# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 16:09:05 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: (~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)/C=C/c1ccc(Cl)cc1Cl
#
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
 5OO  5OO  '(~{E})-3-(2,4-dichlorophenyl)prop-2-enoic acid'  ligand  19  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_5OO
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
 5OO  O01  O   OH1   0  -0.601  -4.7125  -1.5542   0.0386
 5OO  C02  C   C     0   0.539  -3.9360  -0.4775  -0.0102
 5OO  C03  C   C1    0  -0.402  -2.5089  -0.8457   0.0069
 5OO  C04  C   C1    0  -0.213  -1.5713   0.1068  -0.0214
 5OO  C05  C   CR6   0   0.242  -0.1289  -0.1094  -0.0118
 5OO  C06  C   CR6   0  -0.120   0.7752   0.9592   0.0272
 5OO  CL1  CL  CL    0  -0.105   0.2187   2.5969   0.0695
 5OO  C08  C   CR16  0  -0.142   2.1475   0.7641   0.0379
 5OO  C09  C   CR6   0  -0.063   2.6393  -0.5282   0.0072
 5OO  CL2  CL  CL    0  -0.099   4.3453  -0.7793   0.0196
 5OO  C11  C   CR16  0  -0.173   1.7828  -1.6195  -0.0343
 5OO  C12  C   CR16  0  -0.342   0.4217  -1.3961  -0.0440
 5OO  O13  O   O     0  -0.445  -4.3669   0.6511  -0.0601
 5OO  H1   H   HOH1  0   0.483  -5.6451  -1.2924   0.0281
 5OO  H2   H   H     0   0.288  -2.2740  -1.9016   0.0478
 5OO  H3   H   H     0   0.272  -1.9083   1.1360  -0.0525
 5OO  H4   H   HCR6  0   0.308   2.8192   1.6101   0.0696
 5OO  H5   H   HCR6  0   0.293   2.1711  -2.6283  -0.0616
 5OO  H6   H   HCR6  0   0.279  -0.2341  -2.2552  -0.0818

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
 5OO  CL2  C09  single    1.724  0.020  1.724
 5OO  C11  C09  aromatic  1.388  0.020  1.388
 5OO  C11  C12  aromatic  1.379  0.020  1.379
 5OO  C09  C08  aromatic  1.383  0.020  1.383
 5OO  C12  C05  aromatic  1.400  0.020  1.400
 5OO  C08  C06  aromatic  1.386  0.020  1.386
 5OO  C05  C06  aromatic  1.400  0.020  1.400
 5OO  C05  C04  single    1.459  0.020  1.459
 5OO  C06  CL1  single    1.730  0.020  1.730
 5OO  C04  C03  double    1.337  0.020  1.337
 5OO  C03  C02  single    1.474  0.020  1.474
 5OO  O13  C02  double    1.209  0.020  1.209
 5OO  C02  O01  single    1.328  0.020  1.328
 5OO  O01  H1   single    0.850  0.020  0.980
 5OO  C03  H2   single    0.930  0.020  1.080
 5OO  C04  H3   single    0.930  0.020  1.080
 5OO  C08  H4   single    0.930  0.020  1.080
 5OO  C11  H5   single    0.930  0.020  1.080
 5OO  C12  H6   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
 5OO  H1   O01  C02  110.08  3.000
 5OO  O13  C02  C03  125.36  3.000
 5OO  O13  C02  O01  123.35  3.000
 5OO  C03  C02  O01  111.29  3.000
 5OO  H2   C03  C04  122.93  3.000
 5OO  H2   C03  C02  117.02  3.000
 5OO  C04  C03  C02  120.05  3.000
 5OO  H3   C04  C05  116.65  3.000
 5OO  H3   C04  C03  117.34  3.000
 5OO  C05  C04  C03  126.01  3.000
 5OO  C12  C05  C06  116.62  3.000
 5OO  C06  C05  C04  121.71  3.000
 5OO  C12  C05  C04  121.67  3.000
 5OO  C08  C06  CL1  116.84  3.000
 5OO  CL1  C06  C05  121.02  3.000
 5OO  C08  C06  C05  122.14  3.000
 5OO  H4   C08  C09  120.74  3.000
 5OO  H4   C08  C06  120.36  3.000
 5OO  C09  C08  C06  118.90  3.000
 5OO  C11  C09  CL2  119.75  3.000
 5OO  C11  C09  C08  121.06  3.000
 5OO  CL2  C09  C08  119.19  3.000
 5OO  H5   C11  C12  120.35  3.000
 5OO  H5   C11  C09  120.84  3.000
 5OO  C12  C11  C09  118.80  3.000
 5OO  H6   C12  C11  118.03  3.000
 5OO  H6   C12  C05  119.50  3.000
 5OO  C11  C12  C05  122.47  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
 5OO  CONST_01  C09  C11  C12  C05     0.00   0.0  0
 5OO  CONST_02  C09  C08  C06  C05     0.00   0.0  0
 5OO  CONST_03  C11  C09  C08  C06     0.00   0.0  0
 5OO  CONST_04  C11  C12  C05  C06     0.00   0.0  0
 5OO  CONST_05  C12  C11  C09  C08     0.00   0.0  0
 5OO  CONST_06  C12  C05  C06  C08     0.00   0.0  0
 5OO  CONST_07  C11  C12  C05  C04   180.00   0.0  0
 5OO  CONST_08  C08  C06  C05  C04   180.00   0.0  0
 5OO  CONST_09  CL2  C09  C08  C06   180.00   0.0  0
 5OO  CONST_10  C09  C08  C06  CL1   180.00   0.0  0
 5OO  CONST_11  C12  C05  C06  CL1   180.00   0.0  0
 5OO  CONST_12  C12  C11  C09  CL2   180.00   0.0  0
 5OO  CONST_13  H5   C11  C12  C05   180.00   0.0  0
 5OO  CONST_14  H4   C08  C06  C05   180.00   0.0  0
 5OO  CONST_15  H6   C12  C05  C06   180.00   0.0  0
 5OO  CONST_16  H1   O01  C02  C03   180.00   0.0  0
 5OO  Var_01    C12  C05  C04  C03     3.56  30.0  3
 5OO  Var_02    C05  C04  C03  C02  -179.88   0.0  2
 5OO  Var_03    C04  C03  C02  O01  -179.26  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
 5OO  plan-1  C04  0.020
 5OO  plan-1  C05  0.020
 5OO  plan-1  C06  0.020
 5OO  plan-1  CL1  0.020
 5OO  plan-1  C08  0.020
 5OO  plan-1  C09  0.020
 5OO  plan-1  CL2  0.020
 5OO  plan-1  C11  0.020
 5OO  plan-1  C12  0.020
 5OO  plan-1  H4   0.020
 5OO  plan-1  H5   0.020
 5OO  plan-1  H6   0.020
 5OO  plan-2  O01  0.020
 5OO  plan-2  C02  0.020
 5OO  plan-2  C03  0.020
 5OO  plan-2  O13  0.020
 5OO  plan-2  H1   0.020
 5OO  plan-3  C02  0.020
 5OO  plan-3  C03  0.020
 5OO  plan-3  C04  0.020
 5OO  plan-3  C05  0.020
 5OO  plan-3  H2   0.020
 5OO  plan-3  H3   0.020

