# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 17:29:16 2021
#   Inital geometry file: a 151 line input string
#   Ligand name: N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](CC1CC1)NC(=O)C2(CCN(CC2)Cc3ccccc3C(F)(F)F)c4ccc(Br)cc4
#
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
 BQA  BQA  N-[4-(4-bromophenyl)-1-{[2-(trifluoromethyl)phenyl]methyl}piperidine-4-carbonyl]-3-cyclopropyl-L-alanine  ligand  63  35  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQA
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
 BQA  N1   N   NT    0  -0.424  -14.1387   5.5965   7.0909
 BQA  C2   C   CH2   0  -0.490  -17.0890   9.4521   2.0693
 BQA  C4   C   CH2   0  -0.489  -17.9996   8.3431  -0.1028
 BQA  C7   C   CT    0  -0.323  -14.4648   6.0138   4.1854
 BQA  C6   C   C     0   0.539  -16.1197  10.2255   4.2367
 BQA  C9   C   CR16  0  -0.328  -15.4889   4.4071   2.4670
 BQA  C10  C   CR16  0  -0.201  -15.5371   3.8582   1.1904
 BQA  C11  C   CR6   0  -0.131  -14.6357   4.2886   0.2338
 BQA  F2   F   F     0  -0.301  -15.1522   7.0993  12.4944
 BQA  F    F   F     0  -0.317  -15.3960   7.9446  10.5389
 BQA  F1   F   F     0  -0.317  -13.5026   7.1004  11.1246
 BQA  C22  C   CR6   0  -0.254  -15.2618   5.5889  10.6815
 BQA  C21  C   CR16  0  -0.287  -16.0598   4.7844  11.4900
 BQA  C20  C   CR16  0  -0.256  -16.4808   3.5395  11.0519
 BQA  C19  C   CR16  0  -0.228  -16.0933   3.0931   9.7993
 BQA  C18  C   CR16  0  -0.288  -15.2999   3.8943   8.9931
 BQA  C17  C   CR6   0   0.084  -14.8763   5.1550   9.4043
 BQA  C16  C   CH2   0  -0.324  -13.9837   5.9618   8.4810
 BQA  C15  C   CH2   0  -0.293  -15.3896   6.0823   6.5404
 BQA  C14  C   CH2   0  -0.448  -15.5866   5.5563   5.1302
 BQA  C24  C   CH2   0  -0.282  -13.0063   6.0479   6.3007
 BQA  C25  C   CH2   0  -0.406  -13.1305   5.6239   4.8432
 BQA  C8   C   CR6   0   0.175  -14.5518   5.3775   2.8029
 BQA  C13  C   CR16  0  -0.278  -13.6552   5.7875   1.8148
 BQA  C12  C   CR16  0  -0.213  -13.6874   5.2559   0.5375
 BQA  BR   BR  BR    0  -0.049  -14.7003   3.5607  -1.5075
 BQA  C    C   C     0   0.607  -14.5595   7.5347   3.9757
 BQA  O    O   O     0  -0.473  -13.6788   8.3200   4.2892
 BQA  N    N   NH1   0  -0.631  -15.6933   7.9518   3.3882
 BQA  C1   C   CH1   0  -0.167  -15.9004   9.3275   3.0315
 BQA  O1   O   OH1   0  -0.577  -16.6359   9.5922   5.2759
 BQA  C3   C   CH1   0  -0.231  -16.8502   8.6939   0.7881
 BQA  C5   C   CH2   0  -0.492  -17.2708   7.2621   0.6371
 BQA  H2   H   HCH2  0   0.269  -17.2365  10.5113   1.8489
 BQA  H3   H   HCH2  0   0.252  -18.0050   9.1006   2.5559
 BQA  H4   H   HCH2  0   0.254  -17.8599   8.4213  -1.1732
 BQA  H5   H   HCH2  0   0.246  -18.9968   8.5994   0.2342
 BQA  H6   H   HCR6  0   0.268  -16.2111   4.0534   3.1893
 BQA  H7   H   HCR6  0   0.280  -16.2816   3.1070   0.9631
 BQA  H8   H   HCR6  0   0.270  -16.3638   5.1185  12.4716
 BQA  H9   H   HCR6  0   0.266  -17.1053   2.9280  11.6885
