# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 16:15:13 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)c1ccc(cc1)c2nc3ccc(Br)cc3c(C(O)=O)c2C
#
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
 JTU  JTU  '6-bromo-2-{4-[(2R)-butan-2-yl]phenyl}-3-methylquinoline-4-carboxylic acid'  ligand  44  25  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTU
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
 JTU  C1   C   CH3    0  -0.673   8.8563  -0.2202   0.8884
 JTU  C2   C   CH2    0  -0.403   7.3342  -0.2110   0.9342
 JTU  C3   C   CH1    0  -0.320   6.6728  -0.5825  -0.4006
 JTU  C4   C   CH3    0  -0.656   7.0230  -2.0022  -0.8474
 JTU  C5   C   CR6    0   0.172   5.1779  -0.3870  -0.3215
 JTU  C8   C   CR16   0  -0.323   4.5460   0.6041  -1.0661
 JTU  C9   C   CR16   0  -0.265   3.1751   0.8046  -0.9833
 JTU  C6   C   CR16   0  -0.301   4.3861  -1.1845   0.5060
 JTU  C7   C   CR16   0  -0.274   3.0159  -0.9984   0.5807
 JTU  C10  C   CR6    0   0.022   2.3901   0.0084  -0.1543
 JTU  C11  C   CR6    0   0.159   0.9166   0.1620  -0.0870
 JTU  N1   N   N      0  -0.461   0.2407  -0.9541  -0.2197
 JTU  C12  C   CR66   0   0.186  -1.1053  -0.9159  -0.1918
 JTU  C13  C   CR16   0  -0.299  -1.8161  -2.1290  -0.3436
 JTU  C14  C   CR16   0  -0.240  -3.1821  -2.1476  -0.3382
 JTU  C15  C   CR6    0  -0.113  -3.8838  -0.9361  -0.1741
 JTU  BR1  BR  BR     0  -0.045  -5.7725  -0.9838  -0.1653
 JTU  C16  C   CR16   0  -0.295  -3.2364   0.2574  -0.0173
 JTU  C17  C   CR66   0   0.067  -1.8216   0.2909  -0.0277
 JTU  C18  C   CR6    0   0.056  -1.0764   1.4879   0.1267
 JTU  C19  C   C      0   0.327  -1.8013   2.8129   0.3108
 JTU  O1   O   O      0  -0.589  -2.3427   2.9838   1.4163
 JTU  O2   O   OC    -1  -0.576  -1.7776   3.5770  -0.6662
 JTU  C20  C   CR6    0  -0.016   0.2995   1.4315   0.1192
 JTU  C21  C   CH3    0  -0.752   1.1101   2.6745   0.3614
 JTU  H1   H   HCH3   0   0.232   9.2760   0.1168   1.8367
 JTU  H2   H   HCH3   0   0.224   9.2556  -1.2154   0.6916
 JTU  H3   H   HCH3   0   0.218   9.2285   0.4453   0.1069
 JTU  H4   H   HCH2   0   0.216   6.9839  -0.8951   1.7139
 JTU  H5   H   HCH2   0   0.227   6.9928   0.7857   1.2271
 JTU  H6   H   HCH1   0   0.234   7.0542   0.1093  -1.1600
 JTU  H7   H   HCH3   0   0.235   8.0935  -2.1102  -1.0227
 JTU  H8   H   HCH3   0   0.218   6.7380  -2.7389  -0.0935
 JTU  H9   H   HCH3   0   0.234   6.5106  -2.2594  -1.7750
 JTU  H10  H   HCR6   0   0.248   5.1336   1.2311  -1.7267
 JTU  H11  H   HCR6   0   0.253   2.7180   1.5779  -1.5881
 JTU  H12  H   HCR6   0   0.246   4.8399  -1.9681   1.1021
 JTU  H13  H   HCR6   0   0.247   2.4223  -1.6356   1.2238
 JTU  H14  H   HCR6   0   0.268  -1.2552  -3.0460  -0.4712
 JTU  H15  H   HCR6   0   0.281  -3.7143  -3.0813  -0.4609
 JTU  H16  H   HCR6   0   0.278  -3.7962   1.1719   0.1227
