# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 23:17:22 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: 2-[(3,5-dichlorophenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccccc1Nc2cc(Cl)cc(Cl)c2
#
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
 FQ7  FQ7  '2-[(3,5-dichlorophenyl)amino]benzoic acid'  ligand  26  18  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FQ7
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
 FQ7  C4    C   CR16   0  -0.266   4.0464   0.1770  -2.0398
 FQ7  C5    C   CR16   0  -0.259   4.5615   0.4573  -0.7815
 FQ7  C6    C   CR16   0  -0.296   3.7657   0.2589   0.3367
 FQ7  O2    O   OC    -1  -0.594   1.8991   0.2025   2.4872
 FQ7  O3    O   O      0  -0.583   1.1179  -1.6669   1.5550
 FQ7  C1    C   CR6    0  -0.106   2.4693  -0.2453   0.2451
 FQ7  C3    C   CR16   0  -0.322   2.7401  -0.2658  -2.1621
 FQ7  C2    C   CR6    0   0.298   1.9456  -0.4828  -1.0340
 FQ7  C1'   C   CR6    0   0.398  -0.5038  -0.4402  -0.6820
 FQ7  C2'   C   CR16   0  -0.315  -1.7072  -1.1266  -0.8959
 FQ7  C3'   C   CR6    0  -0.032  -2.8811  -0.6264  -0.3706
 FQ7  CL3'  CL  CL     0  -0.124  -4.3549  -1.4977  -0.6461
 FQ7  C4'   C   CR16   0  -0.230  -2.9305   0.5389   0.3794
 FQ7  C5'   C   CR6    0  -0.040  -1.7277   1.2026   0.5662
 FQ7  CL5'  CL  CL     0  -0.125  -1.7329   2.6791   1.4764
 FQ7  C6'   C   CR16   0  -0.273  -0.5287   0.7531   0.0497
 FQ7  H1    H   HCR6   0   0.253   4.6484   0.3247  -2.9271
 FQ7  H2    H   HCR6   0   0.248   5.5733   0.8258  -0.6715
 FQ7  H3    H   HCR6   0   0.247   4.1680   0.4719   1.3189
 FQ7  H4    H   HNH1   0   0.397   0.5117  -1.5704  -2.0161
 FQ7  H6    H   HCR6   0   0.258   2.3209  -0.4450  -3.1453
 FQ7  H7    H   HCR6   0   0.285  -1.7125  -2.0460  -1.4671
 FQ7  H8    H   HCR6   0   0.290  -3.8563   0.9113   0.7924
 FQ7  H9    H   HCR6   0   0.294   0.3723   1.3269   0.2090
 FQ7  N2    N   NH1    0  -0.792   0.6402  -0.9390  -1.2420
 FQ7  C1A   C   C      0   0.388   1.7472  -0.5953   1.5438

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
 FQ7  CL5'  C5'  single    1.735  0.020  1.735
 FQ7  CL3'  C3'  single    1.734  0.020  1.734
 FQ7  C4'   C5'  aromatic  1.386  0.020  1.386
 FQ7  C4'   C3'  aromatic  1.387  0.020  1.387
 FQ7  C5'   C6'  aromatic  1.381  0.020  1.381
 FQ7  C3'   C2'  aromatic  1.380  0.020  1.380
 FQ7  C6'   C1'  aromatic  1.400  0.020  1.400
 FQ7  C2'   C1'  aromatic  1.402  0.020  1.402
 FQ7  C1'   N2   single    1.368  0.020  1.368
 FQ7  C3    C2   aromatic  1.397  0.020  1.397
 FQ7  C3    C4   aromatic  1.385  0.020  1.385
 FQ7  N2    C2   single    1.398  0.020  1.398
 FQ7  C2    C1   aromatic  1.402  0.020  1.402
 FQ7  C4    C5   aromatic  1.388  0.020  1.388
 FQ7  C1    C1A  single    1.527  0.020  1.527
 FQ7  C1    C6   aromatic  1.394  0.020  1.394
 FQ7  C5    C6   aromatic  1.387  0.020  1.387
 FQ7  O3    C1A  deloc     1.243  0.020  1.243
 FQ7  C1A   O2   deloc     1.245  0.020  1.245
 FQ7  C4    H1   single    0.930  0.020  1.080
 FQ7  C5    H2   single    0.930  0.020  1.080
 FQ7  C6    H3   single    0.930  0.020  1.080
 FQ7  N2    H4   single    0.860  0.020  1.020
 FQ7  C3    H6   single    0.930  0.020  1.080
 FQ7  C2'   H7   single    0.930  0.020  1.080
 FQ7  C4'   H8   single    0.930  0.020  1.080
 FQ7  C6'   H9   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
 FQ7  H1    C4   C3    119.73  3.000
 FQ7  H1    C4   C5    120.61  3.000
 FQ7  C3    C4   C5    119.64  3.000
 FQ7  H2    C5   C6    120.21  3.000
 FQ7  H2    C5   C4    120.51  3.000
 FQ7  C6    C5   C4    119.28  3.000
 FQ7  H3    C6   C1    118.45  3.000
 FQ7  H3    C6   C5    119.35  3.000
 FQ7  C1    C6   C5    122.17  3.000
 FQ7  C2    C1   C1A   124.09  3.000
