# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 11:59:25 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(\C=C\C(O)=O)cc(OC)c1O
#
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
 SXX  SXX  '(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid'  ligand  27  16  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_SXX
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
 SXX  C1    C  C      0   0.172  -0.2879  -0.0883   2.2933
 SXX  C2    C  C      0   0.337   1.0485  -0.0707   1.8947
 SXX  C3    C  C1     0  -0.487   1.3641  -0.0421   0.5402
 SXX  C4    C  C      0   0.182   0.3612  -0.0306  -0.4297
 SXX  C5    C  C1     0  -0.504  -0.9760  -0.0474  -0.0279
 SXX  C6    C  C      0   0.351  -1.2938  -0.0756   1.3202
 SXX  O7    O  OH1    0  -0.623  -0.5671  -0.1161   3.6128
 SXX  O8    O  O2     0  -0.494  -2.5468  -0.0934   1.8250
 SXX  O9    O  O2     0  -0.469   1.9501  -0.0837   2.8959
 SXX  C10   C  C1     0  -0.250   0.7601  -0.0028  -1.8373
 SXX  C11   C  C1     0  -0.451  -0.0417   0.0047  -2.9055
 SXX  C12   C  C      0   0.401   0.4681   0.0309  -4.3261
 SXX  O13   O  OC    -1  -0.619  -0.4127   0.0347  -5.2123
 SXX  O14   O  O      0  -0.603   1.7031   0.0462  -4.5055
 SXX  C15   C  CH3    0  -0.437   3.3215  -0.0699   2.5578
 SXX  C14   C  CH3    0  -0.432  -3.6407  -0.0937   0.9296
 SXX  H3    H  H      0   0.277   2.3972  -0.0278   0.2177
 SXX  H5    H  H      0   0.278  -1.7595  -0.0379  -0.7726
 SXX  H7    H  HOH1   0   0.472  -1.5235  -0.1288   3.7397
 SXX  H10   H  H      0   0.233   1.8326   0.0118  -2.0109
 SXX  H11   H  H      0   0.226  -1.1211  -0.0092  -2.7839
 SXX  H151  H  HCH3   0   0.260   3.8707  -0.0864   3.4963
 SXX  H152  H  HCH3   0   0.227   3.6077  -0.9455   1.9687
 SXX  H153  H  HCH3   0   0.227   3.5987   0.8318   2.0051
 SXX  H141  H  HCH3   0   0.263  -4.5397  -0.1103   1.5404
 SXX  H142  H  HCH3   0   0.231  -3.6557   0.8040   0.3069
 SXX  H143  H  HCH3   0   0.231  -3.6369  -0.9757   0.2846

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
 SXX  C1   C2    aromatic  1.395  0.020  1.395
 SXX  C1   C6    aromatic  1.400  0.020  1.400
 SXX  C1   O7    single    1.349  0.020  1.349
 SXX  C2   C3    aromatic  1.391  0.020  1.391
 SXX  C2   O9    single    1.347  0.020  1.347
 SXX  C3   C4    aromatic  1.395  0.020  1.395
 SXX  C3   H3    single    0.930  0.020  1.080
 SXX  C4   C5    aromatic  1.396  0.020  1.396
 SXX  C4   C10   single    1.463  0.020  1.463
 SXX  C5   C6    aromatic  1.385  0.020  1.385
 SXX  C5   H5    single    0.930  0.020  1.080
 SXX  C6   O8    single    1.351  0.020  1.351
 SXX  O7   H7    single    0.850  0.020  0.980
 SXX  O8   C14   single    1.414  0.020  1.414
 SXX  O9   C15   single    1.412  0.020  1.412
 SXX  C10  C11   double    1.336  0.020  1.336
 SXX  C10  H10   single    0.930  0.020  1.080
 SXX  C11  C12   single    1.510  0.020  1.510
 SXX  C11  H11   single    0.930  0.020  1.080
 SXX  C12  O13   deloc     1.249  0.020  1.249
 SXX  C12  O14   deloc     1.248  0.020  1.248
 SXX  C15  H151  single    0.970  0.020  1.090
 SXX  C15  H152  single    0.970  0.020  1.090
 SXX  C15  H153  single    0.970  0.020  1.090
 SXX  C14  H141  single    0.970  0.020  1.090
 SXX  C14  H142  single    0.970  0.020  1.090
 SXX  C14  H143  single    0.970  0.020  1.090

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
