# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 19:39:55 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: 2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)c1sc2c(n1)c(C(O)=O)c(O)c(I)c2n3cccc3
#
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
 9GH  9GH  '2-(diethylamino)-6-iodanyl-5-oxidanyl-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid'  ligand  39  24  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9GH
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
 9GH  N1   N  N      0  -0.451   2.7225  -0.8685  -0.0083
 9GH  N3   N  NT     0  -0.466   4.5175   0.6119   0.0499
 9GH  C4   C  CR6    0   0.372  -0.5732   0.6411  -0.1216
 9GH  C5   C  CR6    0  -0.461  -1.4124  -0.4622  -0.1589
 9GH  C6   C  CR6    0   0.456  -0.8907  -1.7696  -0.1422
 9GH  C7   C  CR5    0   0.339   3.2130   0.3353   0.0089
 9GH  C8   C  C      0   0.508   1.0178  -3.3954  -0.0526
 9GH  C10  C  CR15   0  -0.357  -1.8284   3.9187   0.5635
 9GH  C13  C  CH2    0  -0.316   5.4791  -0.4817   0.0944
 9GH  C15  C  CH3    0  -0.649   5.1947   2.5201   1.4795
 9GH  C1   C  CR6    0  -0.404   0.5114  -1.9773  -0.0845
 9GH  C2   C  CR56   0   0.383   1.3592  -0.8587  -0.0514
 9GH  C3   C  CR56   0  -0.331   0.7893   0.4294  -0.0697
 9GH  S    S  S2     0   0.172   2.0266   1.6480  -0.0219
 9GH  I    I  I      0   0.060  -3.4877  -0.2149  -0.2323
 9GH  O1   O  OH1    0  -0.643  -1.7110  -2.7919  -0.1787
 9GH  O2   O  OC    -1  -0.508   2.2147  -3.6421   0.0161
 9GH  O3   O  O      0  -0.644   0.1014  -4.2955  -0.0988
 9GH  N2   N  NR5    0  -0.514  -1.0678   1.9611  -0.1330
 9GH  C9   C  CR15   0  -0.070  -1.3604   2.7015   0.9799
 9GH  C11  C  CR15   0  -0.358  -1.8191   3.9122  -0.8569
 9GH  C12  C  CR15   0  -0.067  -1.3466   2.6910  -1.2561
 9GH  C14  C  CH2    0  -0.347   5.0264   1.9718   0.0711
 9GH  C16  C  CH3    0  -0.659   5.8619  -0.9778  -1.2899
 9GH  H1   H  HCR5   0   0.244  -2.1424   4.7260   1.2063
 9GH  H2   H  HCH2   0   0.252   6.3587  -0.1191   0.6286
 9GH  H3   H  HCH2   0   0.258   5.0608  -1.2952   0.6850
 9GH  H4   H  HCH3   0   0.230   4.2420   2.5613   2.0082
 9GH  H5   H  HCH3   0   0.234   5.8810   1.9028   2.0599
 9GH  H6   H  HCH3   0   0.239   5.6019   3.5304   1.4410
 9GH  H7   H  HOH1   0   0.470  -1.0234  -3.6398  -0.1513
 9GH  H9   H  HCR5   0   0.281  -1.2103   2.2980   1.9681
 9GH  H10  H  HCR5   0   0.244  -2.1234   4.7143  -1.5108
 9GH  H11  H  HCR5   0   0.280  -1.1840   2.2783  -2.2385
 9GH  H12  H  HCH2   0   0.270   5.9853   1.9687  -0.4487
 9GH  H13  H  HCH2   0   0.257   4.3746   2.6185  -0.5214
 9GH  H14  H  HCH3   0   0.236   4.9936  -1.3816  -1.8090
