# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 14:32:08 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  52  27  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.285   4.5847  -0.1422   0.3623
 1B7  C3   C   CR66  0   0.005   2.1884  -0.0961   0.1509
 1B7  C4   C   CR16  0  -0.307   2.1376  -1.4522   0.4544
 1B7  C5   C   CR16  0  -0.217   3.2988  -2.1583   0.7277
 1B7  C6   C   CR6   0  -0.032   4.5117  -1.4898   0.6824
 1B7  C7   C   C     0  -0.496   3.4142   2.0137  -0.2607
 1B7  C8   C   CR6   0   0.031   2.3084   2.3250  -1.2769
 1B7  C10  C   CR6   0   0.458   0.9919   0.7058  -0.1787
 1B7  C11  C   CH3   0  -0.634   2.1594   3.8371  -1.4113
 1B7  C12  C   CH3   0  -0.635   2.6431   1.7241  -2.6451
 1B7  C15  C   C     0   0.551  -1.3327   2.3166   0.6502
 1B7  C18  C   CH2   0  -0.541  -2.6439   0.2279   0.4472
 1B7  C19  C   CR5   0   0.166  -2.9576  -1.0553  -0.2646
 1B7  C20  C   CR15  0  -0.544  -2.2406  -1.6085  -1.2823
 1B7  C23  C   CR5   0   0.193  -4.1044  -1.8500   0.0830
 1B7  CL1  CL  CL    0  -0.122   5.9722  -2.3596   1.0145
 1B7  C2   C   CR66  0   0.116   3.4195   0.5592   0.0930
 1B7  N9   N   N     0  -0.425   1.0258   1.8048  -0.8232
 1B7  N13  N   NH1   0  -0.665  -0.2178   0.1908   0.1992
 1B7  C14  C   CH1   0  -0.183  -1.3998   0.9637  -0.0506
 1B7  O16  O   OH1   0  -0.591  -1.9725   3.2586  -0.0283
 1B7  S21  S   S2    0   0.205  -2.9299  -3.0780  -1.8330
 1B7  C22  C   CR15  0  -0.549  -4.2004  -2.9687  -0.6876
 1B7  C24  C   CH2   0  -0.516  -5.1049  -1.4626   1.1300
 1B7  C26  C   CH2   0  -0.422  -6.1529  -0.4750   0.6101
 1B7  C27  C   CH3   0  -0.666  -7.1226  -0.0374   1.6980
 1B7  H1   H   HCR6  0   0.275   5.5429   0.3592   0.3124
 1B7  H2   H   HCR6  0   0.263   1.1955  -1.9853   0.4650
 1B7  H3   H   HCR6  0   0.283   3.2558  -3.2131   0.9602
 1B7  H4   H   H     0   0.255   4.3904   2.3211  -0.6418
 1B7  H5   H   H     0   0.260   3.2337   2.5992   0.6490
 1B7  H6   H   HCH3  0   0.217   3.0924   4.2975  -1.7411
 1B7  H7   H   HCH3  0   0.226   1.3836   4.0816  -2.1380
 1B7  H8   H   HCH3  0   0.226   1.8779   4.2837  -0.4564
 1B7  H9   H   HCH3  0   0.228   2.7956   0.6450  -2.5893
 1B7  H10  H   HCH3  0   0.230   1.8312   1.9109  -3.3493
 1B7  H11  H   HCH3  0   0.223   3.5526   2.1697  -3.0526
 1B7  H12  H   HCH2  0   0.279  -3.5001   0.9020   0.3549
 1B7  H13  H   HCH2  0   0.262  -2.5394   0.0350   1.5205
 1B7  H14  H   HCR5  0   0.288  -1.3299  -1.2453  -1.7321
 1B7  H15  H   HNH1  0   0.392  -0.2308  -0.3955   1.0193
 1B7  H16  H   HCH1  0   0.275  -1.4917   1.1415  -1.1248
 1B7  H17  H   HOH1  0   0.480  -1.9737   4.0877   0.4734
 1B7  H18  H   HCR5  0   0.286  -4.9610  -3.7335  -0.6386
 1B7  H19  H   HCH2  0   0.247  -5.6130  -2.3564   1.4997
 1B7  H20  H   HCH2  0   0.232  -4.5914  -1.0262   1.9931
 1B7  H21  H   HCH2  0   0.225  -5.6588   0.4025   0.1837
