# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:43:45 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: (2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(/C=C/C(O)=O)cc1O
#
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
 4FE  4FE  '(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoic acid'  ligand  23  14  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FE
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
 4FE  C8   C  CH3    0  -0.432   4.3904   1.6437  -0.0681
 4FE  O4   O  O2     0  -0.487   3.8044   0.3578  -0.1191
 4FE  C5   C  CR6    0   0.284   2.4584   0.2618  -0.0921
 4FE  C6   C  CR16   0  -0.354   1.5719   1.3290  -0.0430
 4FE  C7   C  CR16   0  -0.339   0.2020   1.1055  -0.0159
 4FE  C2   C  CR6    0   0.145  -0.3132  -0.1888  -0.0372
 4FE  C3   C  CR16   0  -0.409   0.5899  -1.2569  -0.0884
 4FE  C1   C  CR6    0   0.295   1.9565  -1.0486  -0.1164
 4FE  C10  C  C1     0  -0.250  -1.7456  -0.4875  -0.0031
 4FE  C4   C  C1     0  -0.444  -2.7538   0.3869   0.0411
 4FE  C9   C  C      0   0.400  -4.2057  -0.0270   0.0809
 4FE  O2   O  O      0  -0.602  -4.4661  -1.2474   0.0890
 4FE  O1   O  OC    -1  -0.619  -5.0306   0.9109   0.1034
 4FE  H8   H  HCH3   0   0.263   5.4670   1.4954  -0.0804
 4FE  H8A  H  HCH3   0   0.232   4.1061   2.2509  -0.9310
 4FE  H8B  H  HCH3   0   0.232   4.1150   2.1757   0.8457
 4FE  H6   H  HCR6   0   0.283   1.9375   2.3473  -0.0238
 4FE  H7   H  HCR6   0   0.248  -0.4606   1.9602   0.0239
 4FE  H3   H  HCR6   0   0.260   0.2206  -2.2763  -0.1054
 4FE  HO3  H  HOH1   0   0.471   3.7021  -1.8206  -0.1670
 4FE  H10  H  H      0   0.234  -2.0000  -1.5439  -0.0124
 4FE  H4   H  H      0   0.223  -2.5586   1.4556   0.0506
 4FE  O3   O  OH1    0  -0.633   2.7831  -2.1140  -0.1655

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
 4FE  C8   O4   single    1.414  0.020  1.414
 4FE  C8   H8   single    0.970  0.020  1.090
 4FE  C8   H8A  single    0.970  0.020  1.090
 4FE  C8   H8B  single    0.970  0.020  1.090
 4FE  C5   O4   single    1.350  0.020  1.350
 4FE  C1   C5   aromatic  1.403  0.020  1.403
 4FE  C5   C6   aromatic  1.388  0.020  1.388
 4FE  C7   C6   aromatic  1.388  0.020  1.388
 4FE  C6   H6   single    0.930  0.020  1.080
 4FE  C2   C7   aromatic  1.393  0.020  1.393
 4FE  C7   H7   single    0.930  0.020  1.080
 4FE  C3   C2   aromatic  1.400  0.020  1.400
 4FE  C10  C2   single    1.464  0.020  1.464
 4FE  C3   C1   aromatic  1.383  0.020  1.383
 4FE  C3   H3   single    0.930  0.020  1.080
 4FE  O3   C1   single    1.349  0.020  1.349
 4FE  O3   HO3  single    0.850  0.020  0.980
 4FE  C4   C10  double    1.335  0.020  1.335
 4FE  C10  H10  single    0.930  0.020  1.080
 4FE  C9   C4   single    1.510  0.020  1.510
 4FE  C4   H4   single    0.930  0.020  1.080
 4FE  O2   C9   deloc     1.248  0.020  1.248
 4FE  C9   O1   deloc     1.249  0.020  1.249

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
