# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 17:49:12 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\C(O)=O)ccc1O
#
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
 FER  FER  '(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid'  ligand  23  14  .  2020-10-20  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FER
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
 FER  C4    C  CR6    0   0.267  -1.0565  -0.1001   2.4792
 FER  C5    C  CR16   0  -0.320  -1.9797  -0.0950   1.4451
 FER  C6    C  CR16   0  -0.341  -1.5631  -0.0637   0.1234
 FER  C3    C  CR6    0   0.316   0.3131  -0.0724   2.1718
 FER  C2    C  CR16   0  -0.451   0.7214  -0.0414   0.8493
 FER  C1    C  CR6    0   0.155  -0.2081  -0.0369  -0.1997
 FER  C10   C  CH3    0  -0.432   2.5303  -0.0487   3.0311
 FER  C7    C  C1     0  -0.250   0.2930  -0.0039  -1.5738
 FER  C8    C  C1     0  -0.447  -0.4280   0.0048  -2.6983
 FER  C9    C  C      0   0.400   0.1882   0.0411  -4.0763
 FER  O1    O  O      0  -0.603   1.4332   0.0651  -4.1603
 FER  O2    O  OC    -1  -0.619  -0.6227   0.0445  -5.0267
 FER  O4    O  OH1    0  -0.629  -1.4915  -0.1303   3.7539
 FER  O3    O  O2     0  -0.490   1.1336  -0.0794   3.2453
 FER  H5    H  HCR6   0   0.265  -3.0364  -0.1148   1.6824
 FER  H6    H  HCR6   0   0.247  -2.3135  -0.0603  -0.6557
 FER  H2    H  HCR6   0   0.280   1.7770  -0.0190   0.6073
 FER  H101  H  HCH3   0   0.263   2.9947  -0.0609   4.0137
 FER  H102  H  HCH3   0   0.231   2.8725  -0.9199   2.4668
 FER  H103  H  HCH3   0   0.231   2.8391   0.8582   2.5048
 FER  H7    H  H      0   0.233   1.3750   0.0152  -1.6728
 FER  H8    H  H      0   0.223  -1.5134  -0.0138  -2.6570
 FER  HO4   H  HOH1   0   0.472  -0.7414  -0.1304   4.3609

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
 FER  C4   C5    aromatic  1.386  0.020  1.386
 FER  C4   C3    aromatic  1.404  0.020  1.404
 FER  C4   O4    single    1.347  0.020  1.347
 FER  C5   C6    aromatic  1.386  0.020  1.386
 FER  C5   H5    single    0.930  0.020  1.080
 FER  C6   C1    aromatic  1.393  0.020  1.393
 FER  C6   H6    single    0.930  0.020  1.080
 FER  C3   C2    aromatic  1.384  0.020  1.384
 FER  C3   O3    single    1.351  0.020  1.351
 FER  C2   C1    aromatic  1.402  0.020  1.402
 FER  C2   H2    single    0.930  0.020  1.080
 FER  C1   C7    single    1.463  0.020  1.463
 FER  C10  O3    single    1.413  0.020  1.413
 FER  C10  H101  single    0.970  0.020  1.090
 FER  C10  H102  single    0.970  0.020  1.090
 FER  C10  H103  single    0.970  0.020  1.090
 FER  C7   C8    double    1.336  0.020  1.336
 FER  C7   H7    single    0.930  0.020  1.080
 FER  C8   C9    single    1.510  0.020  1.510
 FER  C8   H8    single    0.930  0.020  1.080
 FER  C9   O1    deloc     1.248  0.020  1.248
 FER  C9   O2    deloc     1.249  0.020  1.249
 FER  O4   HO4   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
