# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 23:12:03 2020
#   Inital geometry file: a 50 line input string
#   Ligand name: 6-chloro-2,3-dihydro-1H-isoindol-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2CNC(=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
 1P7  1P7  6-chloro-2,3-dihydro-1H-isoindol-1-one  ligand  17  11  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1P7
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
 1P7  O9   O   O     0  -0.475  -2.2702   2.1449   0.0156
 1P7  C8   C   CR5   0   0.533  -2.0609   0.9438   0.0065
 1P7  N7   N   NR15  0  -0.664  -2.9774  -0.0469   0.0030
 1P7  C6   C   CH2   0  -0.271  -2.4286  -1.3838  -0.0047
 1P7  C10  C   CR56  0  -0.082  -0.7469   0.2567  -0.0037
 1P7  C11  C   CR16  0  -0.259   0.5190   0.8151  -0.0060
 1P7  C2   C   CR6   0  -0.043   1.5877  -0.0654  -0.0152
 1P7  CL1  CL  CL    0  -0.121   3.2035   0.5617  -0.0199
 1P7  C5   C   CR56  0   0.094  -0.9562  -1.1115  -0.0091
 1P7  C4   C   CR16  0  -0.318   0.1205  -1.9813  -0.0188
 1P7  C3   C   CR16  0  -0.198   1.4016  -1.4465  -0.0217
 1P7  H1   H   HCH2  0   0.275  -2.7380  -1.9520   0.8762
 1P7  H2   H   HCR6  0   0.285   0.6656   1.8872  -0.0018
 1P7  H3   H   HCR6  0   0.273  -0.0158  -3.0548  -0.0248
 1P7  H4   H   HCR6  0   0.287   2.2595  -2.1049  -0.0285
 1P7  H5   H   HNR5  0   0.409  -3.9693   0.1303   0.0170
 1P7  H6   H   HCH2  0   0.275  -2.7451  -1.9438  -0.8883

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
 1P7  CL1  C2   single    1.733  0.020  1.733
 1P7  C3   C2   aromatic  1.394  0.020  1.394
 1P7  C3   C4   aromatic  1.388  0.020  1.388
 1P7  C2   C11  aromatic  1.385  0.020  1.385
 1P7  C4   C5   aromatic  1.384  0.020  1.384
 1P7  C11  C10  aromatic  1.384  0.020  1.384
 1P7  C5   C10  aromatic  1.384  0.020  1.384
 1P7  C5   C6   single    1.497  0.020  1.497
 1P7  C10  C8   single    1.483  0.020  1.483
 1P7  C6   N7   single    1.445  0.020  1.445
 1P7  C8   N7   single    1.350  0.020  1.350
 1P7  C8   O9   double    1.219  0.020  1.219
 1P7  C6   H1   single    0.970  0.020  1.090
 1P7  C11  H2   single    0.930  0.020  1.080
 1P7  C4   H3   single    0.930  0.020  1.080
 1P7  C3   H4   single    0.930  0.020  1.080
 1P7  N7   H5   single    0.860  0.020  1.020
 1P7  C6   H6   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
 1P7  C10  C8   N7   105.17  3.000
 1P7  N7   C8   O9   127.34  3.000
 1P7  C10  C8   O9   127.49  3.000
 1P7  H5   N7   C6   122.44  3.000
 1P7  H5   N7   C8   122.64  3.000
 1P7  C6   N7   C8   114.91  3.000
 1P7  H6   C6   H1   107.65  3.000
 1P7  H6   C6   C5   112.06  3.000
 1P7  H1   C6   C5   112.04  3.000
 1P7  H6   C6   N7   111.61  3.000
 1P7  H1   C6   N7   111.67  3.000
 1P7  C5   C6   N7   101.84  3.000
 1P7  C5   C10  C11  122.50  3.000
 1P7  C5   C10  C8   108.91  3.000
 1P7  C11  C10  C8   128.59  3.000
 1P7  H2   C11  C2   121.70  3.000
 1P7  H2   C11  C10  121.59  3.000
 1P7  C2   C11  C10  116.71  3.000
 1P7  C3   C2   CL1  118.88  3.000
 1P7  C3   C2   C11  121.82  3.000
 1P7  CL1  C2   C11  119.30  3.000
 1P7  C4   C5   C10  120.24  3.000
 1P7  C10  C5   C6   109.17  3.000
 1P7  C4   C5   C6   130.60  3.000
 1P7  H3   C4   C3   119.89  3.000
 1P7  H3   C4   C5   121.70  3.000
 1P7  C3   C4   C5   118.41  3.000
 1P7  H4   C3   C4   119.84  3.000
 1P7  H4   C3   C2   119.83  3.000
 1P7  C4   C3   C2   120.33  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
 1P7  CONST_01  C3   C2   C11  C10    0.00   0.0  0
 1P7  CONST_02  C3   C4   C5   C10    0.00   0.0  0
 1P7  CONST_03  C4   C3   C2   C11    0.00   0.0  0
 1P7  CONST_04  C4   C5   C10  C11    0.00   0.0  0
 1P7  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 1P7  CONST_06  C5   C10  C11  C2     0.00   0.0  0
 1P7  CONST_07  C10  C8   N7   C6     0.00   0.0  0
 1P7  CONST_08  CL1  C2   C11  C10  180.00   0.0  0
 1P7  CONST_09  C4   C3   C2   CL1  180.00   0.0  0
 1P7  CONST_10  C6   N7   C8   O9   180.00   0.0  0
 1P7  CONST_11  H2   C11  C10  C8     0.00   0.0  0
 1P7  CONST_12  H3   C4   C5   C6     0.00   0.0  0
 1P7  CONST_13  H4   C3   C2   C11  180.00   0.0  0
 1P7  CONST_14  H5   N7   C8   C10  180.00   0.0  0
 1P7  Var_01    H1   C6   N7   C8   119.60  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
 1P7  plan-1  O9   0.020
 1P7  plan-1  C8   0.020
 1P7  plan-1  N7   0.020
 1P7  plan-1  C6   0.020
 1P7  plan-1  C10  0.020
 1P7  plan-1  C11  0.020
 1P7  plan-1  C2   0.020
 1P7  plan-1  CL1  0.020
 1P7  plan-1  C5   0.020
 1P7  plan-1  C4   0.020
 1P7  plan-1  C3   0.020
 1P7  plan-1  H2   0.020
 1P7  plan-1  H3   0.020
 1P7  plan-1  H4   0.020
 1P7  plan-1  H5   0.020