 BQA  H10  H   HCR6  0   0.263  -16.4088   2.1203   9.4456
 BQA  H11  H   HCR6  0   0.263  -15.0022   3.5472   8.0128
 BQA  H12  H   HCH2  0   0.270  -12.9450   5.7696   8.7661
 BQA  H13  H   HCH2  0   0.219  -14.1419   7.0401   8.6167
 BQA  H14  H   HCH2  0   0.212  -15.4487   7.1845   6.5625
 BQA  H15  H   HCH2  0   0.252  -16.2156   5.7218   7.1566
 BQA  H16  H   HCH2  0   0.249  -16.5734   5.8490   4.7656
 BQA  H17  H   HCH2  0   0.249  -15.5825   4.4649   5.1827
 BQA  H18  H   HCH2  0   0.241  -12.0991   5.5965   6.7106
 BQA  H19  H   HCH2  0   0.207  -12.8729   7.1366   6.3679
 BQA  H20  H   HCH2  0   0.241  -13.0492   4.5349   4.7848
 BQA  H21  H   HCH2  0   0.246  -12.2859   6.0301   4.2845
 BQA  H22  H   HCR6  0   0.262  -12.9143   6.5482   2.0319
 BQA  H23  H   HCR6  0   0.280  -12.9803   5.6006  -0.2050
 BQA  H24  H   HNH1  0   0.403  -16.3699   7.2746   3.0760
 BQA  H25  H   HCH1  0   0.286  -15.0130   9.7148   2.5224
 BQA  H26  H   HOH1  0   0.484  -16.7838  10.2166   6.0022
 BQA  H27  H   HCH1  0   0.258  -15.9272   8.9632   0.2834
 BQA  H28  H   HCH2  0   0.239  -17.7921   6.7813   1.4574
 BQA  H29  H   HCH2  0   0.256  -16.6200   6.5970   0.0844
 BQA  O2   O   O     0  -0.445  -15.8862  11.4083   4.2164
 BQA  C23  C   CT    0   1.056  -14.8308   6.9261  11.2085

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
 BQA  BR   C11  single    1.888  0.020  1.888
 BQA  C4   C5   single    1.499  0.020  1.499
 BQA  C4   C3   single    1.496  0.020  1.496
 BQA  C11  C12  aromatic  1.388  0.020  1.388
 BQA  C11  C10  aromatic  1.383  0.020  1.383
 BQA  C12  C13  aromatic  1.384  0.020  1.384
 BQA  C5   C3   single    1.500  0.020  1.500
 BQA  C3   C2   single    1.508  0.020  1.508
 BQA  C10  C9   aromatic  1.390  0.020  1.390
 BQA  C13  C8   aromatic  1.396  0.020  1.396
 BQA  C2   C1   single    1.534  0.020  1.534
 BQA  C9   C8   aromatic  1.390  0.020  1.390
 BQA  C8   C7   single    1.524  0.020  1.524
 BQA  C1   N    single    1.436  0.020  1.436
 BQA  C1   C6   single    1.519  0.020  1.519
 BQA  O    C    double    1.221  0.020  1.221
 BQA  C    N    single    1.343  0.020  1.343
 BQA  C    C7   single    1.538  0.020  1.538
 BQA  C7   C25  single    1.538  0.020  1.538
 BQA  C7   C14  single    1.536  0.020  1.536
 BQA  O2   C6   double    1.206  0.020  1.206
 BQA  C6   O1   single    1.322  0.020  1.322
 BQA  C25  C24  single    1.523  0.020  1.523
 BQA  C14  C15  single    1.518  0.020  1.518
 BQA  C24  N1   single    1.453  0.020  1.453
 BQA  C15  N1   single    1.450  0.020  1.450
 BQA  N1   C16  single    1.446  0.020  1.446
 BQA  C16  C17  single    1.517  0.020  1.517
 BQA  F    C23  single    1.344  0.020  1.344
 BQA  C17  C18  aromatic  1.392  0.020  1.392
 BQA  C17  C22  aromatic  1.403  0.020  1.403
 BQA  C18  C19  aromatic  1.386  0.020  1.386
 BQA  C23  C22  single    1.501  0.020  1.501
 BQA  C23  F1   single    1.342  0.020  1.342
 BQA  C23  F2   single    1.337  0.020  1.337
 BQA  C22  C21  aromatic  1.392  0.020  1.392
