# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:58:48 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO/C=C(/C(=O)OC)c1ccccc1\C=C\c2ccccc2
#
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
 OST  OST  'methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate'  ligand  40  22  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OST
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
 OST  C5   C  CH3   0  -0.424   0.4787   2.1672   2.8267
 OST  O1   O  O2    0  -0.454   1.0155   1.2901   1.8411
 OST  C1   C  C     0   0.571   1.3966   1.8233   0.6869
 OST  O3   O  O     0  -0.471   1.3244   3.0107   0.4515
 OST  C2   C  C     0  -0.336   1.9082   0.8023  -0.2360
 OST  C3   C  C1    0   0.152   2.4122   1.2334  -1.4067
 OST  O2   O  O2    0  -0.422   2.8902   0.3972  -2.3102
 OST  C4   C  CH3   0  -0.427   3.4036   0.9807  -3.5051
 OST  C6   C  CR6   0   0.109   1.8925  -0.6340   0.1258
 OST  C11  C  CR16  0  -0.277   3.0923  -1.2717   0.4290
 OST  C7   C  CR6   0   0.127   0.6901  -1.3597   0.1739
 OST  C8   C  CR16  0  -0.326   0.7378  -2.7127   0.5235
 OST  C9   C  CR16  0  -0.248   1.9368  -3.3342   0.8278
 OST  C10  C  CR16  0  -0.259   3.1227  -2.6126   0.7808
 OST  C12  C  C1    0  -0.312  -0.5738  -0.7011  -0.1562
 OST  C13  C  C1    0  -0.291  -1.7813  -1.0825   0.2782
 OST  C14  C  CR6   0   0.163  -3.0578  -0.4463  -0.0451
 OST  C15  C  CR16  0  -0.318  -4.2340  -1.0055   0.4630
 OST  C16  C  CR16  0  -0.240  -5.4732  -0.4451   0.1878
 OST  C19  C  CR16  0  -0.330  -3.1649   0.7022  -0.8382
 OST  C18  C  CR16  0  -0.233  -4.4004   1.2637  -1.1109
 OST  C17  C  CR16  0  -0.271  -5.5622   0.6932  -0.6005
 OST  H51  H  HCH3  0   0.249   0.2414   1.5427   3.6833
 OST  H52  H  HCH3  0   0.237   1.2003   2.9276   3.1256
 OST  H53  H  HCH3  0   0.235  -0.4306   2.6565   2.4769
 OST  H3   H  H     0   0.265   2.4363   2.2942  -1.6455
 OST  H41  H  HCH3  0   0.242   4.2081   1.6840  -3.2857
 OST  H42  H  HCH3  0   0.258   3.7961   0.1669  -4.1080
 OST  H43  H  HCH3  0   0.242   2.6166   1.4914  -4.0616
 OST  H11  H  HCR6  0   0.249   4.0133  -0.7028   0.3981
 OST  H8   H  HCR6  0   0.251  -0.1744  -3.2963   0.5350
 OST  H9   H  HCR6  0   0.258   1.9463  -4.3842   1.0899
 OST  H10  H  HCR6  0   0.256   4.0649  -3.0912   1.0130
 OST  H12  H  H     0   0.248  -0.4918   0.1663  -0.8030
 OST  H13  H  H     0   0.247  -1.8541  -1.9338   0.9487
 OST  H15  H  HCR6  0   0.253  -4.1755  -1.8928   1.0825
 OST  H16  H  HCR6  0   0.258  -6.3693  -0.8994   0.5906
 OST  H19  H  HCR6  0   0.249  -2.2786   1.1708  -1.2467
 OST  H18  H  HCR6  0   0.259  -4.4590   2.1533  -1.7246
 OST  H17  H  HCR6  0   0.258  -6.5262   1.1361  -0.8140

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
 OST  C5   O1   single    1.424  0.020  1.424
 OST  C5   H51  single    0.970  0.020  1.090
 OST  C5   H52  single    0.970  0.020  1.090
 OST  C5   H53  single    0.970  0.020  1.090
 OST  O1   C1   single    1.327  0.020  1.327
 OST  C1   O3   double    1.213  0.020  1.213
 OST  C1   C2   single    1.468  0.020  1.468
 OST  C2   C3   double    1.346  0.020  1.346
 OST  C2   C6   single    1.481  0.020  1.481
 OST  C3   O2   single    1.321  0.020  1.321
 OST  C3   H3   single    0.930  0.020  1.080
 OST  O2   C4   single    1.425  0.020  1.425
