# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 01:02:56 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Cc2ccccc12)N3CCCC3
#
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
 2GQ  2GQ  3-(pyrrolidin-1-yl)isoquinolin-1(2H)-one  ligand  30  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2GQ
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
 2GQ  O    O  O     0  -0.483   1.3208  -2.7423  -0.1517
 2GQ  C8   C  CR6   0   0.501   0.9836  -1.5663  -0.0845
 2GQ  C3   C  CR66  0  -0.181   1.8976  -0.4383  -0.0131
 2GQ  C2   C  CR16  0  -0.269   3.2804  -0.6647  -0.0244
 2GQ  C1   C  CR16  0  -0.284   4.1614   0.3887   0.0452
 2GQ  N    N  NR16  0  -0.762  -0.3517  -1.2376  -0.0759
 2GQ  C7   C  CR6   0   0.706  -0.8788   0.0298   0.0013
 2GQ  C6   C  CR16  0  -0.587  -0.0188   1.0986   0.0779
 2GQ  C4   C  CR66  0   0.289   1.3813   0.8725   0.0671
 2GQ  C5   C  CR16  0  -0.343   2.3076   1.9369   0.1403
 2GQ  C    C  CR16  0  -0.234   3.6601   1.6970   0.1295
 2GQ  N1   N  NT    0  -0.521  -2.2199   0.1288  -0.0087
 2GQ  C12  C  CH2   0  -0.307  -3.1452  -0.9971   0.0123
 2GQ  C11  C  CH2   0  -0.478  -4.4941  -0.3331   0.2660
 2GQ  C10  C  CH2   0  -0.477  -4.3380   1.0401  -0.3784
 2GQ  C9   C  CH2   0  -0.270  -2.8979   1.4145  -0.0523
 2GQ  H1   H  HCR6  0   0.255   3.6484  -1.6805  -0.0895
 2GQ  H2   H  HCR6  0   0.253   5.2288   0.2147   0.0362
 2GQ  H3   H  HCR6  0   0.267  -0.3998   2.1057   0.1587
 2GQ  H5   H  HCR6  0   0.248   1.9380   2.9531   0.2059
 2GQ  H6   H  HCR6  0   0.258   4.3495   2.5299   0.1864
 2GQ  H7   H  HCH2  0   0.248  -3.1407  -1.5317  -0.9442
 2GQ  H8   H  HCH2  0   0.257  -2.8974  -1.7134   0.7998
 2GQ  H9   H  HCH2  0   0.257  -5.3172  -0.9138  -0.1475
 2GQ  H10  H  HCH2  0   0.245  -4.6615  -0.2306   1.3399
 2GQ  H11  H  HCH2  0   0.243  -4.4707   0.9686  -1.4598
 2GQ  H12  H  HCH2  0   0.256  -5.0478   1.7748  -0.0010
 2GQ  H13  H  HCH2  0   0.238  -2.8248   1.9293   0.9120
 2GQ  H14  H  HCH2  0   0.249  -2.4532   2.0641  -0.8090
 2GQ  H15  H  HNR6  0   0.428  -0.9809  -2.0256  -0.1491

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
 2GQ  C10  C9   single    1.523  0.020  1.523
 2GQ  C10  C11  single    1.525  0.020  1.525
 2GQ  C9   N1   single    1.454  0.020  1.454
 2GQ  C11  C12  single    1.525  0.020  1.525
 2GQ  N1   C12  single    1.457  0.020  1.457
 2GQ  N1   C7   single    1.345  0.020  1.345
 2GQ  N    C7   single    1.375  0.020  1.375
 2GQ  N    C8   single    1.375  0.020  1.375
 2GQ  C7   C6   double    1.374  0.020  1.374
 2GQ  O    C8   double    1.225  0.020  1.225
 2GQ  C8   C3   single    1.454  0.020  1.454
 2GQ  C6   C4   single    1.418  0.020  1.418
 2GQ  C3   C4   aromatic  1.411  0.020  1.411
 2GQ  C3   C2   aromatic  1.401  0.020  1.401
 2GQ  C4   C5   aromatic  1.413  0.020  1.413
 2GQ  C2   C1   aromatic  1.375  0.020  1.375
 2GQ  C5   C    aromatic  1.374  0.020  1.374
 2GQ  C1   C    aromatic  1.404  0.020  1.404
 2GQ  C2   H1   single    0.930  0.020  1.080
 2GQ  C1   H2   single    0.930  0.020  1.080
 2GQ  C6   H3   single    0.930  0.020  1.080
 2GQ  C5   H5   single    0.930  0.020  1.080
 2GQ  C    H6   single    0.930  0.020  1.080
 2GQ  C12  H7   single    0.970  0.020  1.090
 2GQ  C12  H8   single    0.970  0.020  1.090
 2GQ  C11  H9   single    0.970  0.020  1.090
 2GQ  C11  H10  single    0.970  0.020  1.090
 2GQ  C10  H11  single    0.970  0.020  1.090
 2GQ  C10  H12  single    0.970  0.020  1.090
 2GQ  C9   H13  single    0.970  0.020  1.090
 2GQ  C9   H14  single    0.970  0.020  1.090
 2GQ  N    H15  single    0.860  0.020  1.020

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
 2GQ  N    C8   C3   115.14  3.000
 2GQ  C3   C8   O    125.06  3.000
 2GQ  N    C8   O    119.80  3.000