 9GH  H15  H  HCH3   0   0.227   6.2866  -0.1776  -1.8971
 9GH  H16  H  HCH3   0   0.234   6.6078  -1.7687  -1.2107

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
 9GH  C16  C13  single    1.519  0.020  1.519
 9GH  C13  N3   single    1.457  0.020  1.457
 9GH  C15  C14  single    1.521  0.020  1.521
 9GH  C14  N3   single    1.452  0.020  1.452
 9GH  N3   C7   single    1.334  0.020  1.334
 9GH  C7   N1   aromatic  1.300  0.020  1.300
 9GH  C7   S    aromatic  1.770  0.020  1.770
 9GH  O3   C8   deloc     1.285  0.020  1.285
 9GH  N1   C2   aromatic  1.364  0.020  1.364
 9GH  S    C3   aromatic  1.737  0.020  1.737
 9GH  C8   C1   single    1.506  0.020  1.506
 9GH  C8   O2   deloc     1.224  0.020  1.224
 9GH  C2   C1   aromatic  1.404  0.020  1.404
 9GH  C2   C3   aromatic  1.409  0.020  1.409
 9GH  C1   C6   aromatic  1.419  0.020  1.419
 9GH  C3   C4   aromatic  1.380  0.020  1.380
 9GH  C6   O1   single    1.311  0.020  1.311
 9GH  C6   C5   aromatic  1.408  0.020  1.408
 9GH  C4   C5   aromatic  1.387  0.020  1.387
 9GH  C4   N2   single    1.410  0.020  1.410
 9GH  C5   I    single    2.091  0.020  2.091
 9GH  N2   C9   aromatic  1.368  0.020  1.368
 9GH  N2   C12  aromatic  1.368  0.020  1.368
 9GH  C9   C10  aromatic  1.369  0.020  1.369
 9GH  C12  C11  aromatic  1.369  0.020  1.369
 9GH  C10  C11  aromatic  1.421  0.020  1.421
 9GH  C10  H1   single    0.930  0.020  1.080
 9GH  C13  H2   single    0.970  0.020  1.090
 9GH  C13  H3   single    0.970  0.020  1.090
 9GH  C15  H4   single    0.970  0.020  1.090
 9GH  C15  H5   single    0.970  0.020  1.090
 9GH  C15  H6   single    0.970  0.020  1.090
 9GH  O1   H7   single    0.850  0.020  0.980
 9GH  C9   H9   single    0.930  0.020  1.080
 9GH  C11  H10  single    0.930  0.020  1.080
 9GH  C12  H11  single    0.930  0.020  1.080
 9GH  C14  H12  single    0.970  0.020  1.090
 9GH  C14  H13  single    0.970  0.020  1.090
 9GH  C16  H14  single    0.970  0.020  1.090
 9GH  C16  H15  single    0.970  0.020  1.090
 9GH  C16  H16  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
 9GH  C2   N1   C7   111.77  3.000
 9GH  C14  N3   C13  118.11  3.000
 9GH  C14  N3   C7   122.50  3.000
 9GH  C13  N3   C7   119.38  3.000
 9GH  N2   C4   C3   119.37  3.000
 9GH  N2   C4   C5   122.17  3.000
 9GH  C3   C4   C5   118.46  3.000
 9GH  I    C5   C6   118.56  3.000
 9GH  I    C5   C4   120.50  3.000
 9GH  C6   C5   C4   120.95  3.000
 9GH  O1   C6   C1   120.35  3.000
 9GH  O1   C6   C5   119.46  3.000
 9GH  C1   C6   C5   120.19  3.000
 9GH  S    C7   N3   120.15  3.000
 9GH  S    C7   N1   115.71  3.000
 9GH  N3   C7   N1   124.15  3.000
 9GH  O3   C8   O2   123.92  3.000
