# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 09:24:28 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCc1cscc1C[C@H](NC2=NC(C)(C)Cc3cc(Cl)ccc23)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
 1B7  1B7  N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine  ligand  51  27  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1B7
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
 1B7  C1   C   CR16   0  -0.286   4.4862  -0.2327   0.3098
 1B7  C3   C   CR66   0  -0.001   2.0959   0.0432   0.4072
 1B7  C4   C   CR16   0  -0.313   1.9884  -1.1820   1.0574
 1B7  C5   C   CR16   0  -0.217   3.1173  -1.9305   1.3534
 1B7  C6   C   CR6    0  -0.034   4.3577  -1.4404   0.9785
 1B7  C7   C   C      0  -0.493   3.4086   1.8092  -0.7228
 1B7  C8   C   CR6    0   0.033   2.1836   1.9581  -1.6327
 1B7  C10  C   CR6    0   0.465   0.9216   0.8751   0.0432
 1B7  C11  C   CH3    0  -0.640   2.1500   3.3762  -2.1955
 1B7  C12  C   CH3    0  -0.633   2.2409   0.9577  -2.7915
 1B7  C15  C   C      0   0.416  -1.4744   2.5610   1.6019
 1B7  C18  C   CH2    0  -0.516  -2.6629   0.5369   0.6595
 1B7  C19  C   CR5    0   0.184  -2.7986  -0.5021  -0.4145
 1B7  C20  C   CR15   0  -0.552  -2.0126  -0.6018  -1.5234
 1B7  C23  C   CR5    0   0.186  -3.8164  -1.5189  -0.3871
 1B7  CL1  CL  CL     0  -0.126   5.7797  -2.3662   1.3311
 1B7  C2   C   CR66   0   0.115   3.3523   0.5103   0.0171
 1B7  N9   N   N      0  -0.446   0.9527   1.7595  -0.8812
 1B7  N13  N   NH1    0  -0.643  -0.2302   0.5922   0.7064
 1B7  C14  C   CH1    0  -0.234  -1.4105   1.4065   0.5656
 1B7  S21  S   S2     0   0.191  -2.4836  -1.9008  -2.5401
 1B7  C22  C   CR15   0  -0.552  -3.7529  -2.3383  -1.4736
 1B7  C24  C   CH2    0  -0.511  -4.8550  -1.6378   0.6872
 1B7  C26  C   CH2    0  -0.425  -5.9933  -0.6270   0.5297
 1B7  C27  C   CH3    0  -0.665  -7.0333  -0.7461   1.6342
 1B7  H1   H   HCR6   0   0.273   5.4622   0.1257   0.0087
 1B7  H2   H   HCR6   0   0.262   1.0195  -1.5836   1.3247
 1B7  H3   H   HCR6   0   0.281   3.0272  -2.8822   1.8585
 1B7  H4   H   H      0   0.250   4.3350   1.8852  -1.2961
 1B7  H5   H   H      0   0.256   3.4142   2.6349  -0.0006
 1B7  H6   H   HCH3   0   0.215   3.0512   3.5944  -2.7714
 1B7  H7   H   HCH3   0   0.225   1.2897   3.5075  -2.8544
 1B7  H8   H   HCH3   0   0.223   2.0741   4.1112  -1.3921
 1B7  H9   H   HCH3   0   0.227   2.2944  -0.0726  -2.4358
 1B7  H10  H   HCH3   0   0.228   1.3466   1.0486  -3.4097
 1B7  H11  H   HCH3   0   0.219   3.1097   1.1378  -3.4278
 1B7  H12  H   HCH2   0   0.254  -3.5334   1.1958   0.6333
 1B7  H13  H   HCH2   0   0.234  -2.6944   0.0486   1.6413
 1B7  H14  H   HCR5   0   0.279  -1.1703   0.0161  -1.7997
 1B7  H15  H   HNH1   0   0.368  -0.1156   0.2002   1.6277
 1B7  H16  H   HCH1   0   0.246  -1.3761   1.8650  -0.4240
 1B7  H18  H   HCR5   0   0.281  -4.3952  -3.1768  -1.7000
 1B7  H19  H   HCH2   0   0.241  -5.2737  -2.6477   0.6808
 1B7  H20  H   HCH2   0   0.230  -4.3920  -1.5076   1.6707
 1B7  H21  H   HCH2   0   0.227  -5.5870   0.3879   0.5175
