# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 10 03:54:24 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)N1Cc2ccccc2C[C@H]1C(N)=O)Cc3ccccc3F
#
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
 008  008  (3S)-2-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide  ligand  48  26  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_008
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
 008  F7    F  F     0  -0.315  -0.4594   1.9216  -4.8518
 008  C1    C  CR6   0   0.502  -0.6686   0.6164  -5.1047
 008  C2    C  CR16  0  -0.406  -0.4382   0.1626  -6.3895
 008  C3    C  CR16  0  -0.257  -0.6569  -1.1780  -6.6756
 008  C4    C  CR16  0  -0.257  -1.1052  -2.0331  -5.6780
 008  C5    C  CR16  0  -0.290  -1.3320  -1.5411  -4.4001
 008  C6    C  CR6   0  -0.037  -1.1183  -0.2018  -4.0798
 008  C8    C  CH2   0  -0.515  -1.3350   0.2964  -2.6818
 008  C9    C  CH1   0  -0.075  -0.1162   0.0541  -1.7832
 008  N10   N  NH2   0  -0.781   1.0504   0.7109  -2.3423
 008  C11   C  CH2   0  -0.611  -0.4633   0.4787  -0.3525
 008  C12   C  C     0   0.595   0.6199   0.1256   0.6440
 008  O13   O  O     0  -0.485   1.4782  -0.7056   0.3860
 008  N14   N  NT    0  -0.461   0.6254   0.7812   1.8340
 008  C19   C  CH2   0  -0.378  -0.5586   1.3751   2.4197
 008  C18   C  CR6   0   0.040  -1.1731   0.4437   3.4396
 008  C20   C  CR16  0  -0.286  -2.4870   0.6489   3.8535
 008  C21   C  CR16  0  -0.260  -3.0760  -0.1836   4.7906
 008  C22   C  CR16  0  -0.254  -2.3460  -1.2380   5.3270
 008  C17   C  CR6   0   0.114  -0.4343  -0.6100   3.9806
 008  C23   C  CR16  0  -0.301  -1.0375  -1.4427   4.9221
 008  C16   C  CH2   0  -0.531   0.9978  -0.8646   3.5704
 008  C15   C  CH1   0  -0.235   1.5671   0.3518   2.8521
 008  C24   C  C     0   0.540   2.9901   0.2773   2.3011
 008  O25   O  O     0  -0.493   3.4371   1.2016   1.6413
 008  N26   N  NH2   0  -0.816   3.7252  -0.7687   2.6966
 008  H2    H  HCR6  0   0.273  -0.0933   0.8482  -7.1532
 008  H3    H  HCR6  0   0.263  -0.4789  -1.5469  -7.6770
 008  H4    H  HCR6  0   0.256  -1.2822  -3.0783  -5.8938
 008  H5    H  HCR6  0   0.255  -1.6852  -2.2093  -3.6227
 008  H8C1  H  HCH2  0   0.255  -2.1938  -0.2225  -2.2497
 008  H8C2  H  HCH2  0   0.248  -1.5863   1.3599  -2.6769
 008  H9    H  HCH1  0   0.237   0.0841  -1.0213  -1.7861
 008  H101  H  HNH2  0   0.335   0.9318   1.7168  -2.3114
 008  H102  H  HNH2  0   0.347   1.8644   0.5011  -1.7788
 008  H111  H  HCH2  0   0.267  -0.6678   1.5529  -0.3359
 008  H112  H  HCH2  0   0.276  -1.3889  -0.0139  -0.0319
 008  H191  H  HCH2  0   0.279  -0.2824   2.3221   2.8925
 008  H192  H  HCH2  0   0.287  -1.2870   1.6167   1.6500
 008  H20   H  HCR6  0   0.251  -3.0568   1.4680   3.4296
 008  H21   H  HCR6  0   0.256  -4.0997  -0.0148   5.0980
 008  H22   H  HCR6  0   0.255  -2.7956  -1.8959   6.0594
 008  H23   H  HCR6  0   0.249  -0.4648  -2.2602   5.3448
 008  H161  H  HCH2  0   0.270   1.5828  -1.0935   4.4645
