# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 05:32:21 2021
#   Inital geometry file: a 89 line input string
#   Ligand name: (1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[C@H]2N=C(Cl)Cc3ccccc23
#
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
 PJ4  PJ4  (1S)-3-chloro-1-(4-methylpiperazin-1-yl)-1,4-dihydroisoquinoline  ligand  36  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_PJ4
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
 PJ4  C1    C   CR66  0   0.036  5.9482  24.8256   5.0503
 PJ4  C2    C   CR16  0  -0.003  6.0290  25.2000   6.5166
 PJ4  C3    C   CR66  0   0.072  6.8966  23.9906   4.4728
 PJ4  C11   C   C     0  -0.303  4.0026  23.9940   7.1879
 PJ4  C12   C   CR6   0   0.162  7.7516  23.6100   6.7514
 PJ4  C13   C   CR16  0  -0.253  5.8066  24.2190   2.3320
 PJ4  C14   C   C     0  -0.297  3.3350  25.8570   9.0093
 PJ4  C15   C   C     0  -0.308  3.8536  23.5217   8.6279
 PJ4  C10   C   C     0  -0.303  4.6854  26.0324   8.3457
 PJ4  C4    C   CR16  0  -0.272  4.9310  25.3551   4.2578
 PJ4  C7    C   C     0  -0.542  8.0047  23.4063   5.2993
 PJ4  C8    C   CR16  0  -0.294  6.8163  23.6874   3.1150
 PJ4  C9    C   CR16  0  -0.256  4.8596  25.0599   2.9072
 PJ4  N17   N   NR6   0  -0.411  3.1519  24.4879   9.4692
 PJ4  N5    N   NR6   0  -0.423  4.7283  25.2635   7.1108
 PJ4  N6    N   N     0  -0.319  6.9303  24.3605   7.3056
 PJ4  CL16  CL  CL    0  -0.126  8.8053  22.6448   7.7812
 PJ4  H1    H   HCR6  0   0.278  6.4518  26.2108   6.5816
 PJ4  H2    H   H     0   0.227  3.0120  24.1029   6.7327
 PJ4  H3    H   H     0   0.241  4.5197  23.2257   6.6092
 PJ4  H4    H   HCR6  0   0.257  5.7540  23.9766   1.2785
 PJ4  H5    H   H     0   0.238  3.2521  26.5464   9.8543
 PJ4  H6    H   H     0   0.194  2.5572  26.1546   8.2862
 PJ4  H7    H   H     0   0.238  3.3159  22.5715   8.6451
 PJ4  H8    H   H     0   0.227  4.8492  23.3191   9.0362
 PJ4  H9    H   HCH3  0   0.233  1.6332  23.1838  10.0735
 PJ4  H10   H   HCH3  0   0.230  1.3220  24.8857  10.3859
 PJ4  H11   H   HCH3  0   0.191  1.1487  24.2548   8.7460
 PJ4  H12   H   H     0   0.209  5.4761  25.7476   9.0549
 PJ4  H13   H   H     0   0.243  4.8384  27.0900   8.1140
 PJ4  H14   H   HCR6  0   0.250  4.1886  25.9971   4.7137
 PJ4  H15   H   H     0   0.292  8.1242  22.3407   5.0924
 PJ4  H16   H   H     0   0.306  8.9652  23.8693   5.0485
 PJ4  H17   H   HCR6  0   0.254  7.5532  23.0277   2.6721
 PJ4  H18   H   HCR6  0   0.255  4.0659  25.4804   2.3035
 PJ4  C18   C   CH3   0  -0.525  1.7528  24.1879   9.6648

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
 PJ4  C13  C8    aromatic  1.384  0.020  1.384
 PJ4  C13  C9    aromatic  1.391  0.020  1.391
 PJ4  C8   C3    aromatic  1.394  0.020  1.394
 PJ4  C9   C4    aromatic  1.384  0.020  1.384
 PJ4  C3   C7    single    1.501  0.020  1.501
