# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 11:10:49 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: 4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1ccc(cc1)C(=O)Nc2ccc3CCNCc3c2
#
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
 QBB  QBB  4-fluoro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide  ligand  35  20  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_QBB
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
 QBB  F1    F  F     0  -0.307  -6.5903  -1.1884  -0.0414
 QBB  C2    C  CR6   0   0.534  -5.3437  -0.7008  -0.0339
 QBB  C3    C  CR16  0  -0.399  -5.0699   0.4426  -0.7620
 QBB  C4    C  CR16  0  -0.247  -3.7805   0.9450  -0.7431
 QBB  C5    C  CR6   0  -0.060  -2.7732   0.3019  -0.0258
 QBB  C6    C  CR16  0  -0.273  -3.0864  -0.8439   0.7030
 QBB  C7    C  CR16  0  -0.397  -4.3759  -1.3525   0.7055
 QBB  C8    C  C     0   0.526  -1.4075   0.9038  -0.0418
 QBB  O9    O  O     0  -0.462  -1.2468   2.0987  -0.2223
 QBB  N10   N  NH1   0  -0.760  -0.3924   0.0231   0.1394
 QBB  C11   C  CR6   0   0.381   0.9837   0.2939   0.1595
 QBB  C12   C  CR16  0  -0.307   1.5268   1.5263   0.5247
 QBB  C13   C  CR16  0  -0.295   2.9030   1.6821   0.5309
 QBB  C14   C  CR6   0   0.064   3.7715   0.6488   0.1898
 QBB  C15   C  CH2   0  -0.506   5.2633   0.8588   0.1841
 QBB  C16   C  CH2   0  -0.324   6.0186  -0.4661   0.1809
 QBB  N17   N  NH1   0  -0.578   5.4950  -1.4060  -0.7960
 QBB  C20   C  CH2   0  -0.358   4.1203  -1.7554  -0.5024
 QBB  C21   C  CR6   0   0.047   3.2234  -0.5850  -0.1609
 QBB  C22   C  CR16  0  -0.391   1.8442  -0.7483  -0.1721
 QBB  H3    H  HCR6  0   0.288  -5.8484   0.9318  -1.3320
 QBB  H4    H  HCR6  0   0.274  -3.5560   1.8428  -1.3026
 QBB  H6    H  HCR6  0   0.276  -2.3389  -1.3455   1.3045
 QBB  H7    H  HCR6  0   0.290  -4.6219  -2.2365   1.2784
 QBB  HN10  H  HNH1  0   0.420  -0.6298  -0.9567   0.1033
 QBB  H12   H  HCR6  0   0.268   0.8985   2.3548   0.8108
 QBB  H13   H  HCR6  0   0.247   3.3135   2.6424   0.8216
 QBB  H15   H  HCH2  0   0.242   5.5449   1.4312  -0.7066
 QBB  H15A  H  HCH2  0   0.243   5.5627   1.4676   1.0412
 QBB  H16   H  HCH2  0   0.240   7.0779  -0.2929  -0.0175
 QBB  H16A  H  HCH2  0   0.227   5.9557  -0.9347   1.1680
 QBB  HN17  H  HNH1  0   0.345   5.5401  -0.9840  -1.7164
 QBB  H20   H  HCH2  0   0.251   3.7071  -2.3014  -1.3532
 QBB  H20A  H  HCH2  0   0.243   4.1105  -2.4561   0.3401
 QBB  H22   H  HCR6  0   0.257   1.4289  -1.7107  -0.4559

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
 QBB  F1   C2    single    1.339  0.020  1.339
 QBB  C2   C3    aromatic  1.383  0.020  1.383
 QBB  C2   C7    aromatic  1.381  0.020  1.381
 QBB  C3   C4    aromatic  1.384  0.020  1.384
 QBB  C4   C5    aromatic  1.394  0.020  1.394
 QBB  C5   C6    aromatic  1.394  0.020  1.394
 QBB  C5   C8    single    1.493  0.020  1.493
 QBB  C6   C7    aromatic  1.386  0.020  1.386
 QBB  C8   O9    double    1.219  0.020  1.219
 QBB  C8   N10   single    1.356  0.020  1.356
 QBB  N10  C11   single    1.403  0.020  1.403