 FER  O4    C4   C3    121.50  3.000
 FER  O4    C4   C5    119.40  3.000
 FER  C3    C4   C5    119.10  3.000
 FER  H5    C5   C6    120.17  3.000
 FER  H5    C5   C4    119.09  3.000
 FER  C6    C5   C4    120.74  3.000
 FER  H6    C6   C1    120.50  3.000
 FER  H6    C6   C5    118.58  3.000
 FER  C1    C6   C5    120.92  3.000
 FER  O3    C3   C2    125.45  3.000
 FER  O3    C3   C4    114.73  3.000
 FER  C2    C3   C4    119.82  3.000
 FER  H2    C2   C1    118.61  3.000
 FER  H2    C2   C3    120.09  3.000
 FER  C1    C2   C3    121.30  3.000
 FER  C7    C1   C2    118.42  3.000
 FER  C7    C1   C6    123.46  3.000
 FER  C2    C1   C6    118.12  3.000
 FER  H103  C10  H102  108.93  3.000
 FER  H103  C10  H101  108.90  3.000
 FER  H102  C10  H101  108.90  3.000
 FER  H103  C10  O3    111.73  3.000
 FER  H102  C10  O3    111.74  3.000
 FER  H101  C10  O3    106.56  3.000
 FER  H7    C7   C8    117.43  3.000
 FER  H7    C7   C1    115.28  3.000
 FER  C8    C7   C1    127.30  3.000
 FER  H8    C8   C9    116.28  3.000
 FER  H8    C8   C7    120.48  3.000
 FER  C9    C8   C7    123.24  3.000
 FER  O2    C9   O1    126.60  3.000
 FER  O2    C9   C8    115.43  3.000
 FER  O1    C9   C8    117.97  3.000
 FER  HO4   O4   C4    110.13  3.000
 FER  C10   O3   C3    118.65  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
 FER  CONST_01  C1    C6   C5  C4     0.00   0.0  0
 FER  CONST_02  C1    C2   C3  C4     0.00   0.0  0
 FER  CONST_03  C2    C3   C4  C5     0.00   0.0  0
 FER  CONST_04  C2    C1   C6  C5     0.00   0.0  0
 FER  CONST_05  C3    C4   C5  C6     0.00   0.0  0
 FER  CONST_06  C3    C2   C1  C6     0.00   0.0  0
 FER  CONST_07  O3    C3   C4  C5   180.00   0.0  0
 FER  CONST_08  C7    C1   C6  C5   180.00   0.0  0
 FER  CONST_09  O4    C4   C5  C6   180.00   0.0  0
 FER  CONST_10  C7    C1   C2  C3   180.00   0.0  0
 FER  CONST_11  O4    C4   C3  C2   180.00   0.0  0
 FER  CONST_12  O3    C3   C2  C1   180.00   0.0  0
 FER  CONST_13  H6    C6   C5  C4   180.00   0.0  0
 FER  CONST_14  H2    C2   C3  C4   180.00   0.0  0
 FER  CONST_15  H5    C5   C4  C3   180.00   0.0  0
 FER  Var_01    C8    C7   C1  C6    -0.04  30.0  2
 FER  Var_02    C9    C8   C7  C1   179.94   0.0  2
 FER  Var_03    H101  C10  O3  C3  -179.97  30.0  3
 FER  Var_04    O1    C9   C8  C7    -0.06  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
 FER  plan-1  C4  0.020
 FER  plan-1  C5  0.020
 FER  plan-1  C6  0.020
 FER  plan-1  C3  0.020
 FER  plan-1  C2  0.020
 FER  plan-1  C1  0.020
 FER  plan-1  C7  0.020
 FER  plan-1  O4  0.020
 FER  plan-1  O3  0.020
 FER  plan-1  H5  0.020
 FER  plan-1  H6  0.020
 FER  plan-1  H2  0.020
 FER  plan-2  C8  0.020
 FER  plan-2  C9  0.020
 FER  plan-2  O1  0.020
 FER  plan-2  O2  0.020
 FER  plan-3  C1  0.020
 FER  plan-3  C7  0.020
 FER  plan-3  C8  0.020
 FER  plan-3  C9  0.020
 FER  plan-3  H7  0.020
 FER  plan-3  H8  0.020