 PJ4  C3   C1    aromatic  1.389  0.020  1.389
 PJ4  C4   C1    aromatic  1.394  0.020  1.394
 PJ4  C7   C12   single    1.488  0.020  1.488
 PJ4  C1   C2    single    1.515  0.020  1.515
 PJ4  C12  CL16  single    1.761  0.020  1.761
 PJ4  C12  N6    double    1.243  0.020  1.243
 PJ4  C2   N6    single    1.463  0.020  1.463
 PJ4  C2   N5    single    1.431  0.020  1.431
 PJ4  N5   C10   single    1.455  0.020  1.455
 PJ4  N5   C11   single    1.464  0.020  1.464
 PJ4  C10  C14   single    1.515  0.020  1.515
 PJ4  C11  C15   single    1.523  0.020  1.523
 PJ4  C14  N17   single    1.456  0.020  1.456
 PJ4  C15  N17   single    1.461  0.020  1.461
 PJ4  N17  C18   single    1.444  0.020  1.444
 PJ4  C2   H1    single    0.970  0.020  1.090
 PJ4  C11  H2    single    0.970  0.020  1.090
 PJ4  C11  H3    single    0.970  0.020  1.090
 PJ4  C13  H4    single    0.930  0.020  1.080
 PJ4  C14  H5    single    0.970  0.020  1.090
 PJ4  C14  H6    single    0.970  0.020  1.090
 PJ4  C15  H7    single    0.970  0.020  1.090
 PJ4  C15  H8    single    0.970  0.020  1.090
 PJ4  C18  H9    single    0.970  0.020  1.090
 PJ4  C18  H10   single    0.970  0.020  1.090
 PJ4  C18  H11   single    0.970  0.020  1.090
 PJ4  C10  H12   single    0.970  0.020  1.090
 PJ4  C10  H13   single    0.970  0.020  1.090
 PJ4  C4   H14   single    0.930  0.020  1.080
 PJ4  C7   H15   single    0.970  0.020  1.090
 PJ4  C7   H16   single    0.970  0.020  1.090
 PJ4  C8   H17   single    0.930  0.020  1.080
 PJ4  C9   H18   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
 PJ4  C4    C1   C3   119.35  3.000
 PJ4  C4    C1   C2   119.68  3.000
 PJ4  C3    C1   C2   120.95  3.000
 PJ4  H1    C2   N6   105.02  3.000
 PJ4  H1    C2   N5   106.53  3.000
 PJ4  N6    C2   N5   111.19  3.000
 PJ4  H1    C2   C1   107.78  3.000
 PJ4  N5    C2   C1   111.36  3.000
 PJ4  N6    C2   C1   114.39  3.000
 PJ4  C8    C3   C7   119.63  3.000
 PJ4  C7    C3   C1   120.60  3.000
 PJ4  C8    C3   C1   119.77  3.000
 PJ4  H3    C11  H2   106.13  3.000
 PJ4  H3    C11  N5   110.33  3.000
 PJ4  H2    C11  N5   109.88  3.000
 PJ4  H3    C11  C15  109.22  3.000
 PJ4  H2    C11  C15  109.58  3.000
 PJ4  N5    C11  C15  111.54  3.000
 PJ4  CL16  C12  N6   117.75  3.000
 PJ4  N6    C12  C7   129.06  3.000
 PJ4  CL16  C12  C7   113.19  3.000
 PJ4  H4    C13  C9   120.32  3.000
 PJ4  H4    C13  C8   120.01  3.000
 PJ4  C9    C13  C8   119.67  3.000
 PJ4  H6    C14  H5   106.44  3.000
 PJ4  H6    C14  N17  111.85  3.000
 PJ4  H5    C14  N17  109.83  3.000
 PJ4  H6    C14  C10  108.07  3.000
 PJ4  H5    C14  C10  109.45  3.000
 PJ4  N17   C14  C10  111.06  3.000
 PJ4  H8    C15  H7   106.31  3.000
 PJ4  H8    C15  N17  110.14  3.000
 PJ4  H7    C15  N17  109.27  3.000
 PJ4  H8    C15  C11  108.73  3.000
