000
 3MB  HN2  N   HN1  116.87  3.000
 3MB  HN2  N   C    122.53  3.000
 3MB  HN1  N   C    119.57  3.000
 3MB  H6   C6  C5   119.22  3.000
 3MB  H6   C6  C1   121.45  3.000
 3MB  C5   C6  C1   119.32  3.000
 3MB  H5   C5  C4   119.06  3.000
 3MB  H5   C5  C6   119.69  3.000
 3MB  C4   C5  C6   121.25  3.000
 3MB  H4   C4  C5   119.07  3.000
 3MB  H4   C4  C3   121.55  3.000
 3MB  C5   C4  C3   119.38  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
 3MB  CONST_01  C6   C1  C2  C3     0.00   0.0  0
 3MB  CONST_02  C6   C5  C4  C3     0.00   0.0  0
 3MB  CONST_03  C5   C4  C3  C2     0.00   0.0  0
 3MB  CONST_04  C5   C6  C1  C2     0.00   0.0  0
 3MB  CONST_05  C4   C3  C2  C1     0.00   0.0  0
 3MB  CONST_06  C4   C5  C6  C1     0.00   0.0  0
 3MB  CONST_07  C    C1  C2  C3   180.00   0.0  0
 3MB  CONST_08  C1   C2  C3  O3   180.00   0.0  0
 3MB  CONST_09  C5   C4  C3  O3   180.00   0.0  0
 3MB  CONST_10  C5   C6  C1  C    180.00   0.0  0
 3MB  CONST_11  H5   C5  C4  C3   180.00   0.0  0
 3MB  CONST_12  H4   C4  C3  C2   180.00   0.0  0
 3MB  CONST_13  H6   C6  C1  C2   180.00   0.0  0
 3MB  CONST_14  H2   C2  C1  C6   180.00   0.0  0
 3MB  CONST_15  HN1  N   C   C1   180.00   0.0  0
 3MB  CONST_16  HN2  N   C   C1     0.00   0.0  0
 3MB  Var_01    C2   C3  O3  C7  -179.64  30.0  2
 3MB  Var_02    O    C   C1  C2   -23.39  30.0  2
 3MB  Var_03    H71  C7  O3  C3   178.51  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
 3MB  plan-1  C3   0.020
 3MB  plan-1  O3   0.020
 3MB  plan-1  C2   0.020
 3MB  plan-1  C1   0.020
 3MB  plan-1  C    0.020
 3MB  plan-1  C6   0.020
 3MB  plan-1  C5   0.020
 3MB  plan-1  C4   0.020
 3MB  plan-1  H2   0.020
 3MB  plan-1  H6   0.020
 3MB  plan-1  H5   0.020
 3MB  plan-1  H4   0.020
 3MB  plan-2  C1   0.020
 3MB  plan-2  C    0.020
 3MB  plan-2  O    0.020
 3MB  plan-2  N    0.020
 3MB  plan-2  HN1  0.020
 3MB  plan-2  HN2  0.020

