# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 22:19:09 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: (2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1)C(O)=O
#
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
 FTJ  FTJ  '(2R)-2-{4-[(6-chloroquinoxalin-2-yl)oxy]phenoxy}propanoic acid'  ligand  37  24  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FTJ
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
 FTJ  O4   O   OH1   0  -0.591  -6.9742   2.0125   0.9481
 FTJ  C4   C   CR16  0  -0.208   4.1660   2.0340   0.0261
 FTJ  C3   C   CR6   0  -0.045   5.3160   1.2287   0.1097
 FTJ  O3   O   O     0  -0.423  -6.1103   2.1819  -1.1060
 FTJ  C2   C   CR16  0  -0.261   5.2345  -0.1371   0.1398
 FTJ  O2   O   O2    0  -0.476  -4.3694   0.2850  -0.6474
 FTJ  C1   C   CR66  0   0.221   3.9659  -0.7432   0.0857
 FTJ  CL1  CL  CL    0  -0.115   6.8633   1.9996   0.1764
 FTJ  C5   C   CR16  0  -0.312   2.9278   1.4507  -0.0290
 FTJ  C6   C   CR66  0   0.253   2.8019   0.0496  -0.0016
 FTJ  N1   N   N     0  -0.429   1.5723  -0.5213  -0.0602
 FTJ  N2   N   N     0  -0.375   3.8749  -2.1001   0.1184
 FTJ  C8   C   CR16  0  -0.133   2.6956  -2.6265   0.0604
 FTJ  C7   C   CR6   0   0.438   1.5254  -1.8086  -0.0330
 FTJ  C9   C   CR6   0   0.329  -0.8084  -1.7448  -0.2036
 FTJ  C10  C   CR16  0  -0.286  -1.2413  -1.3165  -1.4491
 FTJ  C11  C   CR16  0  -0.350  -2.4452  -0.6467  -1.5592
 FTJ  C14  C   CR16  0  -0.296  -1.5668  -1.5033   0.9232
 FTJ  C13  C   CR16  0  -0.375  -2.7806  -0.8340   0.8164
 FTJ  C12  C   CR6   0   0.395  -3.2236  -0.3947  -0.4276
 FTJ  C15  C   CH1   0  -0.106  -5.2761   0.4961   0.4103
 FTJ  C17  C   CH3   0  -0.686  -6.1115  -0.7474   0.6967
 FTJ  C16  C   C     0   0.536  -6.1513   1.6569  -0.0267
 FTJ  H1   H   HOH1  0   0.490  -7.5380   2.7464   0.6600
 FTJ  H3   H   HCR6  0   0.292   6.1151  -0.7623   0.2070
 FTJ  H4   H   HCR6  0   0.281   2.0361   2.0595  -0.0951
 FTJ  H5   H   HCR6  0   0.294   2.6037  -3.7068   0.0839
 FTJ  H6   H   HCR6  0   0.276  -0.6493  -1.5097  -2.3344
 FTJ  H7   H   HCR6  0   0.274  -2.7910  -0.3125  -2.5290
 FTJ  H8   H   HCR6  0   0.278  -1.2260  -1.8395   1.8940
 FTJ  H9   H   HCR6  0   0.288  -3.3530  -0.6729   1.7193
 FTJ  H10  H   HCH1  0   0.279  -4.7528   0.8130   1.3206
 FTJ  H11  H   HCH3  0   0.258  -5.4727  -1.5847   0.9757
 FTJ  H12  H   HCH3  0   0.256  -6.7992  -0.5715   1.5213
 FTJ  H13  H   HCH3  0   0.250  -6.6882  -1.0373  -0.1819
 FTJ  O1   O   O2    0  -0.513   0.3638  -2.4703  -0.0887
 FTJ  H2   H   HCR6  0   0.290   4.2620   3.1108   0.0046

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
 FTJ  N2   C8   aromatic  1.293  0.020  1.293
 FTJ  N2   C1   aromatic  1.360  0.020  1.360
 FTJ  C8   C7   aromatic  1.431  0.020  1.431
 FTJ  C2   C1   aromatic  1.407  0.020  1.407
 FTJ  C2   C3   aromatic  1.369  0.020  1.369
 FTJ  C1   C6   aromatic  1.411  0.020  1.411
 FTJ  C7   O1   single    1.338  0.020  1.338
 FTJ  C7   N1   aromatic  1.288  0.020  1.288
 FTJ  O1   C9   single    1.383  0.020  1.383
 FTJ  CL1  C3   single    1.730  0.020  1.730
 FTJ  C14  C9   aromatic  1.380  0.020  1.380
 FTJ  C14  C13  aromatic  1.390  0.020  1.390
 FTJ  C3   C4   aromatic  1.406  0.020  1.406
 FTJ  C6   N1   aromatic  1.357  0.020  1.357