 1B7  H22  H   HCH2  0   0.225  -6.7009  -0.9441  -0.2111
 1B7  H23  H   HCH3  0   0.231  -7.8850   0.6350   1.3037
 1B7  H24  H   HCH3  0   0.219  -7.6332  -0.8955   2.1391
 1B7  H25  H   HCH3  0   0.220  -6.6028   0.4860   2.5022
 1B7  O17  O   O     0  -0.443  -0.8288   2.4893   1.7293

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    1.732  0.020  1.732
 1B7  C5   C6   aromatic  1.386  0.020  1.386
 1B7  C5   C4   aromatic  1.386  0.020  1.386
 1B7  C6   C1   aromatic  1.387  0.020  1.387
 1B7  C4   C3   aromatic  1.391  0.020  1.391
 1B7  O17  C15  double    1.203  0.020  1.203
 1B7  C1   C2   aromatic  1.386  0.020  1.386
 1B7  C3   C2   aromatic  1.396  0.020  1.396
 1B7  C3   C10  single    1.478  0.020  1.478
 1B7  N13  C10  single    1.368  0.020  1.368
 1B7  N13  C14  single    1.434  0.020  1.434
 1B7  C2   C7   single    1.497  0.020  1.497
 1B7  C15  O16  single    1.326  0.020  1.326
 1B7  C15  C14  single    1.525  0.020  1.525
 1B7  C10  N9   double    1.275  0.020  1.275
 1B7  C14  C18  single    1.529  0.020  1.529
 1B7  C18  C19  single    1.501  0.020  1.501
 1B7  C20  C19  aromatic  1.362  0.020  1.362
 1B7  C20  S21  aromatic  1.714  0.020  1.714
 1B7  C7   C8   single    1.534  0.020  1.534
 1B7  C19  C23  aromatic  1.438  0.020  1.438
 1B7  N9   C8   single    1.457  0.020  1.457
 1B7  C8   C12  single    1.531  0.020  1.531
 1B7  C8   C11  single    1.525  0.020  1.525
 1B7  S21  C22  aromatic  1.714  0.020  1.714
 1B7  C23  C22  aromatic  1.362  0.020  1.362
 1B7  C23  C24  single    1.499  0.020  1.499
 1B7  C24  C26  single    1.531  0.020  1.531
 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  O16  H17  single    0.850  0.020  0.980
 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   120.04  3.000
 1B7  H1   C1   C6   120.48  3.000
 1B7  C2   C1   C6   119.48  3.000
 1B7  C2   C3   C10  116.75  3.000
 1B7  C10  C3   C4   123.26  3.000
 1B7  C2   C3   C4   119.94  3.000
 1B7  H2   C4   C5   118.44  3.000
 1B7  H2   C4   C3   120.94  3.000
 1B7  C5   C4   C3   120.61  3.000
 1B7  H3   C5   C6   120.84  3.000
 1B7  H3   C5   C4   120.40  3.000
 1B7  C6   C5   C4   118.76  3.000
 1B7  CL1  C6   C5   119.31  3.000
 1B7  C5   C6   C1   121.49  3.000
 1B7  CL1  C6   C1   119.20  3.000
 1B7  H5   C7   H4   106.64  3.000
 1B7  H5   C7   C2   108.86  3.000
 1B7  H4   C7   C2   110.66  3.000
 1B7  H5   C7   C8   108.82  3.000
 1B7  H4   C7   C8   110.86  3.000
 1B7  C2   C7   C8   110.87  3.000
 1B7  N9   C8   C12  109.31  3.000
 1B7  C12  C8   C11  109.37  3.000
 1B7  N9   C8   C11  107.18  3.000
 1B7  C11  C8   C7   109.26  3.000
 1B7  C12  C8   C7   110.78  3.000
 1B7  N9   C8   C7   110.86  3.000
 1B7  N13  C10  N9   119.19  3.000
 1B7  N9   C10  C3   124.01  3.000
 1B7  N13  C10  C3   116.75  3.000
 1B7  H8   C11  H7   107.93  3.000
 1B7  H8   C11  H6   108.20  3.000
 1B7  H7   C11  H6   108.19  3.000
 1B7  H8   C11  C8   110.73  3.000