 BQA  C19  C20  aromatic  1.385  0.020  1.385
 BQA  C21  C20  aromatic  1.385  0.020  1.385
 BQA  C2   H2   single    0.970  0.020  1.090
 BQA  C2   H3   single    0.970  0.020  1.090
 BQA  C4   H4   single    0.970  0.020  1.090
 BQA  C4   H5   single    0.970  0.020  1.090
 BQA  C9   H6   single    0.930  0.020  1.080
 BQA  C10  H7   single    0.930  0.020  1.080
 BQA  C21  H8   single    0.930  0.020  1.080
 BQA  C20  H9   single    0.930  0.020  1.080
 BQA  C19  H10  single    0.930  0.020  1.080
 BQA  C18  H11  single    0.930  0.020  1.080
 BQA  C16  H12  single    0.970  0.020  1.090
 BQA  C16  H13  single    0.970  0.020  1.090
 BQA  C15  H14  single    0.970  0.020  1.090
 BQA  C15  H15  single    0.970  0.020  1.090
 BQA  C14  H16  single    0.970  0.020  1.090
 BQA  C14  H17  single    0.970  0.020  1.090
 BQA  C24  H18  single    0.970  0.020  1.090
 BQA  C24  H19  single    0.970  0.020  1.090
 BQA  C25  H20  single    0.970  0.020  1.090
 BQA  C25  H21  single    0.970  0.020  1.090
 BQA  C13  H22  single    0.930  0.020  1.080
 BQA  C12  H23  single    0.930  0.020  1.080
 BQA  N    H24  single    0.860  0.020  1.020
 BQA  C1   H25  single    0.970  0.020  1.090
 BQA  O1   H26  single    0.850  0.020  0.980
 BQA  C3   H27  single    0.970  0.020  1.090
 BQA  C5   H28  single    0.970  0.020  1.090
 BQA  C5   H29  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
 BQA  C24  N1   C15  111.21  3.000
 BQA  C15  N1   C16  111.89  3.000
 BQA  C24  N1   C16  111.16  3.000
 BQA  H3   C2   H2   106.74  3.000
 BQA  H3   C2   C3   110.40  3.000
 BQA  H2   C2   C3   109.73  3.000
 BQA  H3   C2   C1   110.08  3.000
 BQA  H2   C2   C1   108.06  3.000
 BQA  C3   C2   C1   111.68  3.000
 BQA  H5   C4   H4   114.17  3.000
 BQA  H5   C4   C5   117.68  3.000
 BQA  H4   C4   C5   118.52  3.000
 BQA  H5   C4   C3   117.81  3.000
 BQA  H4   C4   C3   118.22  3.000
 BQA  C5   C4   C3    60.11  3.000
 BQA  C    C7   C8   106.59  3.000
 BQA  C    C7   C25  111.24  3.000
 BQA  C8   C7   C25  109.37  3.000
 BQA  C25  C7   C14  107.16  3.000
 BQA  C    C7   C14  109.47  3.000
 BQA  C8   C7   C14  113.06  3.000
 BQA  O1   C6   O2   123.98  3.000
 BQA  O1   C6   C1   113.38  3.000
 BQA  O2   C6   C1   122.59  3.000
 BQA  H6   C9   C8   121.15  3.000
 BQA  H6   C9   C10  117.46  3.000
 BQA  C8   C9   C10  121.38  3.000
 BQA  H7   C10  C11  121.28  3.000
 BQA  H7   C10  C9   119.40  3.000
 BQA  C11  C10  C9   119.31  3.000
 BQA  BR   C11  C12  119.58  3.000
 BQA  C12  C11  C10  120.71  3.000
 BQA  BR   C11  C10  119.70  3.000
 BQA  C17  C22  C21  120.51  3.000
 BQA  C21  C22  C23  118.41  3.000
 BQA  C17  C22  C23  121.09  3.000
 BQA  H8   C21  C20  118.66  3.000
 BQA  H8   C21  C22  120.68  3.000
 BQA  C20  C21  C22  120.66  3.000
 BQA  H9   C20  C19  120.78  3.000
 BQA  H9   C20  C21  119.84  3.000
 BQA  C19  C20  C21  119.38  3.000
 BQA  H10  C19  C18  119.76  3.000
 BQA  H10  C19  C20  120.24  3.000
