# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 05:38:43 2022
#   Inital geometry file: a 70 line input string
#   Ligand name: methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)\C(C)=C/c1ccccc1
#
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
 QPE  QPE  'methyl (~{Z})-2-methyl-3-phenyl-prop-2-enoate'  ligand  25  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QPE
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
 QPE  CAM  C  CH3   0  -0.422  -18.7409  16.6938   0.5526
 QPE  OAL  O  O2    0  -0.449  -19.8544  15.9755   1.0807
 QPE  CAJ  C  C     0   0.521  -19.7746  15.5631   2.3398
 QPE  OAK  O  O     0  -0.434  -18.8185  15.7694   3.0447
 QPE  CAH  C  C     0  -0.017  -21.0247  14.8694   2.7624
 QPE  CAI  C  CH3   0  -0.701  -22.3123  15.3544   2.1606
 QPE  CAG  C  C1    0  -0.262  -21.0098  13.8898   3.6745
 QPE  CAD  C  CR6   0   0.087  -19.8602  13.2239   4.3043
 QPE  CAC  C  CR16  0  -0.287  -18.7790  12.7440   3.5645
 QPE  CAA  C  CR16  0  -0.242  -17.7315  12.0865   4.1909
 QPE  CAB  C  CR16  0  -0.263  -17.7474  11.8944   5.5673
 QPE  CAF  C  CR16  0  -0.241  -18.8287  12.3482   6.3106
 QPE  CAE  C  CR16  0  -0.296  -19.8818  12.9962   5.6813
 QPE  H1   H  HCH3  0   0.251  -19.0123  16.9596  -0.4649
 QPE  H2   H  HCH3  0   0.238  -18.5425  17.6012   1.1228
 QPE  H3   H  HCH3  0   0.238  -17.8420  16.0776   0.5372
 QPE  H4   H  HCH3  0   0.247  -23.1623  14.8793   2.6474
 QPE  H5   H  HCH3  0   0.245  -22.4252  16.4348   2.2636
 QPE  H6   H  HCH3  0   0.249  -22.3685  15.1260   1.0953
 QPE  H7   H  H     0   0.266  -21.9785  13.5135   3.9923
 QPE  H8   H  HCR6  0   0.252  -18.7656  12.8634   2.4884
 QPE  H9   H  HCR6  0   0.255  -16.9024  11.7162   3.6018
 QPE  H10  H  HCR6  0   0.256  -16.9280  11.3824   6.0548
 QPE  H11  H  HCR6  0   0.255  -18.8565  12.1920   7.3813
 QPE  H12  H  HCR6  0   0.253  -20.7281  13.3381   6.2653

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
 QPE  CAM  OAL  single    1.426  0.020  1.426
 QPE  OAL  CAJ  single    1.327  0.020  1.327
 QPE  CAJ  OAK  double    1.206  0.020  1.206
 QPE  CAJ  CAH  single    1.491  0.020  1.491
 QPE  CAI  CAH  single    1.502  0.020  1.502
 QPE  CAH  CAG  double    1.339  0.020  1.339
 QPE  CAC  CAA  aromatic  1.386  0.020  1.386
 QPE  CAC  CAD  aromatic  1.395  0.020  1.395
 QPE  CAG  CAD  single    1.470  0.020  1.470
 QPE  CAA  CAB  aromatic  1.390  0.020  1.390
 QPE  CAD  CAE  aromatic  1.396  0.020  1.396
 QPE  CAB  CAF  aromatic  1.388  0.020  1.388
 QPE  CAE  CAF  aromatic  1.387  0.020  1.387
 QPE  CAM  H1   single    0.970  0.020  1.090
 QPE  CAM  H2   single    0.970  0.020  1.090
 QPE  CAM  H3   single    0.970  0.020  1.090
 QPE  CAI  H4   single    0.970  0.020  1.090
 QPE  CAI  H5   single    0.970  0.020  1.090
 QPE  CAI  H6   single    0.970  0.020  1.090
 QPE  CAG  H7   single    0.930  0.020  1.080
 QPE  CAC  H8   single    0.930  0.020  1.080
 QPE  CAA  H9   single    0.930  0.020  1.080
 QPE  CAB  H10  single    0.930  0.020  1.080
 QPE  CAF  H11  single    0.930  0.020  1.080