 FTJ  C6   C5   aromatic  1.407  0.020  1.407
 FTJ  C9   C10  aromatic  1.386  0.020  1.386
 FTJ  C13  C12  aromatic  1.392  0.020  1.392
 FTJ  C4   C5   aromatic  1.370  0.020  1.370
 FTJ  C10  C11  aromatic  1.382  0.020  1.382
 FTJ  O3   C16  double    1.201  0.020  1.201
 FTJ  C12  C11  aromatic  1.396  0.020  1.396
 FTJ  C12  O2   single    1.350  0.020  1.350
 FTJ  C16  C15  single    1.518  0.020  1.518
 FTJ  C16  O4   single    1.324  0.020  1.324
 FTJ  C15  O2   single    1.409  0.020  1.409
 FTJ  C15  C17  single    1.525  0.020  1.525
 FTJ  O4   H1   single    0.850  0.020  0.980
 FTJ  C4   H2   single    0.930  0.020  1.080
 FTJ  C2   H3   single    0.930  0.020  1.080
 FTJ  C5   H4   single    0.930  0.020  1.080
 FTJ  C8   H5   single    0.930  0.020  1.080
 FTJ  C10  H6   single    0.930  0.020  1.080
 FTJ  C11  H7   single    0.930  0.020  1.080
 FTJ  C14  H8   single    0.930  0.020  1.080
 FTJ  C13  H9   single    0.930  0.020  1.080
 FTJ  C15  H10  single    0.970  0.020  1.090
 FTJ  C17  H11  single    0.970  0.020  1.090
 FTJ  C17  H12  single    0.970  0.020  1.090
 FTJ  C17  H13  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
 FTJ  H1   O4   C16  110.24  3.000
 FTJ  H2   C4   C5   120.23  3.000
 FTJ  H2   C4   C3   119.92  3.000
 FTJ  C5   C4   C3   119.85  3.000
 FTJ  CL1  C3   C2   119.81  3.000
 FTJ  CL1  C3   C4   118.59  3.000
 FTJ  C2   C3   C4   121.60  3.000
 FTJ  H3   C2   C1   119.16  3.000
 FTJ  H3   C2   C3   121.97  3.000
 FTJ  C1   C2   C3   118.87  3.000
 FTJ  C15  O2   C12  119.95  3.000
 FTJ  N2   C1   C6   120.45  3.000
 FTJ  C6   C1   C2   120.27  3.000
 FTJ  N2   C1   C2   119.28  3.000
 FTJ  H4   C5   C6   119.21  3.000
 FTJ  H4   C5   C4   120.52  3.000
 FTJ  C6   C5   C4   120.27  3.000
 FTJ  N1   C6   C5   119.95  3.000
 FTJ  C5   C6   C1   119.14  3.000
 FTJ  N1   C6   C1   120.92  3.000
 FTJ  C7   N1   C6   116.90  3.000
 FTJ  C8   N2   C1   117.78  3.000
 FTJ  H5   C8   C7   120.10  3.000
 FTJ  H5   C8   N2   118.82  3.000
 FTJ  C7   C8   N2   121.08  3.000
 FTJ  C8   C7   N1   122.87  3.000
 FTJ  N1   C7   O1   121.66  3.000
 FTJ  C8   C7   O1   115.47  3.000
 FTJ  C14  C9   C10  120.53  3.000
 FTJ  C10  C9   O1   120.08  3.000
 FTJ  C14  C9   O1   119.33  3.000
 FTJ  H6   C10  C11  119.86  3.000
 FTJ  H6   C10  C9   120.58  3.000
 FTJ  C11  C10  C9   119.56  3.000
 FTJ  H7   C11  C12  119.48  3.000
 FTJ  H7   C11  C10  119.95  3.000
 FTJ  C12  C11  C10  120.56  3.000
 FTJ  H8   C14  C13  119.56  3.000
 FTJ  H8   C14  C9   120.34  3.000
 FTJ  C13  C14  C9   120.10  3.000
 FTJ  H9   C13  C12  122.07  3.000
 FTJ  H9   C13  C14  118.03  3.000
 FTJ  C12  C13  C14  119.91  3.000
 FTJ  C13  C12  C11  119.34  3.000
 FTJ  C11  C12  O2   115.59  3.000
 FTJ  C13  C12  O2   125.07  3.000
 FTJ  H10  C15  C16  107.04  3.000
 FTJ  H10  C15  C17  109.95  3.000
 FTJ  C16  C15  C17  111.20  3.000
 FTJ  H10  C15  O2   111.06  3.000
 FTJ  C17  C15  O2   111.79  3.000
 FTJ  C16  C15  O2   105.63  3.000
 FTJ  H13  C17  H12  108.63  3.000
 FTJ  H13  C17  H11  108.19  3.000
 FTJ  H12  C17  H11  107.50  3.000
 FTJ  H13  C17  C15  110.81  3.000
 FTJ  H12  C17  C15  110.90  3.000
 FTJ  H11  C17  C15  110.70  3.000
 FTJ  C15  C16  O3   124.98  3.000
 FTJ  C15  C16  O4   110.59  3.000
