# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 00:51:43 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: (E)-3-(4-chlorophenyl)but-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=C/C(O)=O)\c1ccc(Cl)cc1
#
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
 6ZX  6ZX  '(E)-3-(4-chlorophenyl)but-2-enoic acid'  ligand  21  13  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_6ZX
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
 6ZX  C8    C   CR16   0  -0.316  -0.5659  -0.8892   0.6170
 6ZX  C13   C   CR16   0  -0.318  -0.8343   1.2461  -0.4199
 6ZX  C9    C   CR16   0  -0.196  -1.9352  -1.0933   0.5758
 6ZX  C12   C   CR16   0  -0.193  -2.2071   1.0571  -0.4744
 6ZX  C7    C   CR6    0   0.109   0.0179   0.2758   0.1116
 6ZX  C10   C   CR6    0  -0.059  -2.7489  -0.1159   0.0241
 6ZX  C4    C   C1     0  -0.452   2.3042  -0.5638  -0.0157
 6ZX  C5    C   C      0   0.092   1.4856   0.4851   0.1577
 6ZX  C2    C   C      0   0.391   3.8165  -0.6032  -0.0421
 6ZX  C6    C   CH3    0  -0.758   1.9404   1.9034   0.3509
 6ZX  O3    O   O      0  -0.593   4.4665   0.2266   0.6250
 6ZX  O1    O   OC    -1  -0.615   4.2910  -1.5158  -0.7502
 6ZX  CL11  CL  CL     0  -0.134  -4.4649  -0.3591  -0.0295
 6ZX  H8    H   HCR6   0   0.261   0.0555  -1.6496   1.0721
 6ZX  H9    H   HCR6   0   0.278  -2.3613  -2.0011   0.9810
 6ZX  H13   H   HCR6   0   0.261  -0.4318   2.1675  -0.8189
 6ZX  H12   H   HCR6   0   0.278  -2.8428   1.8202  -0.9029
 6ZX  H4    H   H      0   0.224   1.8418  -1.5239  -0.2300
 6ZX  H61C  H   HCH3   0   0.234   1.3994   2.3746   1.1738
 6ZX  H62C  H   HCH3   0   0.268   3.0038   1.9512   0.5556
 6ZX  H63C  H   HCH3   0   0.237   1.7399   2.5056  -0.5387

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
 6ZX  C8   C9    aromatic  1.385  0.020  1.385
 6ZX  C8   C7    aromatic  1.398  0.020  1.398
 6ZX  C13  C12   aromatic  1.387  0.020  1.387
 6ZX  C13  C7    aromatic  1.396  0.020  1.396
 6ZX  C9   C10   aromatic  1.386  0.020  1.386
 6ZX  C12  C10   aromatic  1.385  0.020  1.385
 6ZX  C7   C5    single    1.483  0.020  1.483
 6ZX  C10  CL11  single    1.734  0.020  1.734
 6ZX  C4   C5    double    1.342  0.020  1.342
 6ZX  C4   C2    single    1.513  0.020  1.513
 6ZX  C5   C6    single    1.502  0.020  1.502
 6ZX  C2   O3    deloc     1.247  0.020  1.247
 6ZX  C2   O1    deloc     1.249  0.020  1.249
 6ZX  C8   H8    single    0.930  0.020  1.080
 6ZX  C9   H9    single    0.930  0.020  1.080
 6ZX  C13  H13   single    0.930  0.020  1.080
 6ZX  C12  H12   single    0.930  0.020  1.080
 6ZX  C4   H4    single    0.930  0.020  1.080
 6ZX  C6   H61C  single    0.970  0.020  1.090
 6ZX  C6   H62C  single    0.970  0.020  1.090
 6ZX  C6   H63C  single    0.970  0.020  1.090

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
