# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:24:00 2020
#   Inital geometry file: a 46 line input string
#   Ligand name: 2,4-dichloro-5-fluorobenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(F)c(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
 4Z4  4Z4  '2,4-dichloro-5-fluorobenzoic acid'  ligand  15  12  .  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_4Z4
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
 4Z4  C10   C   CR16  0  -0.142   0.7040   1.1908  -0.0813
 4Z4  O01   O   O     0  -0.414  -3.3091  -0.3259   0.5479
 4Z4  C02   C   C     0   0.522  -2.4115  -0.9809   0.0883
 4Z4  O03   O   OH1   0  -0.586  -2.5622  -2.2001  -0.4054
 4Z4  C04   C   CR6   0   0.030  -0.9916  -0.5334   0.0190
 4Z4  C05   C   CR16  0  -0.436   0.0211  -1.4911   0.0550
 4Z4  C06   C   CR6   0   0.654   1.3419  -1.1097   0.0401
 4Z4  F07   F   F     0  -0.285   2.2973  -2.0340   0.0894
 4Z4  C08   C   CR6   0  -0.237   1.6953   0.2276  -0.0302
 4Z4  CL09  CL  CL    0  -0.059   3.3506   0.6691  -0.0607
 4Z4  C11   C   CR6   0  -0.088  -0.6304   0.8138  -0.0461
 4Z4  CL12  CL  CL    0  -0.084  -1.7933   2.0812  -0.1459
 4Z4  H1    H   HCR6  0   0.319   0.9726   2.2358  -0.1495
 4Z4  H2    H   HOH1  0   0.494  -3.4828  -2.4876  -0.3069
 4Z4  H3    H   HCR6  0   0.311  -0.2123  -2.5456   0.1101

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
 4Z4  F07   C06   single    1.330  0.020  1.330
 4Z4  C06   C05   aromatic  1.375  0.020  1.375
 4Z4  C06   C08   aromatic  1.385  0.020  1.385
 4Z4  CL09  C08   single    1.714  0.020  1.714
 4Z4  C05   C04   aromatic  1.394  0.020  1.394
 4Z4  C08   C10   aromatic  1.383  0.020  1.383
 4Z4  O01   C02   double    1.202  0.020  1.202
 4Z4  C04   C02   single    1.490  0.020  1.490
 4Z4  C04   C11   aromatic  1.396  0.020  1.396
 4Z4  C10   C11   aromatic  1.387  0.020  1.387
 4Z4  C02   O03   single    1.324  0.020  1.324
 4Z4  C11   CL12  single    1.723  0.020  1.723
 4Z4  C10   H1    single    0.930  0.020  1.080
 4Z4  O03   H2    single    0.850  0.020  0.980
 4Z4  C05   H3    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
 4Z4  H1    C10  C11  120.22  3.000
 4Z4  H1    C10  C08  119.84  3.000
 4Z4  C11   C10  C08  119.95  3.000
 4Z4  C04   C02  O03  111.57  3.000
 4Z4  O03   C02  O01  124.00  3.000
 4Z4  C04   C02  O01  124.43  3.000
 4Z4  H2    O03  C02  110.08  3.000
 4Z4  C11   C04  C05  118.43  3.000
 4Z4  C11   C04  C02  122.57  3.000
 4Z4  C05   C04  C02  118.98  3.000
 4Z4  H3    C05  C06  118.58  3.000
 4Z4  H3    C05  C04  120.95  3.000
 4Z4  C06   C05  C04  120.46  3.000
 4Z4  C08   C06  F07  119.31  3.000
 4Z4  C08   C06  C05  120.90  3.000
 4Z4  F07   C06  C05  119.79  3.000
 4Z4  CL09  C08  C06  119.75  3.000
 4Z4  CL09  C08  C10  120.81  3.000
 4Z4  C06   C08  C10  119.44  3.000
 4Z4  CL12  C11  C04  122.53  3.000
 4Z4  CL12  C11  C10  116.61  3.000
 4Z4  C04   C11  C10  120.82  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
 4Z4  CONST_01  C05   C06  C08  C10     0.00   0.0  0
 4Z4  CONST_02  C05   C04  C11  C10     0.00   0.0  0
 4Z4  CONST_03  C08   C06  C05  C04     0.00   0.0  0
 4Z4  CONST_04  C08   C10  C11  C04     0.00   0.0  0
 4Z4  CONST_05  C11   C04  C05  C06     0.00   0.0  0
 4Z4  CONST_06  C11   C10  C08  C06     0.00   0.0  0
 4Z4  CONST_07  F07   C06  C08  C10   180.00   0.0  0
 4Z4  CONST_08  C02   C04  C11  C10   180.00   0.0  0
 4Z4  CONST_09  C06   C05  C04  C02   180.00   0.0  0
 4Z4  CONST_10  F07   C06  C05  C04   180.00   0.0  0
 4Z4  CONST_11  CL09  C08  C06  C05   180.00   0.0  0
 4Z4  CONST_12  CL12  C11  C04  C05   180.00   0.0  0
 4Z4  CONST_13  CL12  C11  C10  C08   180.00   0.0  0
 4Z4  CONST_14  C11   C10  C08  CL09  180.00   0.0  0
 4Z4  CONST_15  H1    C10  C11  C04   180.00   0.0  0
 4Z4  CONST_16  H3    C05  C06  C08   180.00   0.0  0
 4Z4  CONST_17  H2    O03  C02  C04   180.00   0.0  0
 4Z4  Var_01    C05   C04  C02  O01   151.24  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
 4Z4  plan-1  C10   0.020
 4Z4  plan-1  C02   0.020
 4Z4  plan-1  C04   0.020
 4Z4  plan-1  C05   0.020
 4Z4  plan-1  C06   0.020
 4Z4  plan-1  F07   0.020
 4Z4  plan-1  C08   0.020
 4Z4  plan-1  CL09  0.020
 4Z4  plan-1  C11   0.020
 4Z4  plan-1  CL12  0.020
 4Z4  plan-1  H1    0.020
 4Z4  plan-1  H3    0.020
 4Z4  plan-2  O01   0.020
 4Z4  plan-2  C02   0.020
 4Z4  plan-2  O03   0.020
 4Z4  plan-2  C04   0.020
 4Z4  plan-2  H2    0.020