 OST  C4   H41  single    0.970  0.020  1.090
 OST  C4   H42  single    0.970  0.020  1.090
 OST  C4   H43  single    0.970  0.020  1.090
 OST  C6   C11  aromatic  1.392  0.020  1.392
 OST  C6   C7   aromatic  1.405  0.020  1.405
 OST  C11  C10  aromatic  1.387  0.020  1.387
 OST  C11  H11  single    0.930  0.020  1.080
 OST  C7   C8   aromatic  1.398  0.020  1.398
 OST  C7   C12  single    1.463  0.020  1.463
 OST  C8   C9   aromatic  1.384  0.020  1.384
 OST  C8   H8   single    0.930  0.020  1.080
 OST  C9   C10  aromatic  1.389  0.020  1.389
 OST  C9   H9   single    0.930  0.020  1.080
 OST  C10  H10  single    0.930  0.020  1.080
 OST  C12  C13  double    1.339  0.020  1.339
 OST  C12  H12  single    0.930  0.020  1.080
 OST  C13  C14  single    1.463  0.020  1.463
 OST  C13  H13  single    0.930  0.020  1.080
 OST  C14  C15  aromatic  1.398  0.020  1.398
 OST  C14  C19  aromatic  1.400  0.020  1.400
 OST  C15  C16  aromatic  1.388  0.020  1.388
 OST  C15  H15  single    0.930  0.020  1.080
 OST  C16  C17  aromatic  1.388  0.020  1.388
 OST  C16  H16  single    0.930  0.020  1.080
 OST  C19  C18  aromatic  1.384  0.020  1.384
 OST  C19  H19  single    0.930  0.020  1.080
 OST  C18  C17  aromatic  1.391  0.020  1.391
 OST  C18  H18  single    0.930  0.020  1.080
 OST  C17  H17  single    0.930  0.020  1.080

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
 OST  H53  C5   H52  109.09  3.000
 OST  H53  C5   H51  109.20  3.000
 OST  H52  C5   H51  109.23  3.000
 OST  H53  C5   O1   111.63  3.000
 OST  H52  C5   O1   111.70  3.000
 OST  H51  C5   O1   105.90  3.000
 OST  C1   O1   C5   117.55  3.000
 OST  C2   C1   O3   125.43  3.000
 OST  C2   C1   O1   111.54  3.000
 OST  O3   C1   O1   123.03  3.000
 OST  C6   C2   C3   121.81  3.000
 OST  C6   C2   C1   121.14  3.000
 OST  C3   C2   C1   117.04  3.000
 OST  H3   C3   O2   117.35  3.000
 OST  H3   C3   C2   120.79  3.000
 OST  O2   C3   C2   121.87  3.000
 OST  C4   O2   C3   116.40  3.000
 OST  H43  C4   H42  109.16  3.000
 OST  H43  C4   H41  109.45  3.000
 OST  H42  C4   H41  109.16  3.000
 OST  H43  C4   O2   111.07  3.000
 OST  H42  C4   O2   106.78  3.000
 OST  H41  C4   O2   111.16  3.000
 OST  C7   C6   C11  119.56  3.000
 OST  C7   C6   C2   121.21  3.000
 OST  C11  C6   C2   119.23  3.000
 OST  H11  C11  C10  119.77  3.000
 OST  H11  C11  C6   119.08  3.000
 OST  C10  C11  C6   121.14  3.000
 OST  C12  C7   C8   121.43  3.000
 OST  C12  C7   C6   119.94  3.000
 OST  C8   C7   C6   118.62  3.000
 OST  H8   C8   C9   119.03  3.000
 OST  H8   C8   C7   119.69  3.000
 OST  C9   C8   C7   121.26  3.000
 OST  H9   C9   C10  120.31  3.000
 OST  H9   C9   C8   119.76  3.000
 OST  C10  C9   C8   119.92  3.000
 OST  H10  C10  C9   120.42  3.000
 OST  H10  C10  C11  120.09  3.000
 OST  C9   C10  C11  119.49  3.000
 OST  H12  C12  C13  119.30  3.000
 OST  H12  C12  C7   115.41  3.000
 OST  C13  C12  C7   125.29  3.000
 OST  H13  C13  C14  114.77  3.000
 OST  H13  C13  C12  118.96  3.000
 OST  C14  C13  C12  126.27  3.000
 OST  C19  C14  C15  118.02  3.000
 OST  C19  C14  C13  123.29  3.000
 OST  C15  C14  C13  118.69  3.000
 OST  H15  C15  C16  119.49  3.000
 OST  H15  C15  C14  119.33  3.000
 OST  C16  C15  C14  121.19  3.000
 OST  H16  C16  C17  120.17  3.000
 OST  H16  C16  C15  119.74  3.000