 1B7  H22  H   HCH2   0   0.222  -6.4655  -0.7768  -0.4446
 1B7  H23  H   HCH3   0   0.230  -7.8395  -0.0248   1.4982
 1B7  H24  H   HCH3   0   0.218  -7.4801  -1.7420   1.6521
 1B7  H25  H   HCH3   0   0.219  -6.5901  -0.5673   2.6155
 1B7  O17  O   O      0  -0.595  -0.5891   2.6016   2.4737
 1B7  O16  O   OC    -1  -0.615  -2.4338   3.3460   1.4643

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
 1B7  CL1  C6   single    1.733  0.020  1.733
 1B7  C5   C6   aromatic  1.385  0.020  1.385
 1B7  C5   C4   aromatic  1.386  0.020  1.386
 1B7  C6   C1   aromatic  1.386  0.020  1.386
 1B7  C4   C3   aromatic  1.391  0.020  1.391
 1B7  O17  C15  deloc     1.243  0.020  1.243
 1B7  C1   C2   aromatic  1.387  0.020  1.387
 1B7  C3   C2   aromatic  1.396  0.020  1.396
 1B7  C3   C10  single    1.484  0.020  1.484
 1B7  N13  C10  single    1.359  0.020  1.359
 1B7  N13  C14  single    1.441  0.020  1.441
 1B7  C2   C7   single    1.496  0.020  1.496
 1B7  C15  O16  deloc     1.247  0.020  1.247
 1B7  C15  C14  single    1.553  0.020  1.553
 1B7  C10  N9   double    1.280  0.020  1.280
 1B7  C14  C18  single    1.528  0.020  1.528
 1B7  C18  C19  single    1.501  0.020  1.501
 1B7  C20  C19  aromatic  1.363  0.020  1.363
 1B7  C20  S21  aromatic  1.716  0.020  1.716
 1B7  C7   C8   single    1.533  0.020  1.533
 1B7  C19  C23  aromatic  1.439  0.020  1.439
 1B7  N9   C8   single    1.456  0.020  1.456
 1B7  C8   C12  single    1.532  0.020  1.532
 1B7  C8   C11  single    1.526  0.020  1.526
 1B7  S21  C22  aromatic  1.715  0.020  1.715
 1B7  C23  C22  aromatic  1.362  0.020  1.362
 1B7  C23  C24  single    1.499  0.020  1.499
 1B7  C24  C26  single    1.530  0.020  1.530
 1B7  C26  C27  single    1.522  0.020  1.522
 1B7  C1   H1   single    0.930  0.020  1.080
 1B7  C4   H2   single    0.930  0.020  1.080
 1B7  C5   H3   single    0.930  0.020  1.080
 1B7  C7   H4   single    0.970  0.020  1.090
 1B7  C7   H5   single    0.970  0.020  1.090
 1B7  C11  H6   single    0.970  0.020  1.090
 1B7  C11  H7   single    0.970  0.020  1.090
 1B7  C11  H8   single    0.970  0.020  1.090
 1B7  C12  H9   single    0.970  0.020  1.090
 1B7  C12  H10  single    0.970  0.020  1.090
 1B7  C12  H11  single    0.970  0.020  1.090
 1B7  C18  H12  single    0.970  0.020  1.090
 1B7  C18  H13  single    0.970  0.020  1.090
 1B7  C20  H14  single    0.930  0.020  1.080
 1B7  N13  H15  single    0.890  0.020  1.040
 1B7  C14  H16  single    0.970  0.020  1.090
 1B7  C22  H18  single    0.930  0.020  1.080
 1B7  C24  H19  single    0.970  0.020  1.090
 1B7  C24  H20  single    0.970  0.020  1.090
 1B7  C26  H21  single    0.970  0.020  1.090
 1B7  C26  H22  single    0.970  0.020  1.090
 1B7  C27  H23  single    0.970  0.020  1.090
 1B7  C27  H24  single    0.970  0.020  1.090
 1B7  C27  H25  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
 1B7  H1   C1   C2   120.07  3.000
 1B7  H1   C1   C6   120.40  3.000
 1B7  C2   C1   C6   119.52  3.000
 1B7  C2   C3   C10  117.13  3.000
