# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 06:03:29 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  28  19  .  2021-08-05  2021-08-05  
;
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  -0.236  6.2512  47.6858  23.9970
 4HG  C2    C  CR16  0  -0.224  5.5106  48.8518  24.2567
 4HG  C3    C  CR6   0  -0.318  4.3343  48.7709  24.9517
 4HG  C4    C  CR16  0  -0.313  5.8117  46.4660  24.4282
 4HG  C5    C  CR66  0   0.134  4.5993  46.3606  25.1434
 4HG  C6    C  CR66  0   0.107  3.8435  47.5276  25.4178
 4HG  C7    C  CR16  0  -0.141  2.6430  47.3617  26.1539
 4HG  N1    N  N     0  -0.386  2.2226  46.2138  26.5826
 4HG  C8    C  CR6   0  -0.043  2.9137  45.0833  26.3318
 4HG  C9    C  CR6   0   0.336  4.0938  45.1125  25.6151
 4HG  I1    I  I     0   0.092  3.2896  50.5650  25.3024
 4HG  O1    O  OH1   0  -0.627  4.7537  43.9698  25.3938
 4HG  C10   C  C     0   0.558  2.2671  43.8600  26.9259
 4HG  C11   C  CH2   0  -0.371  2.0768  41.4561  27.0195
 4HG  C12   C  C     0   0.519  2.7038  40.2460  26.3767
 4HG  O2    O  OH1   0  -0.585  2.1788  39.1315  26.8550
 4HG  O3    O  O     0  -0.486  1.3924  43.9845  27.7697
 4HG  O4    O  O     0  -0.433  3.5684  40.2862  25.5387
 4HG  N2    N  NH1   0  -0.677  2.6602  42.6548  26.4885
 4HG  H1    H  HCR6  0   0.287  7.1806  47.7651  23.4502
 4HG  H2    H  HCR6  0   0.293  5.8879  49.8014  23.9035
 4HG  H4    H  HCR6  0   0.264  6.4257  45.6024  24.2073
 4HG  H7    H  HCR6  0   0.266  2.0233  48.2193  26.3882
 4HG  HO1   H  HOH1  0   0.500  5.5022  44.0718  24.7962
 4HG  H111  H  HCH2  0   0.290  0.9965  41.4213  26.8471
 4HG  H112  H  HCH2  0   0.290  2.2165  41.3856  28.1029
 4HG  HO2   H  HOH1  0   0.490  2.5911  38.3582  26.4412
 4HG  HN2   H  HNH1  0   0.415  3.3895  42.5644  25.7988

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  1.369  0.020  1.369
 4HG  C2   H2    single    0.930  0.020  1.080
 4HG  C3   C6    aromatic  1.416  0.020  1.416
 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  1.417  0.020  1.417
 4HG  C5   C9    aromatic  1.427  0.020  1.427
 4HG  C6   C7    aromatic  1.418  0.020  1.418
 4HG  C7   N1    aromatic  1.295  0.020  1.295
 4HG  C7   H7    single    0.930  0.020  1.080
 4HG  N1   C8    aromatic  1.348  0.020  1.348
 4HG  C8   C9    aromatic  1.381  0.020  1.381
 4HG  C8   C10   single    1.506  0.020  1.506
 4HG  C9   O1    single    1.338  0.020  1.338
 4HG  O1   HO1   single    0.850  0.020  0.980
 4HG  C10  O3    double    1.222  0.020  1.222
 4HG  C10  N2    single    1.341  0.020  1.341
 4HG  C11  C12   single    1.507  0.020  1.507
 4HG  C11  N2    single    1.435  0.020  1.435
 4HG  C11  H111  single    0.970  0.020  1.090
 4HG  C11  H112  single    0.970  0.020  1.090
 4HG  C12  O2    single    1.322  0.020  1.322
 4HG  C12  O4    double    1.205  0.020  1.205
 4HG  O2   HO2   single    0.850  0.020  0.980
 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    120.10  3.000
 4HG  H1    C1   C2    119.05  3.000
 4HG  C4    C1   C2    120.85  3.000
 4HG  H2    C2   C3    121.18  3.000
 4HG  H2    C2   C1    118.97  3.000
 4HG  C3    C2   C1    119.84  3.000
 4HG  I1    C3   C6    121.43  3.000
 4HG  I1    C3   C2    117.43  3.000
 4HG  C6    C3   C2    121.14  3.000
 4HG  H4    C4   C5    122.07  3.000
 4HG  H4    C4   C1    117.74  3.000
 4HG  C5    C4   C1    120.19  3.000
 4HG  C9    C5   C6    117.86  3.000
 4HG  C9    C5   C4    122.49  3.000
 4HG  C6    C5   C4    119.65  3.000
 4HG  C7    C6   C5    117.11  3.000
 4HG  C7    C6   C3    124.56  3.000
 4HG  C5    C6   C3    118.33  3.000
 4HG  H7    C7   N1    116.38  3.000
 4HG  H7    C7   C6    120.24  3.000
 4HG  N1    C7   C6    123.38  3.000
 4HG  C8    N1   C7    121.00  3.000
 4HG  C10   C8   C9    126.08  3.000
 4HG  C10   C8   N1    112.80  3.000
 4HG  C9    C8   N1    121.11  3.000
 4HG  O1    C9   C8    119.29  3.000
 4HG  O1    C9   C5    121.17  3.000
 4HG  C8    C9   C5    119.52  3.000
 4HG  HO1   O1   C9    113.30  3.000
 4HG  N2    C10  O3    121.78  3.000
 4HG  N2    C10  C8    118.39  3.000
 4HG  O3    C10  C8    119.81  3.000
 4HG  H112  C11  H111  106.25  3.000
 4HG  H112  C11  N2    111.60  3.000
 4HG  H111  C11  N2    111.69  3.000
 4HG  H112  C11  C12   108.50  3.000
 4HG  H111  C11  C12   108.54  3.000
 4HG  N2    C11  C12   110.11  3.000
 4HG  O4    C12  O2    124.40  3.000
 4HG  O4    C12  C11   124.65  3.000
 4HG  O2    C12  C11   110.95  3.000
 4HG  HO2   O2   C12   110.45  3.000
 4HG  HN2   N2   C11   118.19  3.000
 4HG  HN2   N2   C10   121.07  3.000
 4HG  C11   N2   C10   120.72  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  CONST_34  HO2  O2   C12  C11   180.00   0.0  0
 4HG  Var_01    O3   C10  C8   N1    -14.76  30.0  2
 4HG  Var_02    C12  C11  N2   C10  -179.24  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
 4HG  plan-3  HO2  0.020