 008  H162  H  HCH2  0   0.269   1.0426  -1.7472   2.9247
 008  H15   H  HCH1  0   0.303   1.6188   1.1701   3.5813
 008  H261  H  HNH2  0   0.402   4.6762  -0.8566   2.3769
 008  H262  H  HNH2  0   0.419   3.3246  -1.5725   3.1465

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
 008  F7   C1    single    1.346  0.020  1.346
 008  C1   C2    aromatic  1.382  0.020  1.382
 008  C1   C6    aromatic  1.386  0.020  1.386
 008  C2   C3    aromatic  1.388  0.020  1.388
 008  C2   H2    single    0.930  0.020  1.080
 008  C3   C4    aromatic  1.388  0.020  1.388
 008  C3   H3    single    0.930  0.020  1.080
 008  C4   C5    aromatic  1.388  0.020  1.388
 008  C4   H4    single    0.930  0.020  1.080
 008  C5   C6    aromatic  1.394  0.020  1.394
 008  C5   H5    single    0.930  0.020  1.080
 008  C6   C8    single    1.500  0.020  1.500
 008  C8   C9    single    1.534  0.020  1.534
 008  C8   H8C1  single    0.970  0.020  1.090
 008  C8   H8C2  single    0.970  0.020  1.090
 008  C9   N10   single    1.451  0.020  1.451
 008  C9   C11   single    1.532  0.020  1.532
 008  C9   H9    single    0.970  0.020  1.090
 008  N10  H101  single    0.890  0.020  1.040
 008  N10  H102  single    0.890  0.020  1.040
 008  C11  C12   single    1.514  0.020  1.514
 008  C11  H111  single    0.970  0.020  1.090
 008  C11  H112  single    0.970  0.020  1.090
 008  C12  O13   double    1.222  0.020  1.222
 008  C12  N14   single    1.359  0.020  1.359
 008  N14  C19   single    1.448  0.020  1.448
 008  N14  C15   single    1.452  0.020  1.452
 008  C19  C18   single    1.512  0.020  1.512
 008  C19  H191  single    0.970  0.020  1.090
 008  C19  H192  single    0.970  0.020  1.090
 008  C18  C20   aromatic  1.393  0.020  1.393
 008  C18  C17   aromatic  1.396  0.020  1.396
 008  C20  C21   aromatic  1.385  0.020  1.385
 008  C20  H20   single    0.930  0.020  1.080
 008  C21  C22   aromatic  1.390  0.020  1.390
 008  C21  H21   single    0.930  0.020  1.080
 008  C22  C23   aromatic  1.385  0.020  1.385
 008  C22  H22   single    0.930  0.020  1.080
 008  C17  C23   aromatic  1.394  0.020  1.394
 008  C17  C16   single    1.511  0.020  1.511
 008  C23  H23   single    0.930  0.020  1.080
 008  C16  C15   single    1.523  0.020  1.523
 008  C16  H161  single    0.970  0.020  1.090
 008  C16  H162  single    0.970  0.020  1.090
 008  C15  C24   single    1.528  0.020  1.528
 008  C15  H15   single    0.970  0.020  1.090
 008  C24  O25   double    1.220  0.020  1.220
 008  C24  N26   single    1.338  0.020  1.338
 008  N26  H261  single    0.860  0.020  1.020
 008  N26  H262  single    0.860  0.020  1.020

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
 008  C6    C1   C2    123.20  3.000
 008  C6    C1   F7    118.94  3.000
 008  C2    C1   F7    117.85  3.000
 008  H2    C2   C3    121.10  3.000
 008  H2    C2   C1    120.06  3.000
 008  C3    C2   C1    118.85  3.000
 008  H3    C3   C4    120.55  3.000
