# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:40:30 2020
#   Inital geometry file: a 76 line input string
#   Ligand name: N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC(=O)c1ncc2c(I)cccc2c1O
#
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
 4HG  4HG  N-[(4-hydroxy-8-iodoisoquinolin-3-yl)carbonyl]glycine  ligand  27  19  .  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_4HG
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
 4HG  C1    C  CR16   0  -0.237  6.3128  47.6861  24.0897
 4HG  C2    C  CR16   0  -0.225  5.4688  48.8083  24.1689
 4HG  C3    C  CR6    0  -0.317  4.2546  48.7041  24.7905
 4HG  C4    C  CR16   0  -0.314  5.9320  46.4850  24.6174
 4HG  C5    C  CR6    0   0.127  4.6765  46.3527  25.2498
 4HG  C6    C  CR6    0   0.105  3.8211  47.4797  25.3558
 4HG  C7    C  C1     0  -0.143  2.5928  47.2999  26.0385
 4HG  N1    N  N      0  -0.390  2.2255  46.1693  26.5605
 4HG  C8    C  C      0  -0.034  3.0041  45.0763  26.4433
 4HG  C9    C  C      0   0.306  4.2231  45.1190  25.8013
 4HG  I1    I  I      0   0.088  3.0577  50.4353  24.8723
 4HG  O1    O  OH1    0  -0.612  4.9649  44.0057  25.7465
 4HG  C10   C  C      0   0.524  2.4364  43.8611  27.1282
 4HG  C11   C  CH2    0  -0.413  2.0736  41.4473  27.0251
 4HG  C12   C  C      0   0.398  2.3968  40.2845  26.0648
 4HG  O2    O  OC    -1  -0.610  2.0015  39.1662  26.4356
 4HG  O3    O  O      0  -0.500  1.8436  43.9914  28.1925
 4HG  O4    O  O      0  -0.597  3.0169  40.5656  25.0211
 4HG  N2    N  NH1    0  -0.628  2.5720  42.6934  26.5031
 4HG  H1    H  HCR6   0   0.285  7.2742  47.7857  23.6047
 4HG  H2    H  HCR6   0   0.292  5.7985  49.7433  23.7377
 4HG  H4    H  HCR6   0   0.263  6.6221  45.6550  24.5397
 4HG  H7    H  H      0   0.265  1.9052  48.1292  26.1552
 4HG  HO1   H  HOH1   0   0.491  5.7053  44.0839  25.1359
 4HG  H111  H  HCH2   0   0.242  0.9908  41.4939  27.1759
 4HG  H112  H  HCH2   0   0.242  2.5115  41.2302  28.0045
 4HG  HN2   H  HNH1   0   0.393  3.0637  42.6115  25.6243

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
 4HG  C1   C2    aromatic  1.406  0.020  1.406
 4HG  C1   C4    aromatic  1.366  0.020  1.366
 4HG  C1   H1    single    0.930  0.020  1.080
 4HG  C2   C3    aromatic  1.368  0.020  1.368
 4HG  C2   H2    single    0.930  0.020  1.080
 4HG  C3   C6    aromatic  1.417  0.020  1.417
 4HG  C3   I1    single    2.106  0.020  2.106
 4HG  C4   C5    aromatic  1.412  0.020  1.412
 4HG  C4   H4    single    0.930  0.020  1.080
 4HG  C5   C6    aromatic  1.419  0.020  1.419
 4HG  C5   C9    aromatic  1.425  0.020  1.425
 4HG  C6   C7    aromatic  1.417  0.020  1.417
 4HG  C7   N1    aromatic  1.298  0.020  1.298
 4HG  C7   H7    single    0.930  0.020  1.080
 4HG  N1   C8    aromatic  1.347  0.020  1.347
 4HG  C8   C9    aromatic  1.378  0.020  1.378
 4HG  C8   C10   single    1.506  0.020  1.506
 4HG  C9   O1    single    1.339  0.020  1.339
 4HG  O1   HO1   single    0.850  0.020  0.980
 4HG  C10  O3    double    1.225  0.020  1.225
 4HG  C10  N2    single    1.331  0.020  1.331
 4HG  C11  C12   single    1.542  0.020  1.542
 4HG  C11  N2    single    1.440  0.020  1.440
 4HG  C11  H111  single    0.970  0.020  1.090
 4HG  C11  H112  single    0.970  0.020  1.090
 4HG  C12  O2    deloc     1.243  0.020  1.243
 4HG  C12  O4    deloc     1.246  0.020  1.246
 4HG  N2   HN2   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
 4HG  H1    C1   C4    120.13  3.000
 4HG  H1    C1   C2    119.03  3.000
 4HG  C4    C1   C2    120.83  3.000
 4HG  H2    C2   C3    121.18  3.000
 4HG  H2    C2   C1    118.99  3.000
 4HG  C3    C2   C1    119.83  3.000
 4HG  I1    C3   C6    121.40  3.000
 4HG  I1    C3   C2    117.35  3.000
 4HG  C6    C3   C2    121.25  3.000
 4HG  H4    C4   C5    121.82  3.000
 4HG  H4    C4   C1    117.96  3.000
 4HG  C5    C4   C1    120.22  3.000
