# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 02:44:13 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: (2E)-3-(phenylsulfanyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)\C=C\Sc1ccccc1
#
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
 4ZD  4ZD  '(2E)-3-(phenylsulfanyl)prop-2-enoic acid'  ligand  19  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4ZD
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
 4ZD  C10  C  CR16   0  -0.263  -3.9589   0.9276   0.1530
 4ZD  O01  O  O      0  -0.601   3.2503   1.6544   0.5486
 4ZD  C02  C  C      0   0.397   3.4713   0.4310   0.6352
 4ZD  O03  O  OC    -1  -0.612   4.5124  -0.1183   1.0479
 4ZD  C04  C  C1     0  -0.369   2.3666  -0.5131   0.2099
 4ZD  C05  C  C1     0  -0.374   1.1923  -0.0759  -0.2394
 4ZD  S06  S  S2     0   0.082  -0.0413  -1.1549  -0.8603
 4ZD  C07  C  CR6    0  -0.126  -1.5355  -0.3058  -0.4492
 4ZD  C08  C  CR16   0  -0.239  -1.6584   0.4651   0.7042
 4ZD  C09  C  CR16   0  -0.242  -2.8646   1.0884   0.9926
 4ZD  C11  C  CR16   0  -0.243  -3.8386   0.1430  -0.9869
 4ZD  C12  C  CR16   0  -0.264  -2.6305  -0.4648  -1.2960
 4ZD  H1   H  HCR6   0   0.260  -4.8991   1.4104   0.3852
 4ZD  H3   H  H      0   0.241   2.5598  -1.5791   0.2864
 4ZD  H5   H  H      0   0.292   0.9804   0.9862  -0.3090
 4ZD  H7   H  HCR6   0   0.271  -0.8205   0.5778   1.3804
 4ZD  H8   H  HCR6   0   0.262  -2.9495   1.6926   1.8866
 4ZD  H9   H  HCR6   0   0.262  -4.6848   0.0122  -1.6488
 4ZD  H10  H  HCR6   0   0.267  -2.5393  -1.0558  -2.1990

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
 4ZD  S06  C05  single    1.753  0.020  1.753
 4ZD  S06  C07  single    1.767  0.020  1.767
 4ZD  C04  C05  double    1.331  0.020  1.331
 4ZD  C04  C02  single    1.514  0.020  1.514
 4ZD  C02  O01  deloc     1.246  0.020  1.246
 4ZD  C02  O03  deloc     1.247  0.020  1.247
 4ZD  C07  C08  aromatic  1.393  0.020  1.393
 4ZD  C07  C12  aromatic  1.393  0.020  1.393
 4ZD  C08  C09  aromatic  1.388  0.020  1.388
 4ZD  C12  C11  aromatic  1.387  0.020  1.387
 4ZD  C09  C10  aromatic  1.389  0.020  1.389
 4ZD  C11  C10  aromatic  1.389  0.020  1.389
 4ZD  C10  H1   single    0.930  0.020  1.080
 4ZD  C04  H3   single    0.930  0.020  1.080
 4ZD  C05  H5   single    0.930  0.020  1.080
 4ZD  C08  H7   single    0.930  0.020  1.080
 4ZD  C09  H8   single    0.930  0.020  1.080
 4ZD  C11  H9   single    0.930  0.020  1.080
 4ZD  C12  H10  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
 4ZD  H1   C10  C11  120.23  3.000
 4ZD  H1   C10  C09  120.22  3.000
 4ZD  C11  C10  C09  119.56  3.000
 4ZD  C04  C02  O03  115.30  3.000
 4ZD  O03  C02  O01  127.11  3.000
 4ZD  C04  C02  O01  117.59  3.000
 4ZD  H3   C04  C05  120.20  3.000
 4ZD  H3   C04  C02  117.55  3.000
 4ZD  C05  C04  C02  122.25  3.000
 4ZD  H5   C05  S06  116.26  3.000
 4ZD  H5   C05  C04  121.02  3.000
 4ZD  S06  C05  C04  122.57  3.000
 4ZD  C07  S06  C05  102.53  3.000
 4ZD  C12  C07  C08  119.81  3.000
 4ZD  C12  C07  S06  117.92  3.000
 4ZD  C08  C07  S06  122.22  3.000
 4ZD  H7   C08  C09  119.74  3.000
 4ZD  H7   C08  C07  120.44  3.000
 4ZD  C09  C08  C07  119.82  3.000
 4ZD  H8   C09  C08  119.37  3.000
 4ZD  H8   C09  C10  120.14  3.000
 4ZD  C08  C09  C10  120.48  3.000
 4ZD  H9   C11  C12  119.45  3.000
 4ZD  H9   C11  C10  120.16  3.000
 4ZD  C12  C11  C10  120.38  3.000
 4ZD  H10  C12  C11  119.88  3.000
 4ZD  H10  C12  C07  120.18  3.000
 4ZD  C11  C12  C07  119.93  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
 4ZD  CONST_01  C07  C08  C09  C10    0.00   0.0  0
 4ZD  CONST_02  C07  C12  C11  C10    0.00   0.0  0
 4ZD  CONST_03  C11  C12  C07  C08    0.00   0.0  0
 4ZD  CONST_04  C11  C10  C09  C08    0.00   0.0  0
 4ZD  CONST_05  C12  C07  C08  C09    0.00   0.0  0
 4ZD  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 4ZD  CONST_07  C09  C08  C07  S06  180.00   0.0  0
 4ZD  CONST_08  C11  C12  C07  S06  180.00   0.0  0
 4ZD  CONST_09  H7   C08  C09  C10  180.00   0.0  0
 4ZD  CONST_10  H10  C12  C11  C10  180.00   0.0  0
 4ZD  CONST_11  H8   C09  C08  C07  180.00   0.0  0
 4ZD  CONST_12  H9   C11  C12  C07  180.00   0.0  0
 4ZD  CONST_13  H1   C10  C09  C08  180.00   0.0  0
 4ZD  Var_01    C08  C07  S06  C05  -33.61  30.0  2
 4ZD  Var_02    H5   C05  S06  C07  -35.09  30.0  3
 4ZD  Var_03    S06  C05  C04  C02  174.71   0.0  2
 4ZD  Var_04    C05  C04  C02  O01   -0.21  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
 4ZD  plan-1  C10  0.020
 4ZD  plan-1  S06  0.020
 4ZD  plan-1  C07  0.020
 4ZD  plan-1  C08  0.020
 4ZD  plan-1  C09  0.020
 4ZD  plan-1  C11  0.020
 4ZD  plan-1  C12  0.020
 4ZD  plan-1  H1   0.020
 4ZD  plan-1  H7   0.020
 4ZD  plan-1  H8   0.020
 4ZD  plan-1  H9   0.020
 4ZD  plan-1  H10  0.020
 4ZD  plan-2  O01  0.020
 4ZD  plan-2  C02  0.020
 4ZD  plan-2  O03  0.020
 4ZD  plan-2  C04  0.020
 4ZD  plan-3  C02  0.020
 4ZD  plan-3  C04  0.020
 4ZD  plan-3  C05  0.020
 4ZD  plan-3  S06  0.020
 4ZD  plan-3  H3   0.020
 4ZD  plan-3  H5   0.020