 9GH  O2   C8   C1   121.32  3.000
 9GH  O3   C8   C1   114.76  3.000
 9GH  H1   C10  C11  126.96  3.000
 9GH  H1   C10  C9   125.71  3.000
 9GH  C11  C10  C9   107.33  3.000
 9GH  H3   C13  H2   107.00  3.000
 9GH  H3   C13  C16  110.30  3.000
 9GH  H2   C13  C16  110.58  3.000
 9GH  H3   C13  N3   108.89  3.000
 9GH  H2   C13  N3   107.31  3.000
 9GH  C16  C13  N3   112.55  3.000
 9GH  H6   C15  H5   107.96  3.000
 9GH  H6   C15  H4   107.97  3.000
 9GH  H5   C15  H4   108.26  3.000
 9GH  H6   C15  C14  110.05  3.000
 9GH  H5   C15  C14  111.01  3.000
 9GH  H4   C15  C14  111.47  3.000
 9GH  C2   C1   C8   123.13  3.000
 9GH  C2   C1   C6   118.76  3.000
 9GH  C8   C1   C6   118.11  3.000
 9GH  C3   C2   C1   118.94  3.000
 9GH  C3   C2   N1   114.29  3.000
 9GH  C1   C2   N1   126.77  3.000
 9GH  S    C3   C2   110.66  3.000
 9GH  C2   C3   C4   122.71  3.000
 9GH  S    C3   C4   126.63  3.000
 9GH  C3   S    C7    87.57  3.000
 9GH  H7   O1   C6   102.16  3.000
 9GH  C12  N2   C9   109.59  3.000
 9GH  C12  N2   C4   125.29  3.000
 9GH  C9   N2   C4   125.11  3.000
 9GH  H9   C9   N2   120.88  3.000
 9GH  H9   C9   C10  131.25  3.000
 9GH  N2   C9   C10  107.87  3.000
 9GH  H10  C11  C12  125.73  3.000
 9GH  H10  C11  C10  126.93  3.000
 9GH  C12  C11  C10  107.33  3.000
 9GH  H11  C12  C11  131.25  3.000
 9GH  H11  C12  N2   120.88  3.000
 9GH  C11  C12  N2   107.87  3.000
 9GH  H13  C14  H12  105.53  3.000
 9GH  H13  C14  C15  110.78  3.000
 9GH  H12  C14  C15  110.18  3.000
 9GH  H13  C14  N3   109.71  3.000
 9GH  H12  C14  N3   107.37  3.000
 9GH  C15  C14  N3   112.95  3.000
 9GH  H16  C16  H15  107.84  3.000
 9GH  H16  C16  H14  108.13  3.000
 9GH  H15  C16  H14  108.48  3.000
 9GH  H16  C16  C13  110.07  3.000
 9GH  H15  C16  C13  111.46  3.000
 9GH  H14  C16  C13  110.76  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
 9GH  CONST_01  C3   S    C7   N1     0.00   0.0  0
 9GH  CONST_02  C6   C1   C2   N1   180.00   0.0  0
 9GH  CONST_03  S    C3   C2   N1     0.00   0.0  0
 9GH  CONST_04  C4   C3   C2   N1   180.00   0.0  0
 9GH  CONST_05  C7   S    C3   C4   180.00   0.0  0
 9GH  CONST_06  C1   C2   C3   C4     0.00   0.0  0
 9GH  CONST_07  C1   C6   C5   C4     0.00   0.0  0
 9GH  CONST_08  C10  C9   N2   C4   180.00   0.0  0
 9GH  CONST_09  C11  C12  N2   C4   180.00   0.0  0
 9GH  CONST_10  C2   C1   C6   C5     0.00   0.0  0
 9GH  CONST_11  S    C3   C4   C5   180.00   0.0  0
 9GH  CONST_12  C2   C3   C4   C5     0.00   0.0  0
 9GH  CONST_15  C3   C2   C1   C6     0.00   0.0  0
 9GH  CONST_16  C3   C4   C5   C6     0.00   0.0  0
 9GH  CONST_17  N2   C4   C5   C6   180.00   0.0  0
