# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 03:51:16 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 3-fluoro-4-methoxyaniline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(N)cc1F
#
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
 71B  71B  3-fluoro-4-methoxyaniline  ligand  18  10  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_71B
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
 71B  C1  C  CH3   0  -0.435   3.0152   1.1582   0.0365
 71B  O1  O  O2    0  -0.473   2.2008   0.0056   0.0144
 71B  C2  C  CR6   0   0.204   0.8620   0.1876  -0.0065
 71B  C3  C  CR6   0   0.468   0.0676  -0.9576  -0.0138
 71B  C4  C  CR16  0  -0.476  -1.3062  -0.9168  -0.0349
 71B  C5  C  CR6   0   0.297  -1.9681   0.3176  -0.0489
 71B  C6  C  CR16  0  -0.327  -1.1895   1.4736  -0.0386
 71B  C7  C  CR16  0  -0.368   0.1995   1.4078  -0.0187
 71B  F8  F  F     0  -0.317   0.6813  -2.1524   0.0033
 71B  N9  N  NH2   0  -0.863  -3.3487   0.3742  -0.1281
 71B  H1  H  HCH3  0   0.258   4.0451   0.8100   0.0560
 71B  H2  H  HCH3  0   0.226   2.8715   1.7799  -0.8518
 71B  H3  H  HCH3  0   0.226   2.8350   1.7720   0.9236
 71B  H4  H  HCR6  0   0.279  -1.8647  -1.8455  -0.0402
 71B  H5  H  HCR6  0   0.261  -1.6679   2.4454  -0.0462
 71B  H6  H  HCR6  0   0.286   0.7581   2.3346  -0.0106
 71B  H7  H  HNH2  0   0.377  -3.8312  -0.4303   0.2405
 71B  H8  H  HNH2  0   0.377  -3.7578   1.2278   0.2182

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
 71B  C1  O1  single    1.411  0.020  1.411
 71B  F8  C3  single    1.343  0.020  1.343
 71B  C4  C3  aromatic  1.375  0.020  1.375
 71B  C4  C5  aromatic  1.401  0.020  1.401
 71B  C3  C2  aromatic  1.394  0.020  1.394
 71B  N9  C5  single    1.384  0.020  1.384
 71B  C5  C6  aromatic  1.394  0.020  1.394
 71B  C2  O1  single    1.351  0.020  1.351
 71B  C2  C7  aromatic  1.389  0.020  1.389
 71B  C6  C7  aromatic  1.391  0.020  1.391
 71B  C1  H1  single    0.970  0.020  1.090
 71B  C1  H2  single    0.970  0.020  1.090
 71B  C1  H3  single    0.970  0.020  1.090
 71B  C4  H4  single    0.930  0.020  1.080
 71B  C6  H5  single    0.930  0.020  1.080
 71B  C7  H6  single    0.930  0.020  1.080
 71B  N9  H7  single    0.890  0.020  1.040
 71B  N9  H8  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
 71B  H3  C1  H2  108.54  3.000
 71B  H3  C1  H1  108.74  3.000
 71B  H2  C1  H1  108.73  3.000
 71B  H3  C1  O1  112.08  3.000
 71B  H2  C1  O1  112.07  3.000
 71B  H1  C1  O1  106.58  3.000
 71B  C2  O1  C1  117.51  3.000
 71B  C7  C2  C3  116.75  3.000
 71B  C7  C2  O1  126.24  3.000
 71B  C3  C2  O1  117.01  3.000
 71B  F8  C3  C4  118.89  3.000
 71B  C4  C3  C2  123.05  3.000
 71B  F8  C3  C2  118.06  3.000
 71B  H4  C4  C5  120.77  3.000
 71B  H4  C4  C3  119.32  3.000
 71B  C5  C4  C3  119.91  3.000
 71B  N9  C5  C6  121.58  3.000
 71B  C6  C5  C4  117.83  3.000
 71B  N9  C5  C4  120.53  3.000
 71B  H5  C6  C7  118.93  3.000
 71B  H5  C6  C5  119.83  3.000
 71B  C7  C6  C5  121.25  3.000
 71B  H6  C7  C6  118.37  3.000
 71B  H6  C7  C2  120.42  3.000
 71B  C6  C7  C2  121.21  3.000
 71B  H8  N9  H7  110.86  3.000
 71B  H8  N9  C5  114.83  3.000
 71B  H7  N9  C5  115.08  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
 71B  CONST_01  C5  C4  C3  C2     0.00   0.0  0
 71B  CONST_02  C5  C6  C7  C2     0.00   0.0  0
 71B  CONST_03  C6  C5  C4  C3     0.00   0.0  0
 71B  CONST_04  C6  C7  C2  C3     0.00   0.0  0
 71B  CONST_05  C7  C2  C3  C4     0.00   0.0  0
 71B  CONST_06  C7  C6  C5  C4     0.00   0.0  0
 71B  CONST_07  C4  C3  C2  O1   180.00   0.0  0
 71B  CONST_08  C6  C7  C2  O1   180.00   0.0  0
 71B  CONST_09  N9  C5  C4  C3   180.00   0.0  0
 71B  CONST_10  F8  C3  C4  C5   180.00   0.0  0
 71B  CONST_11  F8  C3  C2  C7   180.00   0.0  0
 71B  CONST_12  N9  C5  C6  C7   180.00   0.0  0
 71B  CONST_13  H4  C4  C3  C2   180.00   0.0  0
 71B  CONST_14  H5  C6  C7  C2   180.00   0.0  0
 71B  CONST_15  H6  C7  C2  C3   180.00   0.0  0
 71B  Var_01    C3  C2  O1  C1  -179.34  30.0  2
 71B  Var_02    H1  C1  O1  C2   179.73  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
 71B  plan-1  O1  0.020
 71B  plan-1  C2  0.020
 71B  plan-1  C3  0.020
 71B  plan-1  C4  0.020
 71B  plan-1  C5  0.020
 71B  plan-1  C6  0.020
 71B  plan-1  C7  0.020
 71B  plan-1  F8  0.020
 71B  plan-1  N9  0.020
 71B  plan-1  H4  0.020
 71B  plan-1  H5  0.020
 71B  plan-1  H6  0.020
 71B  plan-2  C5  0.020
 71B  plan-2  N9  0.020
 71B  plan-2  H7  0.020
 71B  plan-2  H8  0.020