 FQ7  C1A   C1   C6    117.83  3.000
 FQ7  C2    C1   C6    117.94  3.000
 FQ7  H6    C3   C2    119.15  3.000
 FQ7  H6    C3   C4    119.86  3.000
 FQ7  C2    C3   C4    121.00  3.000
 FQ7  C3    C2   C1    119.86  3.000
 FQ7  C1    C2   N2    122.65  3.000
 FQ7  C3    C2   N2    117.49  3.000
 FQ7  C6'   C1'  C2'   118.81  3.000
 FQ7  C2'   C1'  N2    118.49  3.000
 FQ7  C6'   C1'  N2    122.66  3.000
 FQ7  H7    C2'  C3'   120.30  3.000
 FQ7  H7    C2'  C1'   120.04  3.000
 FQ7  C3'   C2'  C1'   119.65  3.000
 FQ7  C4'   C3'  CL3'  118.55  3.000
 FQ7  C4'   C3'  C2'   122.74  3.000
 FQ7  CL3'  C3'  C2'   118.72  3.000
 FQ7  H8    C4'  C5'   121.81  3.000
 FQ7  H8    C4'  C3'   121.81  3.000
 FQ7  C5'   C4'  C3'   116.38  3.000
 FQ7  C6'   C5'  CL5'  118.43  3.000
 FQ7  C6'   C5'  C4'   123.17  3.000
 FQ7  CL5'  C5'  C4'   118.40  3.000
 FQ7  H9    C6'  C5'   119.75  3.000
 FQ7  H9    C6'  C1'   121.01  3.000
 FQ7  C5'   C6'  C1'   119.24  3.000
 FQ7  H4    N2   C1'   115.88  3.000
 FQ7  H4    N2   C2    115.97  3.000
 FQ7  C1'   N2   C2    126.93  3.000
 FQ7  C1    C1A  O3    116.41  3.000
 FQ7  O3    C1A  O2    127.41  3.000
 FQ7  C1    C1A  O2    116.11  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
 FQ7  CONST_01  C1    C2   C3   C4       0.00   0.0  0
 FQ7  CONST_02  C1    C6   C5   C4       0.00   0.0  0
 FQ7  CONST_03  C2    C3   C4   C5       0.00   0.0  0
 FQ7  CONST_04  C2    C1   C6   C5       0.00   0.0  0
 FQ7  CONST_05  C3    C2   C1   C6       0.00   0.0  0
 FQ7  CONST_06  C3    C4   C5   C6       0.00   0.0  0
 FQ7  CONST_07  C4'   C5'  C6'  C1'      0.00   0.0  0
 FQ7  CONST_08  C4'   C3'  C2'  C1'      0.00   0.0  0
 FQ7  CONST_09  C5'   C4'  C3'  C2'      0.00   0.0  0
 FQ7  CONST_10  C5'   C6'  C1'  C2'      0.00   0.0  0
 FQ7  CONST_11  C6'   C5'  C4'  C3'      0.00   0.0  0
 FQ7  CONST_12  C6'   C1'  C2'  C3'      0.00   0.0  0
 FQ7  CONST_13  N2    C2   C3   C4     180.00   0.0  0
 FQ7  CONST_14  C1A   C1   C6   C5     180.00   0.0  0
 FQ7  CONST_15  N2    C2   C1   C6     180.00   0.0  0
 FQ7  CONST_16  C5'   C6'  C1'  N2     180.00   0.0  0
 FQ7  CONST_17  C3'   C2'  C1'  N2     180.00   0.0  0
 FQ7  CONST_18  C3    C2   C1   C1A    180.00   0.0  0
 FQ7  CONST_19  CL5'  C5'  C6'  C1'    180.00   0.0  0
 FQ7  CONST_20  CL3'  C3'  C2'  C1'    180.00   0.0  0
 FQ7  CONST_21  CL5'  C5'  C4'  C3'    180.00   0.0  0
 FQ7  CONST_22  C5'   C4'  C3'  CL3'   180.00   0.0  0
 FQ7  CONST_23  H3    C6   C5   C4     180.00   0.0  0
 FQ7  CONST_24  H6    C3   C4   C5     180.00   0.0  0
 FQ7  CONST_25  H1    C4   C5   C6     180.00   0.0  0
 FQ7  CONST_26  H2    C5   C6   C1     180.00   0.0  0
 FQ7  CONST_27  H8    C4'  C3'  C2'    180.00   0.0  0
 FQ7  CONST_28  H9    C6'  C1'  C2'    180.00   0.0  0
 FQ7  CONST_29  H7    C2'  C3'  C4'    180.00   0.0  0
 FQ7  Var_01    C1'   N2   C2   C1      48.39  30.0  2
 FQ7  Var_02    C6'   C1'  N2   C2       9.64  30.0  2
 FQ7  Var_03    O3    C1A  C1   C6    -136.50  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
 FQ7  plan-1  C4    0.020
 FQ7  plan-1  C5    0.020
 FQ7  plan-1  C6    0.020
 FQ7  plan-1  C1    0.020
 FQ7  plan-1  C3    0.020
 FQ7  plan-1  C2    0.020
 FQ7  plan-1  H1    0.020
 FQ7  plan-1  H2    0.020
 FQ7  plan-1  H3    0.020
 FQ7  plan-1  H6    0.020
 FQ7  plan-1  N2    0.020
 FQ7  plan-1  C1A   0.020
 FQ7  plan-2  C1'   0.020
 FQ7  plan-2  C2'   0.020
 FQ7  plan-2  C3'   0.020
 FQ7  plan-2  CL3'  0.020
 FQ7  plan-2  C4'   0.020
 FQ7  plan-2  C5'   0.020
 FQ7  plan-2  CL5'  0.020
 FQ7  plan-2  C6'   0.020
 FQ7  plan-2  H7    0.020
 FQ7  plan-2  H8    0.020
 FQ7  plan-2  H9    0.020
 FQ7  plan-2  N2    0.020
 FQ7  plan-3  O2    0.020
 FQ7  plan-3  O3    0.020
 FQ7  plan-3  C1    0.020
 FQ7  plan-3  C1A   0.020