 2GQ  C4   C3   C2   120.77  3.000
 2GQ  C2   C3   C8   119.65  3.000
 2GQ  C4   C3   C8   119.58  3.000
 2GQ  H1   C2   C1   120.28  3.000
 2GQ  H1   C2   C3   119.19  3.000
 2GQ  C1   C2   C3   120.54  3.000
 2GQ  H2   C1   C    120.20  3.000
 2GQ  H2   C1   C2   120.57  3.000
 2GQ  C    C1   C2   119.23  3.000
 2GQ  H15  N    C7   118.94  3.000
 2GQ  H15  N    C8   114.68  3.000
 2GQ  C7   N    C8   126.37  3.000
 2GQ  N1   C7   C6   124.57  3.000
 2GQ  C6   C7   N    118.70  3.000
 2GQ  N1   C7   N    116.73  3.000
 2GQ  H3   C6   C4   119.84  3.000
 2GQ  H3   C6   C7   120.59  3.000
 2GQ  C4   C6   C7   119.57  3.000
 2GQ  C5   C4   C6   121.78  3.000
 2GQ  C5   C4   C3   117.58  3.000
 2GQ  C6   C4   C3   120.65  3.000
 2GQ  H5   C5   C    120.01  3.000
 2GQ  H5   C5   C4   119.09  3.000
 2GQ  C    C5   C4   120.89  3.000
 2GQ  H6   C    C5   119.48  3.000
 2GQ  H6   C    C1   119.52  3.000
 2GQ  C5   C    C1   120.99  3.000
 2GQ  C9   N1   C12  112.80  3.000
 2GQ  C12  N1   C7   125.18  3.000
 2GQ  C9   N1   C7   122.02  3.000
 2GQ  H8   C12  H7   107.95  3.000
 2GQ  H8   C12  C11  111.47  3.000
 2GQ  H7   C12  C11  111.19  3.000
 2GQ  H8   C12  N1   111.88  3.000
 2GQ  H7   C12  N1   111.21  3.000
 2GQ  C11  C12  N1   103.16  3.000
 2GQ  H10  C11  H9   107.92  3.000
 2GQ  H10  C11  C10  110.29  3.000
 2GQ  H9   C11  C10  113.40  3.000
 2GQ  H10  C11  C12  109.90  3.000
 2GQ  H9   C11  C12  111.92  3.000
 2GQ  C10  C11  C12  103.37  3.000
 2GQ  H12  C10  H11  107.95  3.000
 2GQ  H12  C10  C9   112.10  3.000
 2GQ  H11  C10  C9   110.06  3.000
 2GQ  H12  C10  C11  113.22  3.000
 2GQ  H11  C10  C11  110.31  3.000
 2GQ  C9   C10  C11  103.16  3.000
 2GQ  H14  C9   H13  107.66  3.000
 2GQ  H14  C9   C10  112.51  3.000
 2GQ  H13  C9   C10  111.53  3.000
 2GQ  H14  C9   N1   110.91  3.000
 2GQ  H13  C9   N1   110.98  3.000
 2GQ  C10  C9   N1   103.29  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
 2GQ  CONST_01  C    C5   C4   C3     0.00   0.0  0
 2GQ  CONST_02  C    C1   C2   C3     0.00   0.0  0
 2GQ  CONST_03  C5   C4   C3   C2     0.00   0.0  0
 2GQ  CONST_04  C5   C    C1   C2     0.00   0.0  0
 2GQ  CONST_05  C4   C3   C2   C1     0.00   0.0  0
 2GQ  CONST_06  C4   C5   C    C1     0.00   0.0  0
 2GQ  CONST_07  N1   C7   N    C8   180.00   0.0  0
 2GQ  CONST_08  C6   C7   N    C8     0.00   0.0  0
 2GQ  CONST_09  C7   N    C8   C3     0.00   0.0  0
 2GQ  CONST_10  C9   N1   C7   N    180.00   0.0  0
 2GQ  CONST_11  C12  N1   C7   N      0.00   0.0  0
 2GQ  CONST_12  C9   N1   C7   C6     0.00   0.0  0
 2GQ  CONST_13  C12  N1   C7   C6   180.00   0.0  0
 2GQ  CONST_14  C7   N    C8   O    180.00   0.0  0
 2GQ  CONST_15  H1   C2   C3   C8     0.00   0.0  0
 2GQ  CONST_16  H5   C5   C4   C3   180.00   0.0  0
 2GQ  CONST_17  H2   C1   C2   C3   180.00   0.0  0
 2GQ  CONST_18  H6   C    C1   C2   180.00   0.0  0
 2GQ  CONST_19  H15  N    C8   C3   180.00   0.0  0
 2GQ  Var_01    C10  C9   N1   C7   167.13  30.0  1
 2GQ  Var_02    C11  C12  N1   C7   169.25  30.0  1
 2GQ  Var_03    C11  C10  C9   N1    30.86  30.0  1
 2GQ  Var_04    C10  C11  C12  N1    30.13  30.0  1
 2GQ  Var_05    C9   C10  C11  C12  -38.02  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
 2GQ  plan-1  O    0.020
 2GQ  plan-1  C8   0.020
 2GQ  plan-1  C3   0.020
 2GQ  plan-1  C2   0.020
 2GQ  plan-1  C1   0.020
 2GQ  plan-1  N    0.020
 2GQ  plan-1  C7   0.020
 2GQ  plan-1  C6   0.020
 2GQ  plan-1  C4   0.020
 2GQ  plan-1  C5   0.020
 2GQ  plan-1  C    0.020
 2GQ  plan-1  N1   0.020
 2GQ  plan-1  C12  0.020
 2GQ  plan-1  C9   0.020
 2GQ  plan-1  H1   0.020
 2GQ  plan-1  H2   0.020
 2GQ  plan-1  H3   0.020
 2GQ  plan-1  H5   0.020
 2GQ  plan-1  H6   0.020
 2GQ  plan-1  H15  0.020