 1B7  C10  C3   C4   123.16  3.000
 1B7  C2   C3   C4   119.66  3.000
 1B7  H2   C4   C5   118.41  3.000
 1B7  H2   C4   C3   120.76  3.000
 1B7  C5   C4   C3   120.82  3.000
 1B7  H3   C5   C6   120.82  3.000
 1B7  H3   C5   C4   120.47  3.000
 1B7  C6   C5   C4   118.71  3.000
 1B7  CL1  C6   C5   119.38  3.000
 1B7  C5   C6   C1   121.44  3.000
 1B7  CL1  C6   C1   119.17  3.000
 1B7  H5   C7   H4   106.79  3.000
 1B7  H5   C7   C2   109.15  3.000
 1B7  H4   C7   C2   110.61  3.000
 1B7  H5   C7   C8   108.77  3.000
 1B7  H4   C7   C8   111.07  3.000
 1B7  C2   C7   C8   110.35  3.000
 1B7  N9   C8   C12  109.45  3.000
 1B7  C12  C8   C11  109.19  3.000
 1B7  N9   C8   C11  107.37  3.000
 1B7  C11  C8   C7   109.07  3.000
 1B7  C12  C8   C7   110.83  3.000
 1B7  N9   C8   C7   110.85  3.000
 1B7  N13  C10  N9   121.14  3.000
 1B7  N9   C10  C3   123.04  3.000
 1B7  N13  C10  C3   115.73  3.000
 1B7  H8   C11  H7   107.97  3.000
 1B7  H8   C11  H6   108.13  3.000
 1B7  H7   C11  H6   107.96  3.000
 1B7  H8   C11  C8   110.84  3.000
 1B7  H7   C11  C8   110.59  3.000
 1B7  H6   C11  C8   111.23  3.000
 1B7  H11  C12  H10  107.96  3.000
 1B7  H11  C12  H9   107.86  3.000
 1B7  H10  C12  H9   107.66  3.000
 1B7  H11  C12  C8   111.28  3.000
 1B7  H10  C12  C8   110.09  3.000
 1B7  H9   C12  C8   111.83  3.000
 1B7  O16  C15  O17  127.20  3.000
 1B7  O16  C15  C14  115.21  3.000
 1B7  O17  C15  C14  117.58  3.000
 1B7  H13  C18  H12  105.50  3.000
 1B7  H13  C18  C14  109.39  3.000
 1B7  H12  C18  C14  107.98  3.000
 1B7  H13  C18  C19  109.25  3.000
 1B7  H12  C18  C19  109.18  3.000
 1B7  C14  C18  C19  115.11  3.000
 1B7  C23  C19  C20  111.82  3.000
 1B7  C23  C19  C18  122.66  3.000
 1B7  C20  C19  C18  125.51  3.000
 1B7  H14  C20  S21  119.70  3.000
 1B7  H14  C20  C19  128.01  3.000
 1B7  S21  C20  C19  112.28  3.000
 1B7  C24  C23  C22  123.79  3.000
 1B7  C24  C23  C19  124.04  3.000
 1B7  C22  C23  C19  112.14  3.000
 1B7  C7   C2   C3   117.55  3.000
 1B7  C7   C2   C1   122.60  3.000
 1B7  C3   C2   C1   119.84  3.000
 1B7  C10  N9   C8   119.19  3.000
 1B7  H15  N13  C14  113.73  3.000
 1B7  H15  N13  C10  115.52  3.000
 1B7  C14  N13  C10  121.94  3.000
 1B7  H16  C14  N13  107.47  3.000
 1B7  H16  C14  C18  108.71  3.000
 1B7  N13  C14  C18  110.12  3.000
 1B7  H16  C14  C15  107.10  3.000
 1B7  C18  C14  C15  110.40  3.000
 1B7  N13  C14  C15  112.87  3.000
 1B7  C22  S21  C20   91.60  3.000
 1B7  H18  C22  S21  120.52  3.000
 1B7  H18  C22  C23  127.33  3.000
 1B7  S21  C22  C23  112.15  3.000
 1B7  H20  C24  H19  106.09  3.000
 1B7  H20  C24  C26  109.18  3.000
 1B7  H19  C24  C26  108.94  3.000
 1B7  H20  C24  C23  109.96  3.000
 1B7  H19  C24  C23  109.54  3.000
 1B7  C26  C24  C23  112.90  3.000
 1B7  H22  C26  H21  106.14  3.000
 1B7  H22  C26  C27  109.93  3.000
 1B7  H21  C26  C27  109.56  3.000
 1B7  H22  C26  C24  108.82  3.000
 1B7  H21  C26  C24  109.75  3.000
 1B7  C27  C26  C24  112.45  3.000
 1B7  H25  C27  H24  107.51  3.000
 1B7  H25  C27  H23  107.69  3.000
