# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 11:59:40 2022
#   Inital geometry file: a 55 line input string
#   Ligand name: 7,8-dichloro-1,2,3,4-tetrahydroisoquinoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2CCNCc2c1Cl
#
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
 SKA  SKA  7,8-dichloro-1,2,3,4-tetrahydroisoquinoline  ligand  21  12  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_SKA
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
 SKA  CL4   CL  CL    0  -0.101  -1.2665  -1.9571   0.0182
 SKA  C4    C   CR6   0  -0.056  -0.5881  -0.3683  -0.0151
 SKA  C5    C   CR6   0   0.126   0.7988  -0.2149  -0.0367
 SKA  C11   C   CH2   0  -0.328   1.7036  -1.4205  -0.0368
 SKA  N10   N   NH1   0  -0.602   3.0514  -1.0606  -0.4162
 SKA  C9    C   CH2   0  -0.315   3.5613   0.0277   0.3938
 SKA  C8    C   CH2   0  -0.483   2.8214   1.2919  -0.0020
 SKA  C6    C   CR6   0   0.062   1.3317   1.0757  -0.0231
 SKA  C1    C   CR16  0  -0.298   0.4728   2.1713  -0.0204
 SKA  C2    C   CR16  0  -0.230  -0.8995   2.0116  -0.0231
 SKA  C3    C   CR6   0  -0.011  -1.4338   0.7329  -0.0162
 SKA  CL3   CL  CL    0  -0.104  -3.1468   0.5314  -0.0055
 SKA  H111  H   HCH2  0   0.253   1.3290  -2.1635  -0.7437
 SKA  H112  H   HCH2  0   0.227   1.6474  -1.8870   0.9608
 SKA  H10   H   HNH1  0   0.364   3.6439  -1.8745  -0.3254
 SKA  H91   H   HCH2  0   0.245   4.6288   0.1454   0.2053
 SKA  H92   H   HCH2  0   0.203   3.4402  -0.1513   1.4740
 SKA  H81   H   HCH2  0   0.253   3.1520   1.6111  -0.9947
 SKA  H82   H   HCH2  0   0.249   3.0624   2.1064   0.6842
 SKA  H1    H   HCR6  0   0.262   0.8865   3.1724  -0.0094
 SKA  H2    H   HCR6  0   0.284  -1.5556   2.8710  -0.0208

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
 SKA  CL4  C4    single    1.728  0.020  1.728
 SKA  C4   C5    aromatic  1.396  0.020  1.396
 SKA  C4   C3    aromatic  1.388  0.020  1.388
 SKA  C5   C11   single    1.507  0.020  1.507
 SKA  C5   C6    aromatic  1.396  0.020  1.396
 SKA  C11  N10   single    1.446  0.020  1.446
 SKA  C11  H111  single    0.970  0.020  1.090
 SKA  C11  H112  single    0.970  0.020  1.090
 SKA  N10  C9    single    1.449  0.020  1.449
 SKA  N10  H10   single    0.890  0.020  1.040
 SKA  C9   C8    single    1.517  0.020  1.517
 SKA  C9   H91   single    0.970  0.020  1.090
 SKA  C9   H92   single    0.970  0.020  1.090
 SKA  C8   C6    single    1.505  0.020  1.505
 SKA  C8   H81   single    0.970  0.020  1.090
 SKA  C8   H82   single    0.970  0.020  1.090
 SKA  C6   C1    aromatic  1.392  0.020  1.392
 SKA  C1   C2    aromatic  1.382  0.020  1.382
 SKA  C1   H1    single    0.930  0.020  1.080
 SKA  C2   C3    aromatic  1.386  0.020  1.386
 SKA  C2   H2    single    0.930  0.020  1.080
 SKA  C3   CL3   single    1.725  0.020  1.725

