# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 07:31:56 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-methoxy-4-nitrophenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1O)[N](=O)=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
 F0M  F0M  '2-methoxy-4-nitrophenol  '  ligand  19  12  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_F0M
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
 F0M  C1  C  CH3   0  -0.438  -2.0634   2.5143  -0.0900
 F0M  C2  C  CR6   0   0.321  -1.2064   0.2996  -0.0722
 F0M  C3  C  CR6   0   0.321  -1.5182  -1.0769  -0.1002
 F0M  C4  C  CR16  0  -0.342  -0.4957  -2.0131  -0.0746
 F0M  C5  C  CR16  0  -0.284   0.8283  -1.6122  -0.0224
 F0M  C6  C  CR6   0   0.254   1.1167  -0.2589   0.0038
 F0M  C7  C  CR16  0  -0.417   0.1095   0.7069  -0.0207
 F0M  O3  O  O     0  -0.391   3.3603  -0.6716   0.0732
 F0M  O1  O  O2    0  -0.484  -2.2748   1.1139  -0.0991
 F0M  N1  N  N     0   0.326   2.4931   0.1738   0.0580
 F0M  O2  O  O     0  -0.391   2.7208   1.3633   0.0855
 F0M  O4  O  OH1   0  -0.605  -2.7833  -1.4960  -0.1489
 F0M  H1  H  HCH3  0   0.238  -1.4907   2.8388  -0.9620
 F0M  H2  H  HCH3  0   0.270  -3.0469   2.9745  -0.1206
 F0M  H3  H  HCH3  0   0.238  -1.5473   2.8354   0.8180
 F0M  H4  H  HCR6  0   0.287  -0.7420  -3.0665  -0.0962
 F0M  H5  H  HCR6  0   0.296   1.6101  -2.3562  -0.0031
 F0M  H6  H  HCR6  0   0.318   0.3622   1.7571   0.0013
 F0M  H7  H  HOH1  0   0.482  -3.3924  -0.7458  -0.1647

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
 F0M  O3  N1  double    1.211  0.020  1.211
 F0M  N1  O2  double    1.211  0.020  1.211
 F0M  N1  C6  single    1.444  0.020  1.444
 F0M  C5  C6  aromatic  1.384  0.020  1.384
 F0M  C5  C4  aromatic  1.384  0.020  1.384
 F0M  C6  C7  aromatic  1.396  0.020  1.396
 F0M  C4  C3  aromatic  1.387  0.020  1.387
 F0M  C7  C2  aromatic  1.378  0.020  1.378
 F0M  C3  C2  aromatic  1.412  0.020  1.412
 F0M  C3  O4  single    1.334  0.020  1.334
 F0M  C1  O1  single    1.416  0.020  1.416
 F0M  C2  O1  single    1.344  0.020  1.344
 F0M  C1  H1  single    0.970  0.020  1.090
 F0M  C1  H2  single    0.970  0.020  1.090
 F0M  C1  H3  single    0.970  0.020  1.090
 F0M  C4  H4  single    0.930  0.020  1.080
 F0M  C5  H5  single    0.930  0.020  1.080
 F0M  C7  H6  single    0.930  0.020  1.080
 F0M  O4  H7  single    0.850  0.020  0.980

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
 F0M  H3  C1  H2  109.06  3.000
 F0M  H3  C1  H1  109.17  3.000
 F0M  H2  C1  H1  109.04  3.000
 F0M  H3  C1  O1  111.50  3.000
 F0M  H2  C1  O1  106.47  3.000
 F0M  H1  C1  O1  111.52  3.000
 F0M  O1  C2  C7  125.51  3.000
 F0M  O1  C2  C3  114.51  3.000
 F0M  C7  C2  C3  119.98  3.000
 F0M  O4  C3  C4  119.21  3.000
 F0M  O4  C3  C2  121.11  3.000
 F0M  C4  C3  C2  119.67  3.000
 F0M  H4  C4  C5  120.02  3.000
 F0M  H4  C4  C3  119.28  3.000
 F0M  C5  C4  C3  120.70  3.000
 F0M  H5  C5  C6  121.52  3.000
 F0M  H5  C5  C4  119.59  3.000
 F0M  C6  C5  C4  118.89  3.000
 F0M  N1  C6  C7  118.77  3.000
 F0M  C7  C6  C5  121.74  3.000
 F0M  N1  C6  C5  119.50  3.000
 F0M  H6  C7  C6  120.23  3.000
 F0M  H6  C7  C2  120.74  3.000
 F0M  C6  C7  C2  119.02  3.000
 F0M  C2  O1  C1  118.71  3.000
 F0M  O2  N1  O3  123.40  3.000
 F0M  O2  N1  C6  118.32  3.000
 F0M  O3  N1  C6  118.29  3.000
 F0M  H7  O4  C3  110.76  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
 F0M  CONST_01  C5  C6  C7  C2    0.00   0.0  0
 F0M  CONST_02  C5  C4  C3  C2    0.00   0.0  0
 F0M  CONST_03  C6  C5  C4  C3    0.00   0.0  0
 F0M  CONST_04  C6  C7  C2  C3    0.00   0.0  0
 F0M  CONST_05  C7  C6  C5  C4    0.00   0.0  0
 F0M  CONST_06  C7  C2  C3  C4    0.00   0.0  0
 F0M  CONST_07  N1  C6  C7  C2  180.00   0.0  0
 F0M  CONST_08  N1  C6  C5  C4  180.00   0.0  0
 F0M  CONST_09  O1  C2  C3  C4  180.00   0.0  0
 F0M  CONST_10  O4  C3  C4  C5  180.00   0.0  0
 F0M  CONST_11  O1  C2  C7  C6  180.00   0.0  0
 F0M  CONST_12  O4  C3  C2  C7  180.00   0.0  0
 F0M  CONST_13  H4  C4  C3  C2  180.00   0.0  0
 F0M  CONST_14  H5  C5  C4  C3  180.00   0.0  0
 F0M  CONST_15  H6  C7  C2  C3  180.00   0.0  0
 F0M  CONST_16  O3  N1  C6  C5    0.00   0.0  0
 F0M  CONST_17  O2  N1  C6  C5  180.00   0.0  0
 F0M  CONST_18  O3  N1  C6  C7  180.00   0.0  0
 F0M  CONST_19  O2  N1  C6  C7    0.00   0.0  0
 F0M  Var_01    C7  C2  O1  C1    0.76  30.0  2
 F0M  Var_02    H1  C1  O1  C2   60.88  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
 F0M  plan-1  C2  0.020
 F0M  plan-1  C3  0.020
 F0M  plan-1  C4  0.020
 F0M  plan-1  C5  0.020
 F0M  plan-1  C6  0.020
 F0M  plan-1  C7  0.020
 F0M  plan-1  O1  0.020
 F0M  plan-1  N1  0.020
 F0M  plan-1  O4  0.020
 F0M  plan-1  H4  0.020
 F0M  plan-1  H5  0.020
 F0M  plan-1  H6  0.020
 F0M  plan-2  C6  0.020
 F0M  plan-2  O3  0.020
 F0M  plan-2  N1  0.020
 F0M  plan-2  O2  0.020