 1B7  H24  C27  H23  107.63  3.000
 1B7  H25  C27  C26  111.24  3.000
 1B7  H24  C27  C26  111.29  3.000
 1B7  H23  C27  C26  111.29  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
 1B7  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 1B7  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 1B7  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 1B7  CONST_04  C6   C1   C2   C3      0.00   0.0  0
 1B7  CONST_05  C2   C1   C6   C5      0.00   0.0  0
 1B7  CONST_06  C2   C3   C4   C5      0.00   0.0  0
 1B7  CONST_07  C22  S21  C20  C19     0.00   0.0  0
 1B7  CONST_08  S21  C22  C23  C19     0.00   0.0  0
 1B7  CONST_09  C22  C23  C19  C20     0.00   0.0  0
 1B7  CONST_10  C23  C22  S21  C20     0.00   0.0  0
 1B7  CONST_11  S21  C20  C19  C23     0.00   0.0  0
 1B7  CONST_12  C8   N9   C10  C3      0.00   0.0  0
 1B7  CONST_13  CL1  C6   C5   C4    180.00   0.0  0
 1B7  CONST_14  S21  C20  C19  C18   180.00   0.0  0
 1B7  CONST_15  C22  C23  C19  C18   180.00   0.0  0
 1B7  CONST_16  C24  C23  C19  C20   180.00   0.0  0
 1B7  CONST_17  C2   C1   C6   CL1   180.00   0.0  0
 1B7  CONST_18  C24  C23  C22  S21   180.00   0.0  0
 1B7  CONST_19  N13  C10  N9   C8    180.00   0.0  0
 1B7  CONST_20  H3   C5   C6   C1    180.00   0.0  0
 1B7  CONST_21  H1   C1   C2   C3    180.00   0.0  0
 1B7  CONST_22  H2   C4   C5   C6    180.00   0.0  0
 1B7  CONST_23  H18  C22  C23  C19   180.00   0.0  0
 1B7  CONST_24  H14  C20  C19  C23   180.00   0.0  0
 1B7  CONST_25  C14  N13  C10  C3    180.00   0.0  0
 1B7  CONST_26  C14  N13  C10  N9      0.00   0.0  0
 1B7  Var_01    C8   C7   C2   C1    144.52  30.0  1
 1B7  Var_02    N9   C10  C3   C4   -157.83  30.0  1
 1B7  Var_03    N9   C8   C7   C2     52.83  30.0  1
 1B7  Var_04    C12  C8   N9   C10    85.37  30.0  1
 1B7  Var_05    C26  C24  C23  C19    77.87  30.0  2
 1B7  Var_06    C14  C18  C19  C20    -9.15  30.0  1
 1B7  Var_07    H9   C12  C8   C7     58.26  30.0  3
 1B7  Var_08    H6   C11  C8   C7     59.63  30.0  3
 1B7  Var_09    C27  C26  C24  C23  -179.35  30.0  3
 1B7  Var_10    H23  C27  C26  C24  -179.44  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
 1B7  chir_01  C14  N13  C15  C18  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
 1B7  plan-1  C18  0.020
 1B7  plan-1  C19  0.020
 1B7  plan-1  C20  0.020
 1B7  plan-1  C23  0.020
 1B7  plan-1  S21  0.020
 1B7  plan-1  C22  0.020
 1B7  plan-1  C24  0.020
 1B7  plan-1  H14  0.020
 1B7  plan-1  H18  0.020
 1B7  plan-2  C1   0.020
 1B7  plan-2  C3   0.020
 1B7  plan-2  C4   0.020
 1B7  plan-2  C5   0.020
 1B7  plan-2  C6   0.020
 1B7  plan-2  C7   0.020
 1B7  plan-2  C10  0.020
 1B7  plan-2  CL1  0.020
 1B7  plan-2  C2   0.020
 1B7  plan-2  H1   0.020
 1B7  plan-2  H2   0.020
 1B7  plan-2  H3   0.020
 1B7  plan-3  C3   0.020
 1B7  plan-3  C8   0.020
 1B7  plan-3  C10  0.020
 1B7  plan-3  N9   0.020
 1B7  plan-3  N13  0.020
 1B7  plan-3  C14  0.020
 1B7  plan-3  H15  0.020
 1B7  plan-4  C15  0.020
 1B7  plan-4  C14  0.020
 1B7  plan-4  O17  0.020
 1B7  plan-4  O16  0.020

