# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:21:06 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)\C=C\OC(=O)c1sccc1
#
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
 4Z0  4Z0  '(3E)-2-oxo-4-[(thiophen-2-ylcarbonyl)oxy]but-3-enoic acid'  ligand  21  15  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_4Z0
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
 4Z0  C13  C  CR15  0  -0.172   4.9561   0.1839  -0.0074
 4Z0  O01  O  O     0  -0.401   1.2308   2.3954  -0.0408
 4Z0  C02  C  C     0   0.617   1.3951   1.2083  -0.0311
 4Z0  O03  O  O2    0  -0.457   0.3703   0.3078  -0.0285
 4Z0  C04  C  C1    0   0.184  -0.9025   0.7391  -0.0364
 4Z0  C05  C  C1    0  -0.472  -1.8997  -0.1508  -0.0396
 4Z0  C06  C  C     0   0.240  -3.2773   0.3212  -0.0465
 4Z0  C07  C  C     0   0.493  -4.3436  -0.7848  -0.0311
 4Z0  O08  O  O     0  -0.403  -4.0687  -1.9553  -0.0197
 4Z0  O09  O  OH1   0  -0.571  -5.5563  -0.2820  -0.0314
 4Z0  O10  O  O     0  -0.367  -3.6228   1.4800  -0.0608
 4Z0  C11  C  CR5   0  -0.363   2.6703   0.5203  -0.0205
 4Z0  C12  C  CR15  0  -0.166   3.9032   1.1212  -0.0207
 4Z0  C14  C  CR15  0  -0.441   4.5010  -1.1060   0.0027
 4Z0  S15  S  S2    0   0.294   2.8018  -1.1964  -0.0043
 4Z0  H1   H  HCR5  0   0.283   6.0031   0.4466  -0.0050
 4Z0  H2   H  H     0   0.304  -1.0594   1.8117  -0.0384
 4Z0  H4   H  H     0   0.302  -1.7001  -1.2135  -0.0361
 4Z0  H6   H  HOH1  0   0.494  -6.2168  -0.9921  -0.0210
 4Z0  H7   H  HCR5  0   0.287   4.0425   2.1928  -0.0297
 4Z0  H8   H  HCR5  0   0.315   5.0902  -2.0108   0.0135

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
 4Z0  C14  S15  aromatic  1.702  0.020  1.702
 4Z0  C14  C13  aromatic  1.368  0.020  1.368
 4Z0  S15  C11  aromatic  1.722  0.020  1.722
 4Z0  C13  C12  aromatic  1.410  0.020  1.410
 4Z0  O10  C06  double    1.209  0.020  1.209
 4Z0  C12  C11  aromatic  1.372  0.020  1.372
 4Z0  C11  C02  single    1.449  0.020  1.449
 4Z0  C02  O03  single    1.364  0.020  1.364
 4Z0  C02  O01  double    1.198  0.020  1.198
 4Z0  C06  C05  single    1.456  0.020  1.456
 4Z0  C06  C07  single    1.536  0.020  1.536
 4Z0  O03  C04  single    1.344  0.020  1.344
 4Z0  O08  C07  double    1.202  0.020  1.202
 4Z0  C05  C04  double    1.336  0.020  1.336
 4Z0  C07  O09  single    1.313  0.020  1.313
 4Z0  C13  H1   single    0.930  0.020  1.080
 4Z0  C04  H2   single    0.930  0.020  1.080
 4Z0  C05  H4   single    0.930  0.020  1.080
 4Z0  O09  H6   single    0.850  0.020  0.980
 4Z0  C12  H7   single    0.930  0.020  1.080
 4Z0  C14  H8   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
 4Z0  H1   C13  C14  123.52  3.000