 BQA  C18  C19  C20  119.99  3.000
 BQA  H11  C18  C17  118.33  3.000
 BQA  H11  C18  C19  119.94  3.000
 BQA  C17  C18  C19  121.72  3.000
 BQA  C16  C17  C18  118.75  3.000
 BQA  C18  C17  C22  117.74  3.000
 BQA  C16  C17  C22  123.47  3.000
 BQA  H13  C16  H12  106.08  3.000
 BQA  H13  C16  C17  111.24  3.000
 BQA  H12  C16  C17  107.86  3.000
 BQA  H13  C16  N1   110.58  3.000
 BQA  H12  C16  N1   107.94  3.000
 BQA  C17  C16  N1   112.82  3.000
 BQA  H15  C15  H14  106.13  3.000
 BQA  H15  C15  C14  108.16  3.000
 BQA  H14  C15  C14  110.95  3.000
 BQA  H15  C15  N1   109.13  3.000
 BQA  H14  C15  N1   111.90  3.000
 BQA  C14  C15  N1   110.39  3.000
 BQA  H17  C14  H16  106.69  3.000
 BQA  H17  C14  C15  107.52  3.000
 BQA  H16  C14  C15  109.55  3.000
 BQA  H17  C14  C7   108.92  3.000
 BQA  H16  C14  C7   112.01  3.000
 BQA  C15  C14  C7   111.92  3.000
 BQA  H19  C24  H18  106.59  3.000
 BQA  H19  C24  C25  110.13  3.000
 BQA  H18  C24  C25  108.16  3.000
 BQA  H19  C24  N1   111.67  3.000
 BQA  H18  C24  N1   108.34  3.000
 BQA  C25  C24  N1   111.74  3.000
 BQA  H21  C25  H20  106.60  3.000
 BQA  H21  C25  C24  108.86  3.000
 BQA  H20  C25  C24  108.80  3.000
 BQA  H21  C25  C7   110.99  3.000
 BQA  H20  C25  C7   107.10  3.000
 BQA  C24  C25  C7   114.18  3.000
 BQA  C13  C8   C9   117.84  3.000
 BQA  C9   C8   C7   123.29  3.000
 BQA  C13  C8   C7   118.86  3.000
 BQA  H22  C13  C12  118.06  3.000
 BQA  H22  C13  C8   120.23  3.000
 BQA  C12  C13  C8   121.70  3.000
 BQA  H23  C12  C13  119.73  3.000
 BQA  H23  C12  C11  121.23  3.000
 BQA  C13  C12  C11  119.04  3.000
 BQA  N    C    O    121.42  3.000
 BQA  N    C    C7   114.74  3.000
 BQA  O    C    C7   123.82  3.000
 BQA  H24  N    C1   118.06  3.000
 BQA  H24  N    C    119.60  3.000
 BQA  C1   N    C    121.85  3.000
 BQA  H25  C1   N    109.74  3.000
 BQA  H25  C1   C6   106.09  3.000
 BQA  N    C1   C6   112.96  3.000
 BQA  H25  C1   C2   107.93  3.000
 BQA  C6   C1   C2   109.74  3.000
 BQA  N    C1   C2   110.20  3.000
 BQA  H26  O1   C6   109.89  3.000
 BQA  H27  C3   C5   115.36  3.000
 BQA  H27  C3   C4   115.75  3.000
 BQA  C5   C3   C4    60.05  3.000
 BQA  H27  C3   C2   113.88  3.000
 BQA  C5   C3   C2   121.41  3.000
 BQA  C4   C3   C2   120.15  3.000
 BQA  H29  C5   H28  113.76  3.000
 BQA  H29  C5   C3   118.00  3.000
 BQA  H28  C5   C3   118.81  3.000
 BQA  H29  C5   C4   118.91  3.000
 BQA  H28  C5   C4   117.35  3.000
 BQA  C3   C5   C4    59.84  3.000
 BQA  C22  C23  F1   112.21  3.000
 BQA  F1   C23  F    106.66  3.000
 BQA  C22  C23  F    112.32  3.000
 BQA  F1   C23  F2   106.33  3.000
 BQA  C22  C23  F2   112.60  3.000
 BQA  F    C23  F2   106.26  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
 BQA  CONST_01  C12  C11  C10  C9      0.00   0.0  0
 BQA  CONST_02  C12  C13  C8   C9      0.00   0.0  0
 BQA  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 BQA  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 BQA  CONST_05  C8   C13  C12  C11     0.00   0.0  0