 6ZX  H8    C8   C7    119.86  3.000
 6ZX  H8    C8   C9    118.46  3.000
 6ZX  C7    C8   C9    121.67  3.000
 6ZX  H13   C13  C7    120.34  3.000
 6ZX  H13   C13  C12   118.03  3.000
 6ZX  C7    C13  C12   121.62  3.000
 6ZX  H9    C9   C10   120.64  3.000
 6ZX  H9    C9   C8    120.14  3.000
 6ZX  C10   C9   C8    119.22  3.000
 6ZX  H12   C12  C10   120.68  3.000
 6ZX  H12   C12  C13   120.08  3.000
 6ZX  C10   C12  C13   119.25  3.000
 6ZX  C5    C7   C13   121.17  3.000
 6ZX  C5    C7   C8    121.31  3.000
 6ZX  C13   C7   C8    117.51  3.000
 6ZX  CL11  C10  C12   119.66  3.000
 6ZX  CL11  C10  C9    119.62  3.000
 6ZX  C12   C10  C9    120.71  3.000
 6ZX  H4    C4   C2    113.50  3.000
 6ZX  H4    C4   C5    117.16  3.000
 6ZX  C2    C4   C5    129.22  3.000
 6ZX  C6    C5   C4    124.76  3.000
 6ZX  C6    C5   C7    115.90  3.000
 6ZX  C4    C5   C7    119.30  3.000
 6ZX  O1    C2   O3    126.26  3.000
 6ZX  O1    C2   C4    114.12  3.000
 6ZX  O3    C2   C4    119.61  3.000
 6ZX  H63C  C6   H62C  108.02  3.000
 6ZX  H63C  C6   H61C  106.55  3.000
 6ZX  H62C  C6   H61C  108.95  3.000
 6ZX  H63C  C6   C5    111.11  3.000
 6ZX  H62C  C6   C5    111.29  3.000
 6ZX  H61C  C6   C5    110.76  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
 6ZX  CONST_01  C12   C10  C9   C8     0.00   0.0  0
 6ZX  CONST_02  C12   C13  C7   C8     0.00   0.0  0
 6ZX  CONST_03  C9    C10  C12  C13    0.00   0.0  0
 6ZX  CONST_04  C9    C8   C7   C13    0.00   0.0  0
 6ZX  CONST_05  C10   C9   C8   C7     0.00   0.0  0
 6ZX  CONST_06  C10   C12  C13  C7     0.00   0.0  0
 6ZX  CONST_07  CL11  C10  C9   C8   180.00   0.0  0
 6ZX  CONST_08  CL11  C10  C12  C13  180.00   0.0  0
 6ZX  CONST_09  C5    C7   C8   C9   180.00   0.0  0
 6ZX  CONST_10  C5    C7   C13  C12  180.00   0.0  0
 6ZX  CONST_11  H13   C13  C7   C8   180.00   0.0  0
 6ZX  CONST_12  H8    C8   C7   C13  180.00   0.0  0
 6ZX  CONST_13  H12   C12  C10  C9   180.00   0.0  0
 6ZX  CONST_14  H9    C9   C10  C12  180.00   0.0  0
 6ZX  Var_01    C4    C5   C7   C8    35.80  30.0  2
 6ZX  Var_02    C2    C4   C5   C7   178.54   0.0  2
 6ZX  Var_03    H61C  C6   C5   C7    48.18  30.0  3
 6ZX  Var_04    O3    C2   C4   C5    29.91  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
 6ZX  plan-1  C8    0.020
 6ZX  plan-1  C13   0.020
 6ZX  plan-1  C9    0.020
 6ZX  plan-1  C12   0.020
 6ZX  plan-1  C7    0.020
 6ZX  plan-1  C10   0.020
 6ZX  plan-1  C5    0.020
 6ZX  plan-1  CL11  0.020
 6ZX  plan-1  H8    0.020
 6ZX  plan-1  H9    0.020
 6ZX  plan-1  H13   0.020
 6ZX  plan-1  H12   0.020
 6ZX  plan-2  C4    0.020
 6ZX  plan-2  C2    0.020
 6ZX  plan-2  O3    0.020
 6ZX  plan-2  O1    0.020
 6ZX  plan-3  C7    0.020
 6ZX  plan-3  C4    0.020
 6ZX  plan-3  C5    0.020
 6ZX  plan-3  C2    0.020
 6ZX  plan-3  C6    0.020
 6ZX  plan-3  H4    0.020