 008  H3    C3   C2    119.61  3.000
 008  C4    C3   C2    119.85  3.000
 008  H4    C4   C5    119.96  3.000
 008  H4    C4   C3    120.30  3.000
 008  C5    C4   C3    119.74  3.000
 008  H5    C5   C6    118.51  3.000
 008  H5    C5   C4    119.67  3.000
 008  C6    C5   C4    121.82  3.000
 008  C8    C6   C5    120.75  3.000
 008  C8    C6   C1    122.68  3.000
 008  C5    C6   C1    116.55  3.000
 008  H8C2  C8   H8C1  106.24  3.000
 008  H8C2  C8   C9    109.51  3.000
 008  H8C1  C8   C9    108.54  3.000
 008  H8C2  C8   C6    111.14  3.000
 008  H8C1  C8   C6    108.93  3.000
 008  C9    C8   C6    112.26  3.000
 008  H9    C9   C11   108.45  3.000
 008  H9    C9   N10   107.26  3.000
 008  C11   C9   N10   114.61  3.000
 008  H9    C9   C8    107.42  3.000
 008  C11   C9   C8    108.86  3.000
 008  N10   C9   C8    109.98  3.000
 008  H102  N10  H101  106.44  3.000
 008  H102  N10  C9    109.78  3.000
 008  H101  N10  C9    110.09  3.000
 008  H112  C11  H111  106.20  3.000
 008  H112  C11  C12   107.87  3.000
 008  H111  C11  C12   110.67  3.000
 008  H112  C11  C9    109.86  3.000
 008  H111  C11  C9    109.20  3.000
 008  C12   C11  C9    112.83  3.000
 008  N14   C12  O13   120.68  3.000
 008  N14   C12  C11   117.83  3.000
 008  O13   C12  C11   121.48  3.000
 008  C15   N14  C19   111.59  3.000
 008  C15   N14  C12   118.30  3.000
 008  C19   N14  C12   123.29  3.000
 008  H192  C19  H191  106.43  3.000
 008  H192  C19  C18   110.02  3.000
 008  H191  C19  C18   110.15  3.000
 008  H192  C19  N14   110.65  3.000
 008  H191  C19  N14   108.87  3.000
 008  C18   C19  N14   110.64  3.000
 008  C17   C18  C20   119.69  3.000
 008  C17   C18  C19   120.75  3.000
 008  C20   C18  C19   119.55  3.000
 008  H20   C20  C21   119.68  3.000
 008  H20   C20  C18   119.40  3.000
 008  C21   C20  C18   120.91  3.000
 008  H21   C21  C22   120.36  3.000
 008  H21   C21  C20   120.05  3.000
 008  C22   C21  C20   119.58  3.000
 008  H22   C22  C23   120.03  3.000
 008  H22   C22  C21   120.27  3.000
 008  C23   C22  C21   119.70  3.000
 008  C16   C17  C23   119.51  3.000
 008  C16   C17  C18   121.57  3.000
 008  C23   C17  C18   118.92  3.000
 008  H23   C23  C17   119.03  3.000
 008  H23   C23  C22   119.78  3.000
 008  C17   C23  C22   121.19  3.000
 008  H162  C16  H161  106.97  3.000
 008  H162  C16  C15   110.52  3.000
 008  H161  C16  C15   110.67  3.000
 008  H162  C16  C17   109.56  3.000
 008  H161  C16  C17   108.69  3.000
 008  C15   C16  C17   110.34  3.000
 008  H15   C15  C24   103.43  3.000
 008  H15   C15  C16   107.44  3.000
 008  C24   C15  C16   118.64  3.000
 008  H15   C15  N14   106.02  3.000
 008  C24   C15  N14   111.45  3.000
 008  C16   C15  N14   108.93  3.000
 008  N26   C24  O25   123.40  3.000
 008  N26   C24  C15   116.31  3.000
 008  O25   C24  C15   119.94  3.000
 008  H262  N26  H261  116.68  3.000
 008  H262  N26  C24   122.59  3.000
 008  H261  N26  C24   119.55  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