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
 SKA  C3    C4   C5    121.21  3.000
 SKA  C3    C4   CL4   119.35  3.000
 SKA  C5    C4   CL4   119.44  3.000
 SKA  C6    C5   C11   120.67  3.000
 SKA  C6    C5   C4    118.73  3.000
 SKA  C11   C5   C4    120.58  3.000
 SKA  H112  C11  H111  106.28  3.000
 SKA  H112  C11  N10   112.97  3.000
 SKA  H111  C11  N10   108.63  3.000
 SKA  H112  C11  C5    107.92  3.000
 SKA  H111  C11  C5    109.78  3.000
 SKA  N10   C11  C5    111.14  3.000
 SKA  H10   N10  C9    110.37  3.000
 SKA  H10   N10  C11   108.82  3.000
 SKA  C9    N10  C11   111.61  3.000
 SKA  H92   C9   H91   107.14  3.000
 SKA  H92   C9   C8    109.73  3.000
 SKA  H91   C9   C8    110.02  3.000
 SKA  H92   C9   N10   112.79  3.000
 SKA  H91   C9   N10   109.20  3.000
 SKA  C8    C9   N10   107.95  3.000
 SKA  H82   C8   H81   106.61  3.000
 SKA  H82   C8   C6    109.53  3.000
 SKA  H81   C8   C6    109.16  3.000
 SKA  H82   C8   C9    110.48  3.000
 SKA  H81   C8   C9    109.42  3.000
 SKA  C6    C8   C9    111.51  3.000
 SKA  C1    C6   C8    119.83  3.000
 SKA  C1    C6   C5    119.47  3.000
 SKA  C8    C6   C5    120.70  3.000
 SKA  H1    C1   C2    119.09  3.000
 SKA  H1    C1   C6    119.45  3.000
 SKA  C2    C1   C6    121.46  3.000
 SKA  H2    C2   C3    119.97  3.000
 SKA  H2    C2   C1    120.72  3.000
 SKA  C3    C2   C1    119.31  3.000
 SKA  CL3   C3   C2    119.39  3.000
 SKA  CL3   C3   C4    120.82  3.000
 SKA  C2    C3   C4    119.80  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
 SKA  CONST_01  C1   C6   C5   C4     0.00   0.0  0
 SKA  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 SKA  CONST_03  C2   C3   C4   C5     0.00   0.0  0
 SKA  CONST_04  C2   C1   C6   C5     0.00   0.0  0
 SKA  CONST_05  C3   C4   C5   C6     0.00   0.0  0
 SKA  CONST_06  C3   C2   C1   C6     0.00   0.0  0
 SKA  CONST_07  C11  C5   C4   CL4    0.00   0.0  0
 SKA  CONST_08  C6   C5   C4   CL4  180.00   0.0  0
 SKA  CONST_09  C2   C3   C4   CL4  180.00   0.0  0
 SKA  CONST_10  CL3  C3   C4   C5   180.00   0.0  0
 SKA  CONST_11  CL3  C3   C2   C1   180.00   0.0  0
 SKA  CONST_12  H2   C2   C3   C4   180.00   0.0  0
 SKA  CONST_13  H1   C1   C6   C5   180.00   0.0  0
 SKA  Var_01    N10  C11  C5   C4   164.69  30.0  1
 SKA  Var_02    C9   N10  C11  C5    52.97  30.0  1
 SKA  Var_03    C9   C8   C6   C5   -16.13  30.0  1
 SKA  Var_04    C8   C9   N10  C11  -70.70  30.0  1
 SKA  Var_05    C6   C8   C9   N10   49.33  30.0  1

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
 SKA  plan-1  CL4  0.020
 SKA  plan-1  C4   0.020
 SKA  plan-1  C5   0.020
 SKA  plan-1  C11  0.020
 SKA  plan-1  C8   0.020
 SKA  plan-1  C6   0.020
 SKA  plan-1  C1   0.020
 SKA  plan-1  C2   0.020
 SKA  plan-1  C3   0.020
 SKA  plan-1  CL3  0.020
 SKA  plan-1  H1   0.020
 SKA  plan-1  H2   0.020