 JTU  H18  H   HCH3   0   0.252   1.2993   3.2226  -0.5630
 JTU  H19  H   HCH3   0   0.253   0.5918   3.3531   1.0374
 JTU  H20  H   HCH3   0   0.251   2.0739   2.4449   0.8106

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
 JTU  C1   C2   single    1.523  0.020  1.523
 JTU  C13  C14  aromatic  1.366  0.020  1.366
 JTU  C13  C12  aromatic  1.414  0.020  1.414
 JTU  C14  C15  aromatic  1.410  0.020  1.410
 JTU  C2   C3   single    1.535  0.020  1.535
 JTU  C6   C7   aromatic  1.385  0.020  1.385
 JTU  C6   C5   aromatic  1.396  0.020  1.396
 JTU  C7   C10  aromatic  1.395  0.020  1.395
 JTU  C3   C5   single    1.510  0.020  1.510
 JTU  C3   C4   single    1.529  0.020  1.529
 JTU  N1   C12  aromatic  1.347  0.020  1.347
 JTU  N1   C11  aromatic  1.312  0.020  1.312
 JTU  C12  C17  aromatic  1.413  0.020  1.413
 JTU  C15  BR1  single    1.889  0.020  1.889
 JTU  C15  C16  aromatic  1.367  0.020  1.367
 JTU  C5   C8   aromatic  1.391  0.020  1.391
 JTU  C10  C11  single    1.483  0.020  1.483
 JTU  C10  C9   aromatic  1.392  0.020  1.392
 JTU  C11  C20  aromatic  1.426  0.020  1.426
 JTU  C8   C9   aromatic  1.388  0.020  1.388
 JTU  C17  C16  aromatic  1.415  0.020  1.415
 JTU  C17  C18  aromatic  1.418  0.020  1.418
 JTU  C20  C18  aromatic  1.377  0.020  1.377
 JTU  C20  C21  single    1.504  0.020  1.504
 JTU  C18  C19  single    1.522  0.020  1.522
 JTU  C19  O1   deloc     1.243  0.020  1.243
 JTU  C19  O2   deloc     1.241  0.020  1.241
 JTU  C1   H1   single    0.970  0.020  1.090
 JTU  C1   H2   single    0.970  0.020  1.090
 JTU  C1   H3   single    0.970  0.020  1.090
 JTU  C2   H4   single    0.970  0.020  1.090
 JTU  C2   H5   single    0.970  0.020  1.090
 JTU  C3   H6   single    0.970  0.020  1.090
 JTU  C4   H7   single    0.970  0.020  1.090
 JTU  C4   H8   single    0.970  0.020  1.090
 JTU  C4   H9   single    0.970  0.020  1.090
 JTU  C8   H10  single    0.930  0.020  1.080
 JTU  C9   H11  single    0.930  0.020  1.080
 JTU  C6   H12  single    0.930  0.020  1.080
 JTU  C7   H13  single    0.930  0.020  1.080
 JTU  C13  H14  single    0.930  0.020  1.080
 JTU  C14  H15  single    0.930  0.020  1.080
 JTU  C16  H16  single    0.930  0.020  1.080
 JTU  C21  H18  single    0.970  0.020  1.090
 JTU  C21  H19  single    0.970  0.020  1.090
 JTU  C21  H20  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
 JTU  H3   C1   H2   107.60  3.000
 JTU  H3   C1   H1   107.63  3.000
 JTU  H2   C1   H1   107.34  3.000
 JTU  H3   C1   C2   111.01  3.000
 JTU  H2   C1   C2   112.15  3.000
 JTU  H1   C1   C2   110.90  3.000
 JTU  H5   C2   H4   106.19  3.000
 JTU  H5   C2   C3   108.60  3.000
 JTU  H4   C2   C3   109.27  3.000
 JTU  H5   C2   C1   109.00  3.000
 JTU  H4   C2   C1   109.72  3.000
 JTU  C3   C2   C1   113.77  3.000
 JTU  H6   C3   C5   107.41  3.000
 JTU  H6   C3   C4   107.70  3.000
 JTU  C5   C3   C4   111.24  3.000
