# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:47:20 2022
#   Inital geometry file: a 63 line input string
#   Ligand name: methyl isoquinoline-5-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)c1cccc2cnccc12
#
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
 OGB  OGB  'methyl isoquinoline-5-carboxylate'  ligand  23  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OGB
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
 OGB  N    N  N     0  -0.400  17.0513  -27.0898  -15.1369
 OGB  C    C  CH3   0  -0.424  13.0528  -28.8501  -19.9125
 OGB  O    O  O2    0  -0.449  13.6899  -27.9064  -19.0492
 OGB  C1   C  C     0   0.529  14.2342  -26.8379  -19.6054
 OGB  C10  C  CR66  0   0.243  15.5856  -26.3882  -17.4556
 OGB  C2   C  CR6   0  -0.064  14.8837  -25.9379  -18.6119
 OGB  C3   C  CR16  0  -0.264  14.7770  -24.5888  -18.8577
 OGB  C4   C  CR16  0  -0.249  15.2976  -23.6294  -17.9726
 OGB  C5   C  CR16  0  -0.289  15.9518  -24.0340  -16.8440
 OGB  C6   C  CR66  0  -0.012  16.1162  -25.4094  -16.5778
 OGB  C7   C  CR16  0  -0.082  16.8290  -25.8405  -15.4338
 OGB  C8   C  CR16  0  -0.075  16.5704  -28.0211  -15.9891
 OGB  C9   C  CR16  0  -0.401  15.8563  -27.7363  -17.1192
 OGB  O1   O  O     0  -0.433  14.1716  -26.5892  -20.7837
 OGB  H1   H  HCH3  0   0.254  12.7016  -29.6501  -19.2680
 OGB  H2   H  HCH3  0   0.243  12.2051  -28.4025  -20.4301
 OGB  H3   H  HCH3  0   0.243  13.7511  -29.2536  -20.6450
 OGB  H4   H  HCR6  0   0.277  14.2599  -24.2496  -19.7457
 OGB  H5   H  HCR6  0   0.272  15.1730  -22.5782  -18.1928
 OGB  H6   H  HCR6  0   0.271  16.3583  -23.3100  -16.1483
 OGB  H7   H  HCR6  0   0.271  17.2239  -25.0878  -14.7566
 OGB  H8   H  HCR6  0   0.267  16.7815  -29.0523  -15.7323
 OGB  H9   H  HCR6  0   0.270  15.5214  -28.5535  -17.7378

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
 OGB  O1   C1   double    1.206  0.020  1.206
 OGB  C    O    single    1.429  0.020  1.429
 OGB  C1   O    single    1.322  0.020  1.322
 OGB  C1   C2   single    1.490  0.020  1.490
 OGB  C3   C2   aromatic  1.375  0.020  1.375
 OGB  C3   C4   aromatic  1.405  0.020  1.405
 OGB  C2   C10  aromatic  1.426  0.020  1.426
 OGB  C4   C5   aromatic  1.366  0.020  1.366
 OGB  C10  C9   aromatic  1.416  0.020  1.416
 OGB  C10  C6   aromatic  1.418  0.020  1.418
 OGB  C9   C8   aromatic  1.367  0.020  1.367
 OGB  C5   C6   aromatic  1.410  0.020  1.410
 OGB  C6   C7   aromatic  1.415  0.020  1.415
 OGB  C8   N    aromatic  1.351  0.020  1.351
 OGB  C7   N    aromatic  1.303  0.020  1.303
 OGB  C    H1   single    0.970  0.020  1.090
 OGB  C    H2   single    0.970  0.020  1.090
 OGB  C    H3   single    0.970  0.020  1.090
 OGB  C3   H4   single    0.930  0.020  1.080
 OGB  C4   H5   single    0.930  0.020  1.080
 OGB  C5   H6   single    0.930  0.020  1.080
 OGB  C7   H7   single    0.930  0.020  1.080
 OGB  C8   H8   single    0.930  0.020  1.080
 OGB  C9   H9   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
 OGB  C8   N    C7   117.16  3.000
 OGB  H3   C    H2   109.36  3.000
 OGB  H3   C    H1   109.49  3.000
 OGB  H2   C    H1   109.46  3.000
 OGB  H3   C    O    111.41  3.000
 OGB  H2   C    O    111.26  3.000
 OGB  H1   C    O    105.80  3.000
 OGB  C1   O    C    117.60  3.000