 BQA  CONST_06  C8   C9   C10  C11     0.00   0.0  0
 BQA  CONST_07  C19  C18  C17  C22     0.00   0.0  0
 BQA  CONST_08  C19  C20  C21  C22     0.00   0.0  0
 BQA  CONST_09  C18  C17  C22  C21     0.00   0.0  0
 BQA  CONST_10  C18  C19  C20  C21     0.00   0.0  0
 BQA  CONST_11  C17  C18  C19  C20     0.00   0.0  0
 BQA  CONST_12  C17  C22  C21  C20     0.00   0.0  0
 BQA  CONST_13  C12  C13  C8   C7    180.00   0.0  0
 BQA  CONST_14  C10  C9   C8   C7    180.00   0.0  0
 BQA  CONST_15  BR   C11  C10  C9    180.00   0.0  0
 BQA  CONST_16  C18  C17  C22  C23   180.00   0.0  0
 BQA  CONST_17  C20  C21  C22  C23   180.00   0.0  0
 BQA  CONST_18  C16  C17  C22  C21   180.00   0.0  0
 BQA  CONST_19  C16  C17  C18  C19   180.00   0.0  0
 BQA  CONST_20  BR   C11  C12  C13   180.00   0.0  0
 BQA  CONST_21  H22  C13  C8   C7      0.00   0.0  0
 BQA  CONST_22  H6   C9   C8   C7      0.00   0.0  0
 BQA  CONST_23  H23  C12  C11  C10   180.00   0.0  0
 BQA  CONST_24  H11  C18  C17  C22   180.00   0.0  0
 BQA  CONST_25  H9   C20  C21  C22   180.00   0.0  0
 BQA  CONST_26  H10  C19  C20  C21   180.00   0.0  0
 BQA  CONST_27  H8   C21  C20  C19   180.00   0.0  0
 BQA  CONST_28  H7   C10  C9   C8    180.00   0.0  0
 BQA  CONST_29  C1   N    C    C7    180.00   0.0  0
 BQA  CONST_30  H24  N    C    C7      0.00   0.0  0
 BQA  CONST_31  C1   N    C    O       0.00   0.0  0
 BQA  CONST_32  H26  O1   C6   C1    180.00   0.0  0
 BQA  Var_01    C7   C25  C24  N1     52.44  30.0  1
 BQA  Var_02    C7   C14  C15  N1    -60.61  30.0  1
 BQA  Var_03    C25  C24  N1   C15   -56.79  30.0  1
 BQA  Var_04    C24  N1   C15  C14    61.08  30.0  1
 BQA  Var_05    C18  C17  C16  N1     25.04  30.0  2
 BQA  Var_06    C5   C4   C3   C2   -111.15  30.0  1
 BQA  Var_07    C1   C2   C3   C4    161.98  30.0  3
 BQA  Var_08    C17  C22  C23  F2   -172.32  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
 BQA  chir_01  C7  C8  C25  C14  positiv
 BQA  chir_02  C1  N   C2   C6   negativ
 BQA  chir_03  C3  C4  C5   C2   both

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
 BQA  plan-1  C7   0.020
 BQA  plan-1  C9   0.020
 BQA  plan-1  C10  0.020
 BQA  plan-1  C11  0.020
 BQA  plan-1  C8   0.020
 BQA  plan-1  C13  0.020
 BQA  plan-1  C12  0.020
 BQA  plan-1  BR   0.020
 BQA  plan-1  H6   0.020
 BQA  plan-1  H7   0.020
 BQA  plan-1  H22  0.020
 BQA  plan-1  H23  0.020
 BQA  plan-2  C22  0.020
 BQA  plan-2  C21  0.020
 BQA  plan-2  C20  0.020
 BQA  plan-2  C19  0.020
 BQA  plan-2  C18  0.020
 BQA  plan-2  C17  0.020
 BQA  plan-2  C16  0.020
 BQA  plan-2  H8   0.020
 BQA  plan-2  H9   0.020
 BQA  plan-2  H10  0.020
 BQA  plan-2  H11  0.020
 BQA  plan-2  C23  0.020
 BQA  plan-3  C6   0.020
 BQA  plan-3  C1   0.020
 BQA  plan-3  O1   0.020
 BQA  plan-3  H26  0.020
 BQA  plan-3  O2   0.020
 BQA  plan-4  C7   0.020
 BQA  plan-4  C    0.020
 BQA  plan-4  O    0.020
 BQA  plan-4  N    0.020
 BQA  plan-4  C1   0.020
 BQA  plan-4  H24  0.020