 JTU  H6   C3   C2   107.44  3.000
 JTU  C4   C3   C2   112.34  3.000
 JTU  C5   C3   C2   110.47  3.000
 JTU  H9   C4   H8   107.79  3.000
 JTU  H9   C4   H7   107.53  3.000
 JTU  H8   C4   H7   107.49  3.000
 JTU  H9   C4   C3   111.09  3.000
 JTU  H8   C4   C3   111.41  3.000
 JTU  H7   C4   C3   111.34  3.000
 JTU  C6   C5   C8   117.82  3.000
 JTU  C8   C5   C3   120.92  3.000
 JTU  C6   C5   C3   121.26  3.000
 JTU  H10  C8   C9   119.23  3.000
 JTU  H10  C8   C5   119.47  3.000
 JTU  C9   C8   C5   121.30  3.000
 JTU  H11  C9   C10  120.21  3.000
 JTU  H11  C9   C8   119.12  3.000
 JTU  C10  C9   C8   120.66  3.000
 JTU  H12  C6   C7   118.79  3.000
 JTU  H12  C6   C5   120.10  3.000
 JTU  C7   C6   C5   121.10  3.000
 JTU  H13  C7   C10  119.46  3.000
 JTU  H13  C7   C6   119.70  3.000
 JTU  C10  C7   C6   120.83  3.000
 JTU  C11  C10  C7   119.78  3.000
 JTU  C11  C10  C9   121.88  3.000
 JTU  C7   C10  C9   118.28  3.000
 JTU  C20  C11  N1   123.30  3.000
 JTU  C20  C11  C10  121.91  3.000
 JTU  N1   C11  C10  114.79  3.000
 JTU  C12  N1   C11  119.26  3.000
 JTU  C17  C12  C13  119.36  3.000
 JTU  C17  C12  N1   122.23  3.000
 JTU  C13  C12  N1   118.41  3.000
 JTU  H14  C13  C14  120.47  3.000
 JTU  H14  C13  C12  118.61  3.000
 JTU  C14  C13  C12  120.92  3.000
 JTU  H15  C14  C15  120.68  3.000
 JTU  H15  C14  C13  120.21  3.000
 JTU  C15  C14  C13  119.11  3.000
 JTU  C16  C15  BR1  119.67  3.000
 JTU  C16  C15  C14  121.87  3.000
 JTU  BR1  C15  C14  118.45  3.000
 JTU  H16  C16  C17  119.90  3.000
 JTU  H16  C16  C15  120.54  3.000
 JTU  C17  C16  C15  119.56  3.000
 JTU  C18  C17  C16  122.98  3.000
 JTU  C18  C17  C12  117.85  3.000
 JTU  C16  C17  C12  119.17  3.000
 JTU  C20  C18  C19  120.82  3.000
 JTU  C19  C18  C17  119.85  3.000
 JTU  C20  C18  C17  119.32  3.000
 JTU  O2   C19  O1   128.62  3.000
 JTU  O2   C19  C18  115.59  3.000
 JTU  O1   C19  C18  115.78  3.000
 JTU  C21  C20  C18  120.26  3.000
 JTU  C21  C20  C11  121.72  3.000
 JTU  C18  C20  C11  118.00  3.000
 JTU  H20  C21  H19  107.26  3.000
 JTU  H20  C21  H18  107.59  3.000
 JTU  H19  C21  H18  107.18  3.000
 JTU  H20  C21  C20  111.69  3.000
 JTU  H19  C21  C20  111.02  3.000
 JTU  H18  C21  C20  111.86  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
 JTU  CONST_01  C10  C7   C6   C5     0.00   0.0  0
 JTU  CONST_02  C10  C9   C8   C5     0.00   0.0  0
 JTU  CONST_03  C7   C6   C5   C8     0.00   0.0  0
 JTU  CONST_04  C7   C10  C9   C8     0.00   0.0  0
 JTU  CONST_05  C11  C10  C9   C8   180.00   0.0  0
 JTU  CONST_06  C6   C7   C10  C9     0.00   0.0  0
 JTU  CONST_09  C6   C5   C8   C9     0.00   0.0  0
 JTU  CONST_10  C11  C10  C7   C6   180.00   0.0  0
 JTU  CONST_13  C12  N1   C11  C10  180.00   0.0  0
 JTU  CONST_14  C18  C20  C11  C10  180.00   0.0  0
 JTU  CONST_15  C13  C12  N1   C11  180.00   0.0  0