 QBB  C11  C12   aromatic  1.395  0.020  1.395
 QBB  C11  C22   aromatic  1.392  0.020  1.392
 QBB  C12  C13   aromatic  1.385  0.020  1.385
 QBB  C13  C14   aromatic  1.392  0.020  1.392
 QBB  C14  C15   single    1.507  0.020  1.507
 QBB  C14  C21   aromatic  1.395  0.020  1.395
 QBB  C15  C16   single    1.525  0.020  1.525
 QBB  C16  N17   single    1.453  0.020  1.453
 QBB  N17  C20   single    1.448  0.020  1.448
 QBB  C20  C21   single    1.514  0.020  1.514
 QBB  C21  C22   aromatic  1.389  0.020  1.389
 QBB  C3   H3    single    0.930  0.020  1.080
 QBB  C4   H4    single    0.930  0.020  1.080
 QBB  C6   H6    single    0.930  0.020  1.080
 QBB  C7   H7    single    0.930  0.020  1.080
 QBB  N10  HN10  single    0.860  0.020  1.020
 QBB  C12  H12   single    0.930  0.020  1.080
 QBB  C13  H13   single    0.930  0.020  1.080
 QBB  C15  H15   single    0.970  0.020  1.090
 QBB  C15  H15A  single    0.970  0.020  1.090
 QBB  C16  H16   single    0.970  0.020  1.090
 QBB  C16  H16A  single    0.970  0.020  1.090
 QBB  N17  HN17  single    0.890  0.020  1.040
 QBB  C20  H20   single    0.970  0.020  1.090
 QBB  C20  H20A  single    0.970  0.020  1.090
 QBB  C22  H22   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
 QBB  C7    C2   C3   122.22  3.000
 QBB  C7    C2   F1   118.92  3.000
 QBB  C3    C2   F1   118.86  3.000
 QBB  H3    C3   C4   120.90  3.000
 QBB  H3    C3   C2   120.59  3.000
 QBB  C4    C3   C2   118.51  3.000
 QBB  H4    C4   C5   119.95  3.000
 QBB  H4    C4   C3   119.19  3.000
 QBB  C5    C4   C3   120.85  3.000
 QBB  C8    C5   C6   122.88  3.000
 QBB  C8    C5   C4   118.01  3.000
 QBB  C6    C5   C4   119.08  3.000
 QBB  H6    C6   C7   118.12  3.000
 QBB  H6    C6   C5   121.08  3.000
 QBB  C7    C6   C5   120.78  3.000
 QBB  H7    C7   C6   120.82  3.000
 QBB  H7    C7   C2   120.65  3.000
 QBB  C6    C7   C2   118.53  3.000
 QBB  N10   C8   O9   123.89  3.000
 QBB  N10   C8   C5   114.94  3.000
 QBB  O9    C8   C5   121.16  3.000
 QBB  HN10  N10  C11  114.77  3.000
 QBB  HN10  N10  C8   116.73  3.000
 QBB  C11   N10  C8   127.66  3.000
 QBB  C22   C11  C12  118.89  3.000
 QBB  C22   C11  N10  117.30  3.000
 QBB  C12   C11  N10  123.79  3.000
 QBB  H12   C12  C13  119.43  3.000
 QBB  H12   C12  C11  121.41  3.000
 QBB  C13   C12  C11  119.16  3.000
 QBB  H13   C13  C14  119.14  3.000
 QBB  H13   C13  C12  118.49  3.000
 QBB  C14   C13  C12  122.37  3.000
 QBB  C21   C14  C15  120.76  3.000
 QBB  C21   C14  C13  118.23  3.000
 QBB  C15   C14  C13  121.01  3.000
 QBB  H15A  C15  H15  106.03  3.000
 QBB  H15A  C15  C16  110.48  3.000
 QBB  H15   C15  C16  108.96  3.000
 QBB  H15A  C15  C14  110.24  3.000
 QBB  H15   C15  C14  109.29  3.000
 QBB  C16   C15  C14  111.67  3.000
 QBB  H16A  C16  H16  106.71  3.000
 QBB  H16A  C16  N17  107.98  3.000
 QBB  H16   C16  N17  109.28  3.000
 QBB  H16A  C16  C15  109.97  3.000
 QBB  H16   C16  C15  110.07  3.000
 QBB  N17   C16  C15  112.63  3.000
 QBB  HN17  N17  C20  109.07  3.000
 QBB  HN17  N17  C16  108.97  3.000