 1B7  H7   C11  C8   110.51  3.000
 1B7  H6   C11  C8   111.18  3.000
 1B7  H11  C12  H10  108.01  3.000
 1B7  H11  C12  H9   107.83  3.000
 1B7  H10  C12  H9   107.84  3.000
 1B7  H11  C12  C8   110.82  3.000
 1B7  H10  C12  C8   110.30  3.000
 1B7  H9   C12  C8   111.89  3.000
 1B7  O16  C15  O17  124.00  3.000
 1B7  O16  C15  C14  111.96  3.000
 1B7  O17  C15  C14  123.90  3.000
 1B7  H13  C18  H12  105.42  3.000
 1B7  H13  C18  C14  109.04  3.000
 1B7  H12  C18  C14  108.24  3.000
 1B7  H13  C18  C19  109.52  3.000
 1B7  H12  C18  C19  108.87  3.000
 1B7  C14  C18  C19  115.29  3.000
 1B7  C23  C19  C20  112.08  3.000
 1B7  C23  C19  C18  121.65  3.000
 1B7  C20  C19  C18  126.27  3.000
 1B7  H14  C20  S21  119.62  3.000
 1B7  H14  C20  C19  128.25  3.000
 1B7  S21  C20  C19  112.12  3.000
 1B7  C24  C23  C22  124.09  3.000
 1B7  C24  C23  C19  123.94  3.000
 1B7  C22  C23  C19  111.93  3.000
 1B7  C7   C2   C3   117.57  3.000
 1B7  C7   C2   C1   122.72  3.000
 1B7  C3   C2   C1   119.72  3.000
 1B7  C10  N9   C8   119.26  3.000
 1B7  H15  N13  C14  116.39  3.000
 1B7  H15  N13  C10  117.06  3.000
 1B7  C14  N13  C10  118.54  3.000
 1B7  H16  C14  N13  109.17  3.000
 1B7  H16  C14  C18  109.27  3.000
 1B7  N13  C14  C18  110.77  3.000
 1B7  H16  C14  C15  108.12  3.000
 1B7  C18  C14  C15  108.25  3.000
 1B7  N13  C14  C15  111.21  3.000
 1B7  H17  O16  C15  110.10  3.000
 1B7  C22  S21  C20   91.65  3.000
 1B7  H18  C22  S21  120.48  3.000
 1B7  H18  C22  C23  127.29  3.000
 1B7  S21  C22  C23  112.23  3.000
 1B7  H20  C24  H19  106.10  3.000
 1B7  H20  C24  C26  109.36  3.000
 1B7  H19  C24  C26  108.92  3.000
 1B7  H20  C24  C23  109.91  3.000
 1B7  H19  C24  C23  109.59  3.000
 1B7  C26  C24  C23  112.73  3.000
 1B7  H22  C26  H21  106.13  3.000
 1B7  H22  C26  C27  109.94  3.000
 1B7  H21  C26  C27  109.64  3.000
 1B7  H22  C26  C24  108.75  3.000
 1B7  H21  C26  C24  109.92  3.000
 1B7  C27  C26  C24  112.27  3.000
 1B7  H25  C27  H24  107.58  3.000
 1B7  H25  C27  H23  107.68  3.000
 1B7  H24  C27  H23  107.69  3.000
 1B7  H25  C27  C26  111.18  3.000
 1B7  H24  C27  C26  111.16  3.000
 1B7  H23  C27  C26  111.37  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  CONST_28  H17  O16  C15  C14   180.00   0.0  0
 1B7  Var_01    C8   C7   C2   C1    145.09  30.0  1
 1B7  Var_02    N9   C10  C3   C4   -158.64  30.0  1
 1B7  Var_03    N9   C8   C7   C2     51.44  30.0  1
 1B7  Var_04    C12  C8   N9   C10    87.05  30.0  1
 1B7  Var_05    C26  C24  C23  C19    81.86  30.0  2
 1B7  Var_06    C14  C18  C19  C20     0.50  30.0  1
 1B7  Var_07    H9   C12  C8   C7     57.39  30.0  3
 1B7  Var_08    H6   C11  C8   C7     59.28  30.0  3
 1B7  Var_09    C27  C26  C24  C23  -177.25  30.0  3
 1B7  Var_10    H23  C27  C26  C24  -177.81  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  O16  0.020
 1B7  plan-4  H17  0.020
 1B7  plan-4  O17  0.020

