# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 16:25:19 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 7-chloro-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2CCNC(=O)c2c1
#
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
 3Z8  3Z8  7-chloro-3,4-dihydroisoquinolin-1(2H)-one  ligand  20  12  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_3Z8
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
 3Z8  C12  C   CH2   0  -0.522  -2.1671   1.6204   0.2375
 3Z8  C1   C   C     0   0.517  -1.6685  -1.2154   0.0862
 3Z8  C2   C   CR6   0  -0.084  -0.5285  -0.2511   0.0607
 3Z8  N3   N   NH1   0  -0.640  -2.8805  -0.6760  -0.1124
 3Z8  C4   C   CR6   0   0.123  -0.7562   1.1245   0.1305
 3Z8  C5   C   CR16  0  -0.226   0.7656  -0.7561  -0.0052
 3Z8  O6   O   O     0  -0.483  -1.4935  -2.4109   0.2883
 3Z8  C7   C   CR16  0  -0.324   0.3363   1.9838   0.1295
 3Z8  C8   C   CR6   0  -0.047   1.8322   0.1224  -0.0105
 3Z8  C9   C   CH2   0  -0.282  -3.1009   0.6987  -0.5212
 3Z8  C10  C   CR16  0  -0.193   1.6304   1.4936   0.0570
 3Z8  CL   CL  CL    0  -0.126   3.4484  -0.4980  -0.0989
 3Z8  H19  H   HCH2  0   0.267  -2.4605   1.6582   1.2913
 3Z8  H20  H   HCH2  0   0.269  -2.2518   2.6352  -0.1517
 3Z8  H13  H   HNH1  0   0.403  -3.6627  -1.3126  -0.1438
 3Z8  H14  H   HCR6  0   0.281   0.9286  -1.8241  -0.0547
 3Z8  H15  H   HCR6  0   0.268   0.1797   3.0540   0.1825
 3Z8  H17  H   HCH2  0   0.268  -4.1387   0.9495  -0.3118
 3Z8  H16  H   HCH2  0   0.244  -2.9469   0.8101  -1.5994
 3Z8  H18  H   HCR6  0   0.286   2.4711   2.1739   0.0517

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
 3Z8  CL   C8   single    1.733  0.020  1.733
 3Z8  C10  C8   aromatic  1.388  0.020  1.388
 3Z8  C10  C7   aromatic  1.386  0.020  1.386
 3Z8  C8   C5   aromatic  1.382  0.020  1.382
 3Z8  C7   C4   aromatic  1.390  0.020  1.390
 3Z8  C5   C2   aromatic  1.391  0.020  1.391
 3Z8  C4   C2   aromatic  1.396  0.020  1.396
 3Z8  C4   C12  single    1.499  0.020  1.499
 3Z8  C2   C1   single    1.493  0.020  1.493
 3Z8  C12  C9   single    1.516  0.020  1.516
 3Z8  C1   O6   double    1.225  0.020  1.225
 3Z8  C1   N3   single    1.341  0.020  1.341
 3Z8  C9   N3   single    1.451  0.020  1.451
 3Z8  C12  H19  single    0.970  0.020  1.090
 3Z8  C12  H20  single    0.970  0.020  1.090
 3Z8  N3   H13  single    0.860  0.020  1.020
 3Z8  C5   H14  single    0.930  0.020  1.080
 3Z8  C7   H15  single    0.930  0.020  1.080
 3Z8  C9   H17  single    0.970  0.020  1.090
 3Z8  C9   H16  single    0.970  0.020  1.090
 3Z8  C10  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
 3Z8  H20  C12  H19  106.90  3.000
 3Z8  H20  C12  C9   109.85  3.000