 4HG  C9    C5   C6    117.82  3.000
 4HG  C9    C5   C4    122.50  3.000
 4HG  C6    C5   C4    119.68  3.000
 4HG  C7    C6   C5    117.25  3.000
 4HG  C7    C6   C3    124.56  3.000
 4HG  C5    C6   C3    118.18  3.000
 4HG  H7    C7   N1    116.34  3.000
 4HG  H7    C7   C6    120.33  3.000
 4HG  N1    C7   C6    123.34  3.000
 4HG  C8    N1   C7    120.54  3.000
 4HG  C10   C8   C9    124.76  3.000
 4HG  C10   C8   N1    113.41  3.000
 4HG  C9    C8   N1    121.77  3.000
 4HG  O1    C9   C8    118.90  3.000
 4HG  O1    C9   C5    121.84  3.000
 4HG  C8    C9   C5    119.23  3.000
 4HG  HO1   O1   C9    112.61  3.000
 4HG  N2    C10  O3    123.40  3.000
 4HG  N2    C10  C8    117.11  3.000
 4HG  O3    C10  C8    119.45  3.000
 4HG  H112  C11  H111  106.31  3.000
 4HG  H112  C11  N2    110.95  3.000
 4HG  H111  C11  N2    110.83  3.000
 4HG  H112  C11  C12   108.89  3.000
 4HG  H111  C11  C12   108.98  3.000
 4HG  N2    C11  C12   110.74  3.000
 4HG  O4    C12  O2    127.68  3.000
 4HG  O4    C12  C11   117.11  3.000
 4HG  O2    C12  C11   115.22  3.000
 4HG  HN2   N2   C11   114.43  3.000
 4HG  HN2   N2   C10   121.94  3.000
 4HG  C11   N2   C10   123.61  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
 4HG  CONST_01  C6   C3   C2   C1      0.00   0.0  0
 4HG  CONST_02  C6   C5   C4   C1      0.00   0.0  0
 4HG  CONST_03  C9   C5   C4   C1    180.00   0.0  0
 4HG  CONST_04  C5   C4   C1   C2      0.00   0.0  0
 4HG  CONST_05  C5   C6   C3   C2      0.00   0.0  0
 4HG  CONST_06  C7   C6   C3   C2    180.00   0.0  0
 4HG  CONST_07  C4   C1   C2   C3      0.00   0.0  0
 4HG  CONST_08  C4   C5   C6   C3      0.00   0.0  0
 4HG  CONST_09  C9   C5   C6   C3    180.00   0.0  0
 4HG  CONST_10  N1   C7   C6   C3    180.00   0.0  0
 4HG  CONST_11  C7   C6   C5   C4    180.00   0.0  0
 4HG  CONST_12  C8   C9   C5   C4    180.00   0.0  0
 4HG  CONST_13  N1   C7   C6   C5      0.00   0.0  0
 4HG  CONST_14  N1   C8   C9   C5      0.00   0.0  0
 4HG  CONST_15  C8   C9   C5   C6      0.00   0.0  0
 4HG  CONST_16  C8   N1   C7   C6      0.00   0.0  0
 4HG  CONST_17  C9   C5   C6   C7      0.00   0.0  0
 4HG  CONST_18  C9   C8   N1   C7      0.00   0.0  0
 4HG  CONST_19  I1   C3   C2   C1    180.00   0.0  0
 4HG  CONST_20  O1   C9   C5   C4      0.00   0.0  0
 4HG  CONST_21  I1   C3   C6   C5    180.00   0.0  0
 4HG  CONST_22  C10  C8   C9   C5    180.00   0.0  0
 4HG  CONST_23  O1   C9   C5   C6    180.00   0.0  0
 4HG  CONST_24  I1   C3   C6   C7      0.00   0.0  0
 4HG  CONST_25  C10  C8   N1   C7    180.00   0.0  0
 4HG  CONST_26  O1   C9   C8   N1    180.00   0.0  0
 4HG  CONST_27  H4   C4   C1   C2    180.00   0.0  0
 4HG  CONST_28  H1   C1   C2   C3    180.00   0.0  0
 4HG  CONST_29  H7   C7   C6   C3      0.00   0.0  0
 4HG  CONST_30  H2   C2   C1   C4    180.00   0.0  0
 4HG  CONST_31  C11  N2   C10  C8    180.00   0.0  0
 4HG  CONST_32  HN2  N2   C10  C8      0.00   0.0  0
 4HG  CONST_33  O3   C10  N2   C11     0.00   0.0  0
 4HG  Var_01    O3   C10  C8   N1    -37.17  30.0  2
 4HG  Var_02    C12  C11  N2   C10  -179.81  30.0  2
 4HG  Var_03    N2   C11  C12  O2   -179.95  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
 4HG  plan-1  C1   0.020
 4HG  plan-1  C2   0.020
 4HG  plan-1  C3   0.020
 4HG  plan-1  C4   0.020
 4HG  plan-1  C5   0.020
 4HG  plan-1  C6   0.020
 4HG  plan-1  C7   0.020
 4HG  plan-1  N1   0.020
 4HG  plan-1  C8   0.020
 4HG  plan-1  C9   0.020
 4HG  plan-1  I1   0.020
 4HG  plan-1  O1   0.020
 4HG  plan-1  C10  0.020
 4HG  plan-1  H1   0.020
 4HG  plan-1  H2   0.020
 4HG  plan-1  H4   0.020
 4HG  plan-1  H7   0.020
 4HG  plan-2  C8   0.020
 4HG  plan-2  C10  0.020
 4HG  plan-2  C11  0.020
 4HG  plan-2  O3   0.020
 4HG  plan-2  N2   0.020
 4HG  plan-2  HN2  0.020
 4HG  plan-3  C11  0.020
 4HG  plan-3  C12  0.020
 4HG  plan-3  O2   0.020
 4HG  plan-3  O4   0.020