 PJ4  H7    C15  C11  109.45  3.000
 PJ4  N17   C15  C11  112.74  3.000
 PJ4  H13   C10  H12  106.65  3.000
 PJ4  H13   C10  N5   109.09  3.000
 PJ4  H12   C10  N5   112.91  3.000
 PJ4  H13   C10  C14  109.24  3.000
 PJ4  H12   C10  C14  109.18  3.000
 PJ4  N5    C10  C14  109.69  3.000
 PJ4  H14   C4   C9   120.14  3.000
 PJ4  H14   C4   C1   119.11  3.000
 PJ4  C9    C4   C1   120.75  3.000
 PJ4  H16   C7   H15  105.85  3.000
 PJ4  H16   C7   C12  108.34  3.000
 PJ4  H15   C7   C12  109.70  3.000
 PJ4  H16   C7   C3   110.90  3.000
 PJ4  H15   C7   C3   110.88  3.000
 PJ4  C12   C7   C3   111.01  3.000
 PJ4  H17   C8   C13  119.92  3.000
 PJ4  H17   C8   C3   119.44  3.000
 PJ4  C13   C8   C3   120.65  3.000
 PJ4  H18   C9   C4   119.95  3.000
 PJ4  H18   C9   C13  120.23  3.000
 PJ4  C4    C9   C13  119.82  3.000
 PJ4  C18   N17  C15  113.95  3.000
 PJ4  C18   N17  C14  111.10  3.000
 PJ4  C15   N17  C14  112.31  3.000
 PJ4  C10   N5   C11  113.50  3.000
 PJ4  C11   N5   C2   115.70  3.000
 PJ4  C10   N5   C2   113.74  3.000
 PJ4  C12   N6   C2   120.88  3.000
 PJ4  H11   C18  H10  107.19  3.000
 PJ4  H11   C18  H9   107.96  3.000
 PJ4  H10   C18  H9   107.31  3.000
 PJ4  H11   C18  N17  113.94  3.000
 PJ4  H10   C18  N17  109.81  3.000
 PJ4  H9    C18  N17  110.38  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
 PJ4  CONST_01  C13  C8   C3   C1      0.00   0.0  0
 PJ4  CONST_02  C13  C9   C4   C1      0.00   0.0  0
 PJ4  CONST_03  C9   C13  C8   C3      0.00   0.0  0
 PJ4  CONST_04  C9   C4   C1   C3      0.00   0.0  0
 PJ4  CONST_05  C8   C13  C9   C4      0.00   0.0  0
 PJ4  CONST_06  C8   C3   C1   C4      0.00   0.0  0
 PJ4  CONST_07  H17  C8   C3   C1    180.00   0.0  0
 PJ4  CONST_08  H18  C9   C4   C1    180.00   0.0  0
 PJ4  CONST_09  H14  C4   C1   C2      0.00   0.0  0
 PJ4  CONST_10  H4   C13  C8   C3    180.00   0.0  0
 PJ4  Var_01    C12  C7   C3   C1     11.77  30.0  1
 PJ4  Var_02    C7   C12  N6   C2      0.46  30.0  1
 PJ4  Var_03    C14  C10  N5   C2   -170.94  30.0  1
 PJ4  Var_04    C15  C11  N5   C2    111.60  30.0  1
 PJ4  Var_05    N6   C12  C7   C3    -13.98  30.0  1
 PJ4  Var_06    C14  N17  C15  C11   -28.55  30.0  1
 PJ4  Var_07    C10  C14  N17  C15   -30.95  30.0  1
 PJ4  Var_08    N5   C10  C14  N17    66.80  30.0  1
 PJ4  Var_09    N5   C11  C15  N17    58.60  30.0  1
 PJ4  Var_10    H9   C18  N17  C14  -176.15  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
 PJ4  chir_01  C2  C1  N6  N5  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
 PJ4  plan-1  C1   0.020
 PJ4  plan-1  C2   0.020
 PJ4  plan-1  C3   0.020
 PJ4  plan-1  C13  0.020
 PJ4  plan-1  C4   0.020
 PJ4  plan-1  C7   0.020
 PJ4  plan-1  C8   0.020
 PJ4  plan-1  C9   0.020
 PJ4  plan-1  H4   0.020
 PJ4  plan-1  H14  0.020
 PJ4  plan-1  H17  0.020
 PJ4  plan-1  H18  0.020