 SXX  O7    C1   C6    122.11  3.000
 SXX  O7    C1   C2    118.56  3.000
 SXX  C6    C1   C2    119.33  3.000
 SXX  O9    C2   C3    124.88  3.000
 SXX  O9    C2   C1    115.38  3.000
 SXX  C3    C2   C1    119.73  3.000
 SXX  H3    C3   C4    118.61  3.000
 SXX  H3    C3   C2    120.46  3.000
 SXX  C4    C3   C2    120.93  3.000
 SXX  C10   C4   C5    122.55  3.000
 SXX  C10   C4   C3    118.22  3.000
 SXX  C5    C4   C3    119.23  3.000
 SXX  H5    C5   C6    120.28  3.000
 SXX  H5    C5   C4    119.72  3.000
 SXX  C6    C5   C4    120.00  3.000
 SXX  O8    C6   C5    125.22  3.000
 SXX  O8    C6   C1    114.00  3.000
 SXX  C5    C6   C1    120.79  3.000
 SXX  H7    O7   C1    109.51  3.000
 SXX  C14   O8   C6    118.75  3.000
 SXX  C15   O9   C2    118.15  3.000
 SXX  H10   C10  C11   117.69  3.000
 SXX  H10   C10  C4    115.03  3.000
 SXX  C11   C10  C4    127.28  3.000
 SXX  H11   C11  C12   116.18  3.000
 SXX  H11   C11  C10   120.46  3.000
 SXX  C12   C11  C10   123.37  3.000
 SXX  O14   C12  O13   126.56  3.000
 SXX  O14   C12  C11   118.01  3.000
 SXX  O13   C12  C11   115.43  3.000
 SXX  H153  C15  H152  108.76  3.000
 SXX  H153  C15  H151  108.71  3.000
 SXX  H152  C15  H151  108.70  3.000
 SXX  H153  C15  O9    112.04  3.000
 SXX  H152  C15  O9    112.04  3.000
 SXX  H151  C15  O9    106.48  3.000
 SXX  H143  C14  H142  109.08  3.000
 SXX  H143  C14  H141  108.80  3.000
 SXX  H142  C14  H141  108.76  3.000
 SXX  H143  C14  O8    111.80  3.000
 SXX  H142  C14  O8    111.81  3.000
 SXX  H141  C14  O8    106.50  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
 SXX  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 SXX  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 SXX  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 SXX  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 SXX  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 SXX  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 SXX  CONST_07  O8    C6   C1   C2    180.00   0.0  0
 SXX  CONST_08  C10   C4   C3   C2    180.00   0.0  0
 SXX  CONST_09  O7    C1   C2   C3    180.00   0.0  0
 SXX  CONST_10  O9    C2   C3   C4    180.00   0.0  0
 SXX  CONST_11  O8    C6   C5   C4    180.00   0.0  0
 SXX  CONST_12  O7    C1   C6   C5    180.00   0.0  0
 SXX  CONST_13  O9    C2   C1   C6    180.00   0.0  0
 SXX  CONST_14  C10   C4   C5   C6    180.00   0.0  0
 SXX  CONST_15  H3    C3   C2   C1    180.00   0.0  0
 SXX  CONST_16  H5    C5   C6   C1    180.00   0.0  0
 SXX  Var_01    C11   C10  C4   C3    179.63  30.0  2
 SXX  Var_02    C12   C11  C10  C4   -179.86   0.0  2
 SXX  Var_03    H151  C15  O9   C2   -179.85  30.0  3
 SXX  Var_04    H141  C14  O8   C6    179.95  30.0  3
 SXX  Var_05    O13   C12  C11  C10   179.99  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
 SXX  plan-1  C1   0.020
 SXX  plan-1  C2   0.020
 SXX  plan-1  C3   0.020
 SXX  plan-1  C4   0.020
 SXX  plan-1  C5   0.020
 SXX  plan-1  C6   0.020
 SXX  plan-1  O7   0.020
 SXX  plan-1  O8   0.020
 SXX  plan-1  O9   0.020
 SXX  plan-1  C10  0.020
 SXX  plan-1  H3   0.020
 SXX  plan-1  H5   0.020
 SXX  plan-2  C11  0.020
 SXX  plan-2  C12  0.020
 SXX  plan-2  O13  0.020
 SXX  plan-2  O14  0.020
 SXX  plan-3  C4   0.020
 SXX  plan-3  C10  0.020
 SXX  plan-3  C11  0.020
 SXX  plan-3  C12  0.020
 SXX  plan-3  H10  0.020
 SXX  plan-3  H11  0.020