 3Z8  H19  C12  C9   109.75  3.000
 3Z8  H20  C12  C4   110.82  3.000
 3Z8  H19  C12  C4   109.41  3.000
 3Z8  C9   C12  C4   110.05  3.000
 3Z8  O6   C1   N3   123.08  3.000
 3Z8  N3   C1   C2   115.31  3.000
 3Z8  O6   C1   C2   121.60  3.000
 3Z8  C5   C2   C4   120.80  3.000
 3Z8  C4   C2   C1   120.72  3.000
 3Z8  C5   C2   C1   118.47  3.000
 3Z8  H13  N3   C9   118.11  3.000
 3Z8  H13  N3   C1   116.83  3.000
 3Z8  C9   N3   C1   124.05  3.000
 3Z8  C7   C4   C2   118.75  3.000
 3Z8  C2   C4   C12  118.88  3.000
 3Z8  C7   C4   C12  122.36  3.000
 3Z8  H14  C5   C8   120.75  3.000
 3Z8  H14  C5   C2   120.07  3.000
 3Z8  C8   C5   C2   119.18  3.000
 3Z8  H15  C7   C10  119.16  3.000
 3Z8  H15  C7   C4   119.82  3.000
 3Z8  C10  C7   C4   121.02  3.000
 3Z8  CL   C8   C10  119.45  3.000
 3Z8  C10  C8   C5   121.05  3.000
 3Z8  CL   C8   C5   119.50  3.000
 3Z8  H16  C9   H17  107.47  3.000
 3Z8  H16  C9   N3   110.64  3.000
 3Z8  H17  C9   N3   108.00  3.000
 3Z8  H16  C9   C12  110.15  3.000
 3Z8  H17  C9   C12  110.55  3.000
 3Z8  N3   C9   C12  109.97  3.000
 3Z8  H18  C10  C8   120.55  3.000
 3Z8  H18  C10  C7   120.24  3.000
 3Z8  C8   C10  C7   119.21  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
 3Z8  CONST_01  C10  C8   C5   C2      0.00   0.0  0
 3Z8  CONST_02  C10  C7   C4   C2      0.00   0.0  0
 3Z8  CONST_03  C8   C10  C7   C4      0.00   0.0  0
 3Z8  CONST_04  C8   C5   C2   C4      0.00   0.0  0
 3Z8  CONST_05  C7   C10  C8   C5      0.00   0.0  0
 3Z8  CONST_06  C7   C4   C2   C5      0.00   0.0  0
 3Z8  CONST_07  C9   N3   C1   C2      0.00   0.0  0
 3Z8  CONST_08  CL   C8   C5   C2    180.00   0.0  0
 3Z8  CONST_09  CL   C8   C10  C7    180.00   0.0  0
 3Z8  CONST_10  C9   N3   C1   O6    180.00   0.0  0
 3Z8  CONST_11  H15  C7   C4   C12     0.00   0.0  0
 3Z8  CONST_12  H14  C5   C2   C1      0.00   0.0  0
 3Z8  CONST_13  H18  C10  C7   C4    180.00   0.0  0
 3Z8  CONST_14  H13  N3   C1   C2    180.00   0.0  0
 3Z8  Var_01    C1   N3   C9   C12   -42.13  30.0  1
 3Z8  Var_02    C9   C12  C4   C2    -33.06  30.0  1
 3Z8  Var_03    C5   C2   C1   N3   -167.54  30.0  1
 3Z8  Var_04    C4   C12  C9   N3     51.19  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
 3Z8  plan-1  C1   0.020
 3Z8  plan-1  C2   0.020
 3Z8  plan-1  N3   0.020
 3Z8  plan-1  O6   0.020
 3Z8  plan-1  C9   0.020
 3Z8  plan-1  H13  0.020
 3Z8  plan-2  C12  0.020
 3Z8  plan-2  C1   0.020
 3Z8  plan-2  C2   0.020
 3Z8  plan-2  C4   0.020
 3Z8  plan-2  C5   0.020
 3Z8  plan-2  C7   0.020
 3Z8  plan-2  C8   0.020
 3Z8  plan-2  C10  0.020
 3Z8  plan-2  CL   0.020
 3Z8  plan-2  H14  0.020
 3Z8  plan-2  H15  0.020
 3Z8  plan-2  H18  0.020