 OST  C17  C16  C15  120.08  3.000
 OST  H19  C19  C18  118.74  3.000
 OST  H19  C19  C14  120.41  3.000
 OST  C18  C19  C14  120.85  3.000
 OST  H18  C18  C17  119.99  3.000
 OST  H18  C18  C19  119.57  3.000
 OST  C17  C18  C19  120.44  3.000
 OST  H17  C17  C18  120.24  3.000
 OST  H17  C17  C16  120.34  3.000
 OST  C18  C17  C16  119.42  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
 OST  CONST_01  C9   C10  C11  C6      0.00   0.0  0
 OST  CONST_02  C9   C8   C7   C6      0.00   0.0  0
 OST  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 OST  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 OST  CONST_05  C10  C11  C6   C7      0.00   0.0  0
 OST  CONST_06  C10  C9   C8   C7      0.00   0.0  0
 OST  CONST_07  C17  C16  C15  C14     0.00   0.0  0
 OST  CONST_08  C17  C18  C19  C14     0.00   0.0  0
 OST  CONST_09  C18  C19  C14  C15     0.00   0.0  0
 OST  CONST_10  C18  C17  C16  C15     0.00   0.0  0
 OST  CONST_11  C19  C14  C15  C16     0.00   0.0  0
 OST  CONST_12  C19  C18  C17  C16     0.00   0.0  0
 OST  CONST_13  C10  C11  C6   C2    180.00   0.0  0
 OST  CONST_14  C8   C7   C6   C2    180.00   0.0  0
 OST  CONST_15  C12  C7   C6   C11   180.00   0.0  0
 OST  CONST_16  C12  C7   C8   C9    180.00   0.0  0
 OST  CONST_17  C16  C15  C14  C13   180.00   0.0  0
 OST  CONST_18  C18  C19  C14  C13   180.00   0.0  0
 OST  CONST_19  H10  C10  C11  C6    180.00   0.0  0
 OST  CONST_20  H8   C8   C7   C6    180.00   0.0  0
 OST  CONST_21  H9   C9   C10  C11   180.00   0.0  0
 OST  CONST_22  H11  C11  C6   C7    180.00   0.0  0
 OST  CONST_23  H16  C16  C15  C14   180.00   0.0  0
 OST  CONST_24  H18  C18  C19  C14   180.00   0.0  0
 OST  CONST_25  H19  C19  C14  C15   180.00   0.0  0
 OST  CONST_26  H17  C17  C16  C15   180.00   0.0  0
 OST  CONST_27  H15  C15  C14  C19   180.00   0.0  0
 OST  Var_01    C14  C13  C12  C7   -179.56   0.0  2
 OST  Var_02    C11  C6   C2   C1   -107.90  30.0  2
 OST  Var_03    C13  C12  C7   C6   -155.12  30.0  2
 OST  Var_04    C15  C14  C13  C12   177.91  30.0  2
 OST  Var_05    C6   C2   C3   O2      1.68   0.0  2
 OST  Var_06    O3   C1   O1   C5      1.10  30.0  3
 OST  Var_07    H51  C5   O1   C1   -179.54  30.0  3
 OST  Var_08    H41  C4   O2   C3     58.27  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
 OST  plan-1  C2   0.020
 OST  plan-1  C6   0.020
 OST  plan-1  C11  0.020
 OST  plan-1  C7   0.020
 OST  plan-1  C8   0.020
 OST  plan-1  C9   0.020
 OST  plan-1  C10  0.020
 OST  plan-1  C12  0.020
 OST  plan-1  H11  0.020
 OST  plan-1  H8   0.020
 OST  plan-1  H9   0.020
 OST  plan-1  H10  0.020
 OST  plan-2  C13  0.020
 OST  plan-2  C14  0.020
 OST  plan-2  C15  0.020
 OST  plan-2  C16  0.020
 OST  plan-2  C19  0.020
 OST  plan-2  C18  0.020
 OST  plan-2  C17  0.020
 OST  plan-2  H15  0.020
 OST  plan-2  H16  0.020
 OST  plan-2  H19  0.020
 OST  plan-2  H18  0.020
 OST  plan-2  H17  0.020
 OST  plan-3  O1   0.020
 OST  plan-3  C1   0.020
 OST  plan-3  O3   0.020
 OST  plan-3  C2   0.020
 OST  plan-4  C1   0.020
 OST  plan-4  C2   0.020
 OST  plan-4  C3   0.020
 OST  plan-4  O2   0.020
 OST  plan-4  C6   0.020
 OST  plan-4  H3   0.020
 OST  plan-5  C7   0.020
 OST  plan-5  C12  0.020
 OST  plan-5  C13  0.020
 OST  plan-5  C14  0.020
 OST  plan-5  H12  0.020
 OST  plan-5  H13  0.020