 JTU  CONST_16  C17  C12  N1   C11    0.00   0.0  0
 JTU  CONST_17  C17  C18  C20  C11    0.00   0.0  0
 JTU  CONST_18  C14  C13  C12  N1   180.00   0.0  0
 JTU  CONST_19  C16  C17  C12  N1   180.00   0.0  0
 JTU  CONST_20  C18  C17  C12  N1     0.00   0.0  0
 JTU  CONST_21  C18  C20  C11  N1     0.00   0.0  0
 JTU  CONST_22  C15  C14  C13  C12    0.00   0.0  0
 JTU  CONST_23  C20  C11  N1   C12    0.00   0.0  0
 JTU  CONST_24  C15  C16  C17  C12    0.00   0.0  0
 JTU  CONST_25  C20  C18  C17  C12    0.00   0.0  0
 JTU  CONST_26  C16  C15  C14  C13    0.00   0.0  0
 JTU  CONST_27  C16  C17  C12  C13    0.00   0.0  0
 JTU  CONST_28  C18  C17  C12  C13  180.00   0.0  0
 JTU  CONST_29  C17  C12  C13  C14    0.00   0.0  0
 JTU  CONST_30  C17  C16  C15  C14    0.00   0.0  0
 JTU  CONST_31  C18  C17  C16  C15  180.00   0.0  0
 JTU  CONST_32  C20  C18  C17  C16  180.00   0.0  0
 JTU  CONST_33  C7   C6   C5   C3   180.00   0.0  0
 JTU  CONST_34  C9   C8   C5   C3   180.00   0.0  0
 JTU  CONST_35  C21  C20  C11  C10    0.00   0.0  0
 JTU  CONST_36  C19  C18  C20  C11  180.00   0.0  0
 JTU  CONST_37  C21  C20  C11  N1   180.00   0.0  0
 JTU  CONST_38  C19  C18  C17  C12  180.00   0.0  0
 JTU  CONST_39  BR1  C15  C14  C13  180.00   0.0  0
 JTU  CONST_40  C17  C16  C15  BR1  180.00   0.0  0
 JTU  CONST_41  C19  C18  C17  C16    0.00   0.0  0
 JTU  CONST_42  C21  C20  C18  C17  180.00   0.0  0
 JTU  CONST_43  H13  C7   C6   C5   180.00   0.0  0
 JTU  CONST_44  H11  C9   C8   C5   180.00   0.0  0
 JTU  CONST_45  H12  C6   C5   C8   180.00   0.0  0
 JTU  CONST_46  H10  C8   C5   C6   180.00   0.0  0
 JTU  CONST_47  H14  C13  C12  N1     0.00   0.0  0
 JTU  CONST_48  H15  C14  C13  C12  180.00   0.0  0
 JTU  CONST_49  H16  C16  C17  C12  180.00   0.0  0
 JTU  Var_01    O1   C19  C18  C17   72.68  30.0  2
 JTU  Var_02    H18  C21  C20  C11   93.91  30.0  2
 JTU  Var_03    H1   C1   C2   C3   176.03  30.0  3

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
 JTU  chir_01  C3  C2  C5  C4  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
 JTU  plan-1  C3   0.020
 JTU  plan-1  C5   0.020
 JTU  plan-1  C8   0.020
 JTU  plan-1  C9   0.020
 JTU  plan-1  C6   0.020
 JTU  plan-1  C7   0.020
 JTU  plan-1  C10  0.020
 JTU  plan-1  C11  0.020
 JTU  plan-1  H10  0.020
 JTU  plan-1  H11  0.020
 JTU  plan-1  H12  0.020
 JTU  plan-1  H13  0.020
 JTU  plan-2  C10  0.020
 JTU  plan-2  C11  0.020
 JTU  plan-2  N1   0.020
 JTU  plan-2  C12  0.020
 JTU  plan-2  C13  0.020
 JTU  plan-2  C14  0.020
 JTU  plan-2  C15  0.020
 JTU  plan-2  BR1  0.020
 JTU  plan-2  C16  0.020
 JTU  plan-2  C17  0.020
 JTU  plan-2  C18  0.020
 JTU  plan-2  C19  0.020
 JTU  plan-2  C20  0.020
 JTU  plan-2  C21  0.020
 JTU  plan-2  H14  0.020
 JTU  plan-2  H15  0.020
 JTU  plan-2  H16  0.020
 JTU  plan-3  C18  0.020
 JTU  plan-3  C19  0.020
 JTU  plan-3  O1   0.020
 JTU  plan-3  O2   0.020