 FTJ  O3   C16  O4   124.42  3.000
 FTJ  C9   O1   C7   118.67  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
 FTJ  CONST_01  C1   C2   C3   C4     0.00   0.0  0
 FTJ  CONST_02  C1   C6   C5   C4     0.00   0.0  0
 FTJ  CONST_03  N1   C6   C5   C4   180.00   0.0  0
 FTJ  CONST_04  N2   C1   C2   C3   180.00   0.0  0
 FTJ  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 FTJ  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 FTJ  CONST_07  C8   N2   C1   C2   180.00   0.0  0
 FTJ  CONST_08  N1   C6   C1   C2   180.00   0.0  0
 FTJ  CONST_09  C5   C6   C1   C2     0.00   0.0  0
 FTJ  CONST_10  C5   C4   C3   C2     0.00   0.0  0
 FTJ  CONST_11  C7   C8   N2   C1     0.00   0.0  0
 FTJ  CONST_12  C7   N1   C6   C1     0.00   0.0  0
 FTJ  CONST_13  N2   C1   C6   C5   180.00   0.0  0
 FTJ  CONST_14  C7   N1   C6   C5   180.00   0.0  0
 FTJ  CONST_15  C8   N2   C1   C6     0.00   0.0  0
 FTJ  CONST_16  C8   C7   N1   C6     0.00   0.0  0
 FTJ  CONST_17  N2   C8   C7   N1     0.00   0.0  0
 FTJ  CONST_18  N2   C1   C6   N1     0.00   0.0  0
 FTJ  CONST_19  C12  C13  C14  C9     0.00   0.0  0
 FTJ  CONST_20  C12  C11  C10  C9     0.00   0.0  0
 FTJ  CONST_21  C13  C14  C9   C10    0.00   0.0  0
 FTJ  CONST_22  C13  C12  C11  C10    0.00   0.0  0
 FTJ  CONST_23  C14  C9   C10  C11    0.00   0.0  0
 FTJ  CONST_24  C14  C13  C12  C11    0.00   0.0  0
 FTJ  CONST_25  C14  C13  C12  O2   180.00   0.0  0
 FTJ  CONST_26  C10  C11  C12  O2   180.00   0.0  0
 FTJ  CONST_27  CL1  C3   C2   C1   180.00   0.0  0
 FTJ  CONST_28  N2   C8   C7   O1   180.00   0.0  0
 FTJ  CONST_29  C6   N1   C7   O1   180.00   0.0  0
 FTJ  CONST_30  C13  C14  C9   O1   180.00   0.0  0
 FTJ  CONST_31  C11  C10  C9   O1   180.00   0.0  0
 FTJ  CONST_32  C5   C4   C3   CL1  180.00   0.0  0
 FTJ  CONST_33  H3   C2   C3   C4   180.00   0.0  0
 FTJ  CONST_34  H4   C5   C4   C3   180.00   0.0  0
 FTJ  CONST_35  H2   C4   C3   C2   180.00   0.0  0
 FTJ  CONST_36  H5   C8   N2   C1   180.00   0.0  0
 FTJ  CONST_37  H9   C13  C14  C9   180.00   0.0  0
 FTJ  CONST_38  H7   C11  C10  C9   180.00   0.0  0
 FTJ  CONST_39  H8   C14  C9   C10  180.00   0.0  0
 FTJ  CONST_40  H6   C10  C9   C14  180.00   0.0  0
 FTJ  CONST_41  H1   O4   C16  O3     0.00   0.0  0
 FTJ  Var_01    C14  C9   O1   C7   -99.15  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 FTJ  chir_01  C15  C16  O2  C17  positiv

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
 FTJ  plan-1  O2   0.020
 FTJ  plan-1  C9   0.020
 FTJ  plan-1  C10  0.020
 FTJ  plan-1  C11  0.020
 FTJ  plan-1  C14  0.020
 FTJ  plan-1  C13  0.020
 FTJ  plan-1  C12  0.020
 FTJ  plan-1  H6   0.020
 FTJ  plan-1  H7   0.020
 FTJ  plan-1  H8   0.020
 FTJ  plan-1  H9   0.020
 FTJ  plan-1  O1   0.020
 FTJ  plan-2  C4   0.020
 FTJ  plan-2  C3   0.020
 FTJ  plan-2  C2   0.020
 FTJ  plan-2  C1   0.020
 FTJ  plan-2  CL1  0.020
 FTJ  plan-2  C5   0.020
 FTJ  plan-2  C6   0.020
 FTJ  plan-2  N1   0.020
 FTJ  plan-2  N2   0.020
 FTJ  plan-2  C8   0.020
 FTJ  plan-2  C7   0.020
 FTJ  plan-2  H3   0.020
 FTJ  plan-2  H4   0.020
 FTJ  plan-2  H5   0.020
 FTJ  plan-2  O1   0.020
 FTJ  plan-2  H2   0.020
 FTJ  plan-3  O4   0.020
 FTJ  plan-3  O3   0.020
 FTJ  plan-3  C15  0.020
 FTJ  plan-3  C16  0.020
 FTJ  plan-3  H1   0.020