 9GH  CONST_18  C1   C2   N1   C7   180.00   0.0  0
 9GH  CONST_19  C3   C2   N1   C7     0.00   0.0  0
 9GH  CONST_20  C2   C3   S    C7     0.00   0.0  0
 9GH  CONST_21  C12  N2   C9   C10    0.00   0.0  0
 9GH  CONST_22  N2   C12  C11  C10    0.00   0.0  0
 9GH  CONST_23  S    C3   C2   C1   180.00   0.0  0
 9GH  CONST_24  S    C7   N1   C2     0.00   0.0  0
 9GH  CONST_25  N2   C4   C3   C2   180.00   0.0  0
 9GH  CONST_28  N2   C4   C3   S      0.00   0.0  0
 9GH  CONST_29  C11  C10  C9   N2     0.00   0.0  0
 9GH  CONST_30  C11  C12  N2   C9     0.00   0.0  0
 9GH  CONST_31  C12  C11  C10  C9     0.00   0.0  0
 9GH  CONST_32  C8   C1   C2   N1     0.00   0.0  0
 9GH  CONST_33  C2   N1   C7   N3   180.00   0.0  0
 9GH  CONST_34  C3   S    C7   N3   180.00   0.0  0
 9GH  CONST_35  O1   C6   C5   C4   180.00   0.0  0
 9GH  CONST_36  C8   C1   C6   C5   180.00   0.0  0
 9GH  CONST_37  C3   C2   C1   C8   180.00   0.0  0
 9GH  CONST_38  I    C5   C6   C1   180.00   0.0  0
 9GH  CONST_39  O1   C6   C1   C2   180.00   0.0  0
 9GH  CONST_40  I    C5   C4   C3   180.00   0.0  0
 9GH  CONST_41  N2   C4   C5   I      0.00   0.0  0
 9GH  CONST_42  H9   C9   N2   C4     0.00   0.0  0
 9GH  CONST_43  H11  C12  N2   C4     0.00   0.0  0
 9GH  CONST_44  H1   C10  C9   N2   180.00   0.0  0
 9GH  CONST_45  H10  C11  C12  N2   180.00   0.0  0
 9GH  CONST_46  C13  N3   C7   N1     0.00   0.0  0
 9GH  CONST_47  C14  N3   C7   N1   180.00   0.0  0
 9GH  CONST_48  S    C7   N3   C13  180.00   0.0  0
 9GH  CONST_49  C14  N3   C7   S      0.00   0.0  0
 9GH  Var_01    O3   C8   C1   C6     0.83  30.0  2
 9GH  Var_02    C16  C13  N3   C7    87.32  30.0  2
 9GH  Var_03    C15  C14  N3   C7    90.15  30.0  2
 9GH  Var_04    H14  C16  C13  N3   -62.53  30.0  3
 9GH  Var_05    H4   C15  C14  N3   -61.69  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
 9GH  plan-1  C4   0.020
 9GH  plan-1  C10  0.020
 9GH  plan-1  N2   0.020
 9GH  plan-1  C9   0.020
 9GH  plan-1  C11  0.020
 9GH  plan-1  C12  0.020
 9GH  plan-1  H1   0.020
 9GH  plan-1  H9   0.020
 9GH  plan-1  H10  0.020
 9GH  plan-1  H11  0.020
 9GH  plan-2  N1   0.020
 9GH  plan-2  N3   0.020
 9GH  plan-2  C4   0.020
 9GH  plan-2  C5   0.020
 9GH  plan-2  C6   0.020
 9GH  plan-2  C7   0.020
 9GH  plan-2  C8   0.020
 9GH  plan-2  C1   0.020
 9GH  plan-2  C2   0.020
 9GH  plan-2  C3   0.020
 9GH  plan-2  S    0.020
 9GH  plan-2  I    0.020
 9GH  plan-2  O1   0.020
 9GH  plan-2  N2   0.020
 9GH  plan-3  N3   0.020
 9GH  plan-3  C7   0.020
 9GH  plan-3  C13  0.020
 9GH  plan-3  C14  0.020
 9GH  plan-4  C8   0.020
 9GH  plan-4  C1   0.020
 9GH  plan-4  O2   0.020
 9GH  plan-4  O3   0.020