 OGB  O1   C1   C2   123.35  3.000
 OGB  C2   C1   O    112.79  3.000
 OGB  O1   C1   O    123.81  3.000
 OGB  C9   C10  C6   116.03  3.000
 OGB  C6   C10  C2   117.92  3.000
 OGB  C9   C10  C2   126.00  3.000
 OGB  C3   C2   C10  119.54  3.000
 OGB  C10  C2   C1   124.38  3.000
 OGB  C3   C2   C1   116.08  3.000
 OGB  H4   C3   C4   118.67  3.000
 OGB  H4   C3   C2   119.42  3.000
 OGB  C4   C3   C2   121.89  3.000
 OGB  H5   C4   C5   120.76  3.000
 OGB  H5   C4   C3   119.52  3.000
 OGB  C5   C4   C3   119.71  3.000
 OGB  H6   C5   C6   119.13  3.000
 OGB  H6   C5   C4   120.82  3.000
 OGB  C6   C5   C4   120.04  3.000
 OGB  C7   C6   C5   120.55  3.000
 OGB  C7   C6   C10  118.60  3.000
 OGB  C5   C6   C10  120.85  3.000
 OGB  H7   C7   C6   118.41  3.000
 OGB  H7   C7   N    117.39  3.000
 OGB  C6   C7   N    124.20  3.000
 OGB  H8   C8   C9   119.74  3.000
 OGB  H8   C8   N    115.93  3.000
 OGB  C9   C8   N    124.33  3.000
 OGB  H9   C9   C8   118.61  3.000
 OGB  H9   C9   C10  121.73  3.000
 OGB  C8   C9   C10  119.66  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
 OGB  CONST_01  C10  C9   C8   N       0.00   0.0  0
 OGB  CONST_02  C10  C6   C7   N       0.00   0.0  0
 OGB  CONST_03  C5   C6   C7   N     180.00   0.0  0
 OGB  CONST_04  C4   C3   C2   C10     0.00   0.0  0
 OGB  CONST_05  C4   C5   C6   C10     0.00   0.0  0
 OGB  CONST_06  C5   C4   C3   C2      0.00   0.0  0
 OGB  CONST_07  C8   C9   C10  C2    180.00   0.0  0
 OGB  CONST_08  C5   C6   C10  C2      0.00   0.0  0
 OGB  CONST_09  C7   C6   C10  C2    180.00   0.0  0
 OGB  CONST_10  C9   C10  C2   C3    180.00   0.0  0
 OGB  CONST_11  C6   C10  C2   C3      0.00   0.0  0
 OGB  CONST_12  C6   C5   C4   C3      0.00   0.0  0
 OGB  CONST_13  C7   C6   C5   C4    180.00   0.0  0
 OGB  CONST_14  C9   C10  C6   C5    180.00   0.0  0
 OGB  CONST_15  C8   C9   C10  C6      0.00   0.0  0
 OGB  CONST_16  C8   N    C7   C6      0.00   0.0  0
 OGB  CONST_17  C9   C10  C6   C7      0.00   0.0  0
 OGB  CONST_18  C9   C8   N    C7      0.00   0.0  0
 OGB  CONST_19  C4   C3   C2   C1    180.00   0.0  0
 OGB  CONST_20  C9   C10  C2   C1      0.00   0.0  0
 OGB  CONST_21  C6   C10  C2   C1    180.00   0.0  0
 OGB  CONST_22  H9   C9   C8   N     180.00   0.0  0
 OGB  CONST_23  H4   C3   C2   C10   180.00   0.0  0
 OGB  CONST_24  H8   C8   C9   C10   180.00   0.0  0
 OGB  CONST_25  H6   C5   C6   C10   180.00   0.0  0
 OGB  CONST_26  H7   C7   C6   C10   180.00   0.0  0
 OGB  CONST_27  H5   C4   C3   C2    180.00   0.0  0
 OGB  Var_01    C3   C2   C1   O    -143.52  30.0  2
 OGB  Var_02    C2   C1   O    C    -179.20  30.0  2
 OGB  Var_03    H1   C    O    C1    178.58  30.0  3

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
 OGB  plan-1  N    0.020
 OGB  plan-1  C1   0.020
 OGB  plan-1  C10  0.020
 OGB  plan-1  C2   0.020
 OGB  plan-1  C3   0.020
 OGB  plan-1  C4   0.020
 OGB  plan-1  C5   0.020
 OGB  plan-1  C6   0.020
 OGB  plan-1  C7   0.020
 OGB  plan-1  C8   0.020
 OGB  plan-1  C9   0.020
 OGB  plan-1  H4   0.020
 OGB  plan-1  H5   0.020
 OGB  plan-1  H6   0.020
 OGB  plan-1  H7   0.020
 OGB  plan-1  H8   0.020
 OGB  plan-1  H9   0.020
 OGB  plan-2  O    0.020
 OGB  plan-2  C1   0.020
 OGB  plan-2  C2   0.020
 OGB  plan-2  O1   0.020