 4FE  H8B  C8   H8A  108.93  3.000
 4FE  H8B  C8   H8   109.00  3.000
 4FE  H8A  C8   H8   108.94  3.000
 4FE  H8B  C8   O4   111.62  3.000
 4FE  H8A  C8   O4   111.66  3.000
 4FE  H8   C8   O4   106.62  3.000
 4FE  C5   O4   C8   118.50  3.000
 4FE  C1   C5   C6   119.35  3.000
 4FE  C6   C5   O4   125.65  3.000
 4FE  C1   C5   O4   115.00  3.000
 4FE  H6   C6   C7   118.98  3.000
 4FE  H6   C6   C5   120.55  3.000
 4FE  C7   C6   C5   120.47  3.000
 4FE  H7   C7   C2   120.52  3.000
 4FE  H7   C7   C6   118.54  3.000
 4FE  C2   C7   C6   120.94  3.000
 4FE  C10  C2   C3   118.47  3.000
 4FE  C10  C2   C7   123.45  3.000
 4FE  C3   C2   C7   118.09  3.000
 4FE  H3   C3   C1   118.55  3.000
 4FE  H3   C3   C2   119.88  3.000
 4FE  C1   C3   C2   121.57  3.000
 4FE  O3   C1   C3   119.16  3.000
 4FE  O3   C1   C5   121.25  3.000
 4FE  C3   C1   C5   119.59  3.000
 4FE  H10  C10  C4   117.39  3.000
 4FE  H10  C10  C2   115.30  3.000
 4FE  C4   C10  C2   127.31  3.000
 4FE  H4   C4   C9   116.24  3.000
 4FE  H4   C4   C10  120.58  3.000
 4FE  C9   C4   C10  123.18  3.000
 4FE  O1   C9   O2   126.61  3.000
 4FE  O1   C9   C4   115.43  3.000
 4FE  O2   C9   C4   117.96  3.000
 4FE  HO3  O3   C1   110.09  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
 4FE  CONST_01  C2   C3   C1   C5      0.00   0.0  0
 4FE  CONST_02  C2   C7   C6   C5      0.00   0.0  0
 4FE  CONST_03  C3   C1   C5   C6      0.00   0.0  0
 4FE  CONST_04  C3   C2   C7   C6      0.00   0.0  0
 4FE  CONST_05  C1   C5   C6   C7      0.00   0.0  0
 4FE  CONST_06  C1   C3   C2   C7      0.00   0.0  0
 4FE  CONST_07  C3   C1   C5   O4    180.00   0.0  0
 4FE  CONST_08  C7   C6   C5   O4    180.00   0.0  0
 4FE  CONST_09  O3   C1   C5   C6    180.00   0.0  0
 4FE  CONST_10  C10  C2   C7   C6    180.00   0.0  0
 4FE  CONST_11  O3   C1   C3   C2    180.00   0.0  0
 4FE  CONST_12  C10  C2   C3   C1    180.00   0.0  0
 4FE  CONST_13  H3   C3   C1   C5    180.00   0.0  0
 4FE  CONST_14  H7   C7   C6   C5    180.00   0.0  0
 4FE  CONST_15  H6   C6   C7   C2    180.00   0.0  0
 4FE  Var_01    C1   C5   O4   C8   -178.65  30.0  2
 4FE  Var_02    C4   C10  C2   C7      0.57  30.0  3
 4FE  Var_03    C9   C4   C10  C2   -179.67   0.0  2
 4FE  Var_04    H8   C8   O4   C5    178.87  30.0  3
 4FE  Var_05    O2   C9   C4   C10     0.89  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
 4FE  plan-1  O4   0.020
 4FE  plan-1  C5   0.020
 4FE  plan-1  C6   0.020
 4FE  plan-1  C7   0.020
 4FE  plan-1  C2   0.020
 4FE  plan-1  C3   0.020
 4FE  plan-1  C1   0.020
 4FE  plan-1  C10  0.020
 4FE  plan-1  H6   0.020
 4FE  plan-1  H7   0.020
 4FE  plan-1  H3   0.020
 4FE  plan-1  O3   0.020
 4FE  plan-2  C4   0.020
 4FE  plan-2  C9   0.020
 4FE  plan-2  O2   0.020
 4FE  plan-2  O1   0.020
 4FE  plan-3  C2   0.020
 4FE  plan-3  C10  0.020
 4FE  plan-3  C4   0.020
 4FE  plan-3  C9   0.020
 4FE  plan-3  H10  0.020
 4FE  plan-3  H4   0.020