 4Z0  H1   C13  C12  124.24  3.000
 4Z0  C14  C13  C12  112.25  3.000
 4Z0  C11  C02  O03  110.34  3.000
 4Z0  O03  C02  O01  123.42  3.000
 4Z0  C11  C02  O01  126.23  3.000
 4Z0  C04  O03  C02  119.98  3.000
 4Z0  H2   C04  C05  123.42  3.000
 4Z0  H2   C04  O03  117.04  3.000
 4Z0  C05  C04  O03  119.54  3.000
 4Z0  H4   C05  C06  119.55  3.000
 4Z0  H4   C05  C04  121.11  3.000
 4Z0  C06  C05  C04  119.34  3.000
 4Z0  O10  C06  C07  119.45  3.000
 4Z0  C07  C06  C05  115.04  3.000
 4Z0  O10  C06  C05  125.52  3.000
 4Z0  O09  C07  O08  125.74  3.000
 4Z0  O09  C07  C06  111.43  3.000
 4Z0  O08  C07  C06  122.83  3.000
 4Z0  H6   O09  C07  110.40  3.000
 4Z0  S15  C11  C12  111.60  3.000
 4Z0  C12  C11  C02  125.66  3.000
 4Z0  S15  C11  C02  122.73  3.000
 4Z0  H7   C12  C11  123.39  3.000
 4Z0  H7   C12  C13  124.27  3.000
 4Z0  C11  C12  C13  112.33  3.000
 4Z0  H8   C14  S15  120.03  3.000
 4Z0  H8   C14  C13  127.49  3.000
 4Z0  S15  C14  C13  112.48  3.000
 4Z0  C14  S15  C11   91.34  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
 4Z0  CONST_01  C11  S15  C14  C13    0.00   0.0  0
 4Z0  CONST_02  S15  C11  C12  C13    0.00   0.0  0
 4Z0  CONST_03  C14  C13  C12  C11    0.00   0.0  0
 4Z0  CONST_04  S15  C14  C13  C12    0.00   0.0  0
 4Z0  CONST_05  C14  S15  C11  C12    0.00   0.0  0
 4Z0  CONST_06  C02  C11  C12  C13  180.00   0.0  0
 4Z0  CONST_07  C14  S15  C11  C02  180.00   0.0  0
 4Z0  CONST_08  H8   C14  S15  C11  180.00   0.0  0
 4Z0  CONST_09  H1   C13  C12  C11  180.00   0.0  0
 4Z0  CONST_10  H7   C12  C13  C14  180.00   0.0  0
 4Z0  CONST_11  H6   O09  C07  C06  180.00   0.0  0
 4Z0  Var_01    S15  C11  C02  O01  179.90  30.0  3
 4Z0  Var_02    C11  C02  O03  C04  179.97  30.0  1
 4Z0  Var_03    C06  C05  C04  O03  179.93   0.0  2
 4Z0  Var_04    C05  C04  O03  C02  179.72  30.0  3
 4Z0  Var_05    O10  C06  C05  C04    0.64  30.0  3
 4Z0  Var_06    O08  C07  C06  C05   -0.30  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
 4Z0  plan-1  C13  0.020
 4Z0  plan-1  C02  0.020
 4Z0  plan-1  C11  0.020
 4Z0  plan-1  C12  0.020
 4Z0  plan-1  C14  0.020
 4Z0  plan-1  S15  0.020
 4Z0  plan-1  H1   0.020
 4Z0  plan-1  H7   0.020
 4Z0  plan-1  H8   0.020
 4Z0  plan-2  C05  0.020
 4Z0  plan-2  C06  0.020
 4Z0  plan-2  C07  0.020
 4Z0  plan-2  O10  0.020
 4Z0  plan-3  C06  0.020
 4Z0  plan-3  C07  0.020
 4Z0  plan-3  O08  0.020
 4Z0  plan-3  O09  0.020
 4Z0  plan-3  H6   0.020
 4Z0  plan-4  O01  0.020
 4Z0  plan-4  C02  0.020
 4Z0  plan-4  O03  0.020
 4Z0  plan-4  C11  0.020
 4Z0  plan-5  O03  0.020
 4Z0  plan-5  C04  0.020
 4Z0  plan-5  C05  0.020
 4Z0  plan-5  C06  0.020
 4Z0  plan-5  H2   0.020
 4Z0  plan-5  H4   0.020