 QPE  CAE  H12  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
 QPE  H3   CAM  H2   109.14  3.000
 QPE  H3   CAM  H1   109.35  3.000
 QPE  H2   CAM  H1   109.38  3.000
 QPE  H3   CAM  OAL  111.37  3.000
 QPE  H2   CAM  OAL  111.57  3.000
 QPE  H1   CAM  OAL  105.97  3.000
 QPE  CAJ  OAL  CAM  117.44  3.000
 QPE  CAH  CAJ  OAK  125.37  3.000
 QPE  CAH  CAJ  OAL  111.29  3.000
 QPE  OAK  CAJ  OAL  123.31  3.000
 QPE  CAG  CAH  CAI  121.27  3.000
 QPE  CAG  CAH  CAJ  121.62  3.000
 QPE  CAI  CAH  CAJ  117.07  3.000
 QPE  H6   CAI  H5   107.10  3.000
 QPE  H6   CAI  H4   107.76  3.000
 QPE  H5   CAI  H4   108.00  3.000
 QPE  H6   CAI  CAH  111.59  3.000
 QPE  H5   CAI  CAH  111.76  3.000
 QPE  H4   CAI  CAH  110.44  3.000
 QPE  H7   CAG  CAD  114.51  3.000
 QPE  H7   CAG  CAH  116.27  3.000
 QPE  CAD  CAG  CAH  129.20  3.000
 QPE  CAE  CAD  CAC  118.62  3.000
 QPE  CAE  CAD  CAG  118.97  3.000
 QPE  CAC  CAD  CAG  122.32  3.000
 QPE  H8   CAC  CAA  119.47  3.000
 QPE  H8   CAC  CAD  119.91  3.000
 QPE  CAA  CAC  CAD  120.60  3.000
 QPE  H9   CAA  CAB  120.03  3.000
 QPE  H9   CAA  CAC  119.68  3.000
 QPE  CAB  CAA  CAC  120.29  3.000
 QPE  H10  CAB  CAF  120.21  3.000
 QPE  H10  CAB  CAA  120.19  3.000
 QPE  CAF  CAB  CAA  119.60  3.000
 QPE  H11  CAF  CAE  119.77  3.000
 QPE  H11  CAF  CAB  120.16  3.000
 QPE  CAE  CAF  CAB  120.06  3.000
 QPE  H12  CAE  CAF  119.72  3.000
 QPE  H12  CAE  CAD  119.49  3.000
 QPE  CAF  CAE  CAD  120.79  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
 QPE  CONST_01  CAB  CAA  CAC  CAD     0.00   0.0  0
 QPE  CONST_02  CAB  CAF  CAE  CAD     0.00   0.0  0
 QPE  CONST_03  CAF  CAB  CAA  CAC     0.00   0.0  0
 QPE  CONST_04  CAF  CAE  CAD  CAC     0.00   0.0  0
 QPE  CONST_05  CAE  CAD  CAC  CAA     0.00   0.0  0
 QPE  CONST_06  CAE  CAF  CAB  CAA     0.00   0.0  0
 QPE  CONST_07  CAA  CAC  CAD  CAG   180.00   0.0  0
 QPE  CONST_08  CAF  CAE  CAD  CAG   180.00   0.0  0
 QPE  CONST_09  H9   CAA  CAC  CAD   180.00   0.0  0
 QPE  CONST_10  H11  CAF  CAE  CAD   180.00   0.0  0
 QPE  CONST_11  H10  CAB  CAA  CAC   180.00   0.0  0
 QPE  CONST_12  H12  CAE  CAD  CAC   180.00   0.0  0
 QPE  CONST_13  H8   CAC  CAA  CAB   180.00   0.0  0
 QPE  Var_01    CAC  CAD  CAG  CAH   -47.93  30.0  2
 QPE  Var_02    CAD  CAG  CAH  CAJ    -7.03   0.0  2
 QPE  Var_03    OAK  CAJ  OAL  CAM     0.20  30.0  3
 QPE  Var_04    CAI  CAH  CAJ  OAL   -32.82  30.0  2
 QPE  Var_05    H1   CAM  OAL  CAJ  -178.54  30.0  3
 QPE  Var_06    H4   CAI  CAH  CAJ  -171.67  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
 QPE  plan-1  CAG  0.020
 QPE  plan-1  CAD  0.020
 QPE  plan-1  CAC  0.020
 QPE  plan-1  CAA  0.020
 QPE  plan-1  CAB  0.020
 QPE  plan-1  CAF  0.020
 QPE  plan-1  CAE  0.020
 QPE  plan-1  H8   0.020
 QPE  plan-1  H9   0.020
 QPE  plan-1  H10  0.020
 QPE  plan-1  H11  0.020
 QPE  plan-1  H12  0.020
 QPE  plan-2  OAL  0.020
 QPE  plan-2  CAJ  0.020
 QPE  plan-2  OAK  0.020
 QPE  plan-2  CAH  0.020
 QPE  plan-3  CAJ  0.020
 QPE  plan-3  CAH  0.020
 QPE  plan-3  CAI  0.020
 QPE  plan-3  CAG  0.020
 QPE  plan-3  CAD  0.020
 QPE  plan-3  H7   0.020