 008  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 008  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 008  CONST_03  C5    C6   C1   C2      0.00   0.0  0
 008  CONST_04  C5    C4   C3   C2      0.00   0.0  0
 008  CONST_05  C6    C1   C2   C3      0.00   0.0  0
 008  CONST_06  C6    C5   C4   C3      0.00   0.0  0
 008  CONST_07  C22   C21  C20  C18     0.00   0.0  0
 008  CONST_08  C22   C23  C17  C18     0.00   0.0  0
 008  CONST_09  C23   C17  C18  C20     0.00   0.0  0
 008  CONST_10  C23   C22  C21  C20     0.00   0.0  0
 008  CONST_11  C17   C18  C20  C21     0.00   0.0  0
 008  CONST_12  C17   C23  C22  C21     0.00   0.0  0
 008  CONST_13  C3    C2   C1   F7    180.00   0.0  0
 008  CONST_14  C5    C6   C1   F7    180.00   0.0  0
 008  CONST_15  C8    C6   C1   C2    180.00   0.0  0
 008  CONST_16  C8    C6   C5   C4    180.00   0.0  0
 008  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 008  CONST_18  H5    C5   C6   C1    180.00   0.0  0
 008  CONST_19  H4    C4   C3   C2    180.00   0.0  0
 008  CONST_20  H2    C2   C3   C4    180.00   0.0  0
 008  CONST_21  H20   C20  C18  C19     0.00   0.0  0
 008  CONST_22  H21   C21  C20  C18   180.00   0.0  0
 008  CONST_23  H23   C23  C17  C18   180.00   0.0  0
 008  CONST_24  H22   C22  C21  C20   180.00   0.0  0
 008  CONST_26  C15   N14  C12  C11   180.00   0.0  0
 008  CONST_28  C15   N14  C12  O13     0.00   0.0  0
 008  CONST_29  H261  N26  C24  C15   180.00   0.0  0
 008  CONST_30  H262  N26  C24  C15     0.00   0.0  0
 008  Var_01    C20   C18  C19  N14  -162.86  30.0  1
 008  Var_02    C15   N14  C19  C18   -53.19  30.0  1
 008  Var_03    C15   C16  C17  C18    15.52  30.0  1
 008  Var_04    C9    C8   C6   C1    -94.72  30.0  2
 008  Var_05    N14   C12  C11  C9    160.76  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
 008  chir_01  C9   C8   N10  C11  negativ
 008  chir_02  C15  N14  C16  C24  negativ

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
 008  plan-1  F7    0.020
 008  plan-1  C1    0.020
 008  plan-1  C2    0.020
 008  plan-1  C3    0.020
 008  plan-1  C4    0.020
 008  plan-1  C5    0.020
 008  plan-1  C6    0.020
 008  plan-1  C8    0.020
 008  plan-1  H2    0.020
 008  plan-1  H3    0.020
 008  plan-1  H4    0.020
 008  plan-1  H5    0.020
 008  plan-2  C19   0.020
 008  plan-2  C18   0.020
 008  plan-2  C20   0.020
 008  plan-2  C21   0.020
 008  plan-2  C22   0.020
 008  plan-2  C17   0.020
 008  plan-2  C23   0.020
 008  plan-2  C16   0.020
 008  plan-2  H20   0.020
 008  plan-2  H21   0.020
 008  plan-2  H22   0.020
 008  plan-2  H23   0.020
 008  plan-3  C11   0.020
 008  plan-3  C12   0.020
 008  plan-3  O13   0.020
 008  plan-3  N14   0.020
 008  plan-3  C19   0.020
 008  plan-3  C15   0.020
 008  plan-4  C15   0.020
 008  plan-4  C24   0.020
 008  plan-4  O25   0.020
 008  plan-4  N26   0.020
 008  plan-4  H261  0.020
 008  plan-4  H262  0.020

