# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 01:55:39 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  20  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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  -0.173   4.9738   0.1458  -0.0191
 4Z0  O01  O  O      0  -0.412   1.2476   2.3490  -0.0894
 4Z0  C02  C  C      0   0.613   1.4048   1.1593  -0.0534
 4Z0  O03  O  O2     0  -0.462   0.3898   0.2632  -0.0280
 4Z0  C04  C  C1     0   0.165  -0.8966   0.6918  -0.0269
 4Z0  C05  C  C1     0  -0.480  -1.8879  -0.1975  -0.0216
 4Z0  C06  C  C      0   0.185  -3.2884   0.2588  -0.0183
 4Z0  C07  C  C      0   0.356  -4.3864  -0.8440  -0.0285
 4Z0  O08  O  O      0  -0.573  -3.9728  -2.0164  -0.0168
 4Z0  O09  O  OC    -1  -0.580  -5.5526  -0.4311  -0.0466
 4Z0  O10  O  O      0  -0.404  -3.5911   1.4344  -0.0082
 4Z0  C11  C  CR5    0  -0.359   2.6866   0.4765  -0.0311
 4Z0  C12  C  CR15   0  -0.170   3.9172   1.0798  -0.0528
 4Z0  C14  C  CR15   0  -0.443   4.5232  -1.1444   0.0279
 4Z0  S15  S  S2     0   0.288   2.8233  -1.2384   0.0309
 4Z0  H1   H  HCR5   0   0.281   6.0203   0.4113  -0.0286
 4Z0  H2   H  H      0   0.290  -1.0520   1.7642  -0.0293
 4Z0  H4   H  H      0   0.280  -1.6868  -1.2595  -0.0227
 4Z0  H7   H  HCR5   0   0.285   4.0530   2.1512  -0.0911
 4Z0  H8   H  HCR5   0   0.313   5.1150  -2.0466   0.0613

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  1.703  0.020  1.703
 4Z0  C14  C13  aromatic  1.367  0.020  1.367
 4Z0  S15  C11  aromatic  1.722  0.020  1.722
 4Z0  C13  C12  aromatic  1.411  0.020  1.411
 4Z0  O10  C06  double    1.214  0.020  1.214
 4Z0  C12  C11  aromatic  1.371  0.020  1.371
 4Z0  C11  C02  single    1.452  0.020  1.452
 4Z0  C02  O03  single    1.354  0.020  1.354
 4Z0  C02  O01  double    1.201  0.020  1.201
 4Z0  C06  C05  single    1.473  0.020  1.473
 4Z0  C06  C07  single    1.556  0.020  1.556
 4Z0  O03  C04  single    1.356  0.020  1.356
 4Z0  O08  C07  deloc     1.243  0.020  1.243
 4Z0  C05  C04  double    1.332  0.020  1.332
 4Z0  C07  O09  deloc     1.237  0.020  1.237
 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  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  123.48  3.000
 4Z0  H1   C13  C12  124.26  3.000
 4Z0  C14  C13  C12  112.26  3.000
 4Z0  C11  C02  O03  110.50  3.000
 4Z0  O03  C02  O01  123.93  3.000
 4Z0  C11  C02  O01  125.58  3.000
 4Z0  C04  O03  C02  120.13  3.000
 4Z0  H2   C04  C05  123.65  3.000
 4Z0  H2   C04  O03  116.67  3.000
 4Z0  C05  C04  O03  119.68  3.000
 4Z0  H4   C05  C06  118.77  3.000
 4Z0  H4   C05  C04  121.17  3.000
 4Z0  C06  C05  C04  120.06  3.000
 4Z0  O10  C06  C07  120.69  3.000
 4Z0  C07  C06  C05  116.83  3.000
 4Z0  O10  C06  C05  122.48  3.000
 4Z0  O09  C07  O08  128.93  3.000
 4Z0  O09  C07  C06  115.38  3.000
 4Z0  O08  C07  C06  115.68  3.000
 4Z0  S15  C11  C12  111.58  3.000
 4Z0  C12  C11  C02  125.82  3.000
 4Z0  S15  C11  C02  122.61  3.000
 4Z0  H7   C12  C11  123.35  3.000
 4Z0  H7   C12  C13  124.28  3.000
 4Z0  C11  C12  C13  112.37  3.000
 4Z0  H8   C14  S15  120.08  3.000
 4Z0  H8   C14  C13  127.52  3.000
 4Z0  S15  C14  C13  112.41  3.000
 4Z0  C14  S15  C11   91.39  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  Var_01    S15  C11  C02  O01  179.59  30.0  1
 4Z0  Var_02    C11  C02  O03  C04  179.23  30.0  1
 4Z0  Var_03    C06  C05  C04  O03  179.91   0.0  2
 4Z0  Var_04    C05  C04  O03  C02  179.02  30.0  3
 4Z0  Var_05    O10  C06  C05  C04   -0.67  30.0  2
 4Z0  Var_06    O08  C07  C06  C05    1.11  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-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

