# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 12:40:29 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 3-(acryloyloxy)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCOC(=O)C=C
#
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
 7BC  7BC  '3-(acryloyloxy)propanoic acid'  ligand  18  10  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_7BC
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
 7BC  O3   O  O     0  -0.449  -2.0844  -1.4130   0.0037
 7BC  C3   C  C     0   0.576  -2.0040  -0.2085   0.0080
 7BC  C4   C  C1    0  -0.330  -3.1518   0.7237   0.0140
 7BC  C5   C  C2    0  -0.454  -4.4012   0.2725   0.0164
 7BC  O2   O  O2    0  -0.466  -0.8524   0.4521   0.0074
 7BC  C2   C  CH2   0  -0.160   0.3548  -0.3144  -0.0014
 7BC  C1   C  CH2   0  -0.621   1.4927   0.6843  -0.0003
 7BC  C    C  C     0   0.554   2.8326   0.0040  -0.0129
 7BC  O1   O  OH1   0  -0.592   3.8283   0.8806  -0.0139
 7BC  O    O  O     0  -0.442   2.9984  -1.1903  -0.0216
 7BC  H1   H  H     0   0.280  -2.9390   1.7855   0.0159
 7BC  H3   H  H     0   0.270  -5.2404   0.9538   0.0200
 7BC  H4   H  H     0   0.267  -4.6286  -0.7857   0.0145
 7BC  H6   H  HCH2  0   0.248   0.3950  -0.9582   0.8791
 7BC  H7   H  HCH2  0   0.248   0.3882  -0.9490  -0.8887
 7BC  H8   H  HCH2  0   0.295   1.4295   1.3445  -0.8701
 7BC  H9   H  HCH2  0   0.295   1.4394   1.3308   0.8805
 7BC  H10  H  HOH1  0   0.482   4.6792   0.4166  -0.0222

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
 7BC  C5  C4   double  1.328  0.020  1.328
 7BC  C4  C3   single  1.479  0.020  1.479
 7BC  O3  C3   double  1.207  0.020  1.207
 7BC  C3  O2   single  1.328  0.020  1.328
 7BC  O2  C2   single  1.430  0.020  1.430
 7BC  C2  C1   single  1.514  0.020  1.514
 7BC  C1  C    single  1.503  0.020  1.503
 7BC  C   O    double  1.206  0.020  1.206
 7BC  C   O1   single  1.327  0.020  1.327
 7BC  C4  H1   single  0.930  0.020  1.080
 7BC  C5  H3   single  0.930  0.020  1.080
 7BC  C5  H4   single  0.930  0.020  1.080
 7BC  C2  H6   single  0.970  0.020  1.090
 7BC  C2  H7   single  0.970  0.020  1.090
 7BC  C1  H8   single  0.970  0.020  1.090
 7BC  C1  H9   single  0.970  0.020  1.090
 7BC  O1  H10  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
 7BC  O2   C3  C4  111.08  3.000
 7BC  O2   C3  O3  123.66  3.000
 7BC  C4   C3  O3  125.26  3.000
 7BC  H1   C4  C5  121.18  3.000
 7BC  H1   C4  C3  117.75  3.000
 7BC  C5   C4  C3  121.06  3.000
 7BC  H4   C5  H3  116.94  3.000
 7BC  H4   C5  C4  121.98  3.000
 7BC  H3   C5  C4  121.07  3.000
 7BC  C2   O2  C3  117.75  3.000
 7BC  H7   C2  H6  108.16  3.000
 7BC  H7   C2  C1  111.17  3.000
 7BC  H6   C2  C1  111.15  3.000
 7BC  H7   C2  O2  110.03  3.000
 7BC  H6   C2  O2  110.02  3.000
 7BC  C1   C2  O2  106.32  3.000
 7BC  H9   C1  H8  106.31  3.000
 7BC  H9   C1  C   108.53  3.000
 7BC  H8   C1  C   108.55  3.000
 7BC  H9   C1  C2  110.72  3.000
 7BC  H8   C1  C2  110.74  3.000
 7BC  C    C1  C2  111.81  3.000
 7BC  O    C   O1  123.45  3.000
 7BC  O1   C   C1  111.72  3.000
 7BC  O    C   C1  124.83  3.000
 7BC  H10  O1  C   110.04  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
 7BC  CONST_01  H10  O1  C   C1   180.00   0.0  0
 7BC  Var_01    C5   C4  C3  O3     0.06  30.0  2
 7BC  Var_02    C1   C2  O2  C3   179.99  30.0  3
 7BC  Var_03    C    C1  C2  O2  -179.84  30.0  3
 7BC  Var_04    O    C   C1  C2    -0.08  30.0  3
 7BC  Var_05    H3   C5  C4  C3  -179.95   0.0  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
 7BC  plan-1  C1   0.020
 7BC  plan-1  C    0.020
 7BC  plan-1  O1   0.020
 7BC  plan-1  O    0.020
 7BC  plan-1  H10  0.020
 7BC  plan-2  C3   0.020
 7BC  plan-2  C4   0.020
 7BC  plan-2  C5   0.020
 7BC  plan-2  H1   0.020
 7BC  plan-2  H3   0.020
 7BC  plan-2  H4   0.020
 7BC  plan-3  O3   0.020
 7BC  plan-3  C3   0.020
 7BC  plan-3  C4   0.020
 7BC  plan-3  O2   0.020