 QBB  C20   N17  C16  111.20  3.000
 QBB  H20A  C20  H20  106.01  3.000
 QBB  H20A  C20  C21  108.40  3.000
 QBB  H20   C20  C21  109.77  3.000
 QBB  H20A  C20  N17  108.58  3.000
 QBB  H20   C20  N17  108.77  3.000
 QBB  C21   C20  N17  114.93  3.000
 QBB  C22   C21  C20  119.71  3.000
 QBB  C22   C21  C14  119.75  3.000
 QBB  C20   C21  C14  120.52  3.000
 QBB  H22   C22  C21  119.08  3.000
 QBB  H22   C22  C11  119.31  3.000
 QBB  C21   C22  C11  121.60  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
 QBB  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 QBB  CONST_02  C5   C6   C7   C2     0.00   0.0  0
 QBB  CONST_03  C6   C7   C2   C3     0.00   0.0  0
 QBB  CONST_04  C6   C5   C4   C3     0.00   0.0  0
 QBB  CONST_05  C7   C2   C3   C4     0.00   0.0  0
 QBB  CONST_06  C7   C6   C5   C4     0.00   0.0  0
 QBB  CONST_07  C14  C13  C12  C11    0.00   0.0  0
 QBB  CONST_08  C14  C21  C22  C11    0.00   0.0  0
 QBB  CONST_09  C21  C22  C11  C12    0.00   0.0  0
 QBB  CONST_10  C21  C14  C13  C12    0.00   0.0  0
 QBB  CONST_11  C22  C11  C12  C13    0.00   0.0  0
 QBB  CONST_12  C22  C21  C14  C13    0.00   0.0  0
 QBB  CONST_13  C4   C3   C2   F1   180.00   0.0  0
 QBB  CONST_14  C6   C7   C2   F1   180.00   0.0  0
 QBB  CONST_15  C8   C5   C4   C3   180.00   0.0  0
 QBB  CONST_16  C8   C5   C6   C7   180.00   0.0  0
 QBB  CONST_17  C13  C12  C11  N10  180.00   0.0  0
 QBB  CONST_18  C21  C22  C11  N10  180.00   0.0  0
 QBB  CONST_19  H4   C4   C3   C2   180.00   0.0  0
 QBB  CONST_20  H6   C6   C7   C2   180.00   0.0  0
 QBB  CONST_21  H7   C7   C2   C3   180.00   0.0  0
 QBB  CONST_22  H3   C3   C4   C5   180.00   0.0  0
 QBB  CONST_23  H13  C13  C12  C11  180.00   0.0  0
 QBB  CONST_24  H22  C22  C11  C12  180.00   0.0  0
 QBB  CONST_25  H12  C12  C13  C14  180.00   0.0  0
 QBB  CONST_26  C11  N10  C8   C5   180.00   0.0  0
 QBB  CONST_30  C11  N10  C8   O9     0.00   0.0  0
 QBB  Var_01    C16  C15  C14  C13  163.57  30.0  1
 QBB  Var_02    N17  C16  C15  C14   46.86  30.0  1
 QBB  Var_03    N17  C20  C21  C14  -16.38  30.0  1
 QBB  Var_04    C20  N17  C16  C15  -62.30  30.0  1
 QBB  Var_05    C21  C20  N17  C16   45.67  30.0  1
 QBB  Var_06    O9   C8   C5   C4    26.48  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
 QBB  plan-1  F1    0.020
 QBB  plan-1  C2    0.020
 QBB  plan-1  C3    0.020
 QBB  plan-1  C4    0.020
 QBB  plan-1  C5    0.020
 QBB  plan-1  C6    0.020
 QBB  plan-1  C7    0.020
 QBB  plan-1  C8    0.020
 QBB  plan-1  H3    0.020
 QBB  plan-1  H4    0.020
 QBB  plan-1  H6    0.020
 QBB  plan-1  H7    0.020
 QBB  plan-2  N10   0.020
 QBB  plan-2  C11   0.020
 QBB  plan-2  C12   0.020
 QBB  plan-2  C13   0.020
 QBB  plan-2  C14   0.020
 QBB  plan-2  C15   0.020
 QBB  plan-2  C20   0.020
 QBB  plan-2  C21   0.020
 QBB  plan-2  C22   0.020
 QBB  plan-2  H12   0.020
 QBB  plan-2  H13   0.020
 QBB  plan-2  H22   0.020
 QBB  plan-3  C5    0.020
 QBB  plan-3  C8    0.020
 QBB  plan-3  O9    0.020
 QBB  plan-3  N10   0.020
 QBB  plan-3  C11   0.020
 QBB  plan-3  HN10  0.020

