# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:28:01 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  40  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 OK
;

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  -0.465   2.6619  -0.9057   0.0778
 9GH  N3   N  NT    0  -0.461   4.4548   0.5752   0.1363
 9GH  C4   C  CR6   0   0.400  -0.6268   0.6000  -0.0956
 9GH  C5   C  CR6   0  -0.462  -1.4704  -0.5025  -0.1408
 9GH  C6   C  CR6   0   0.456  -0.9437  -1.8018  -0.1160
 9GH  C7   C  CR5   0   0.350   3.1557   0.3041   0.0862
 9GH  C8   C  C     0   0.604   0.9288  -3.4011   0.0038
 9GH  C10  C  CR15  0  -0.351  -1.6768   3.9548   0.5293
 9GH  C13  C  CH2   0  -0.321   5.4178  -0.5186   0.2016
 9GH  C15  C  CH3   0  -0.648   5.1179   2.5219   1.5191
 9GH  C1   C  CR6   0  -0.330   0.4548  -2.0133  -0.0307
 9GH  C2   C  CR56  0   0.426   1.3096  -0.8905   0.0210
 9GH  C3   C  CR56  0  -0.328   0.7339   0.3917  -0.0109
 9GH  S    S  S2    0   0.207   1.9690   1.6107   0.0344
 9GH  I    I  I     0   0.105  -3.5449  -0.2570  -0.1817
 9GH  O1   O  OH1   0  -0.610  -1.8037  -2.8055  -0.1634
 9GH  O2   O  OH1   0  -0.559   2.2257  -3.5650   0.1048
 9GH  O3   O  O     0  -0.501   0.1642  -4.3588  -0.0530
 9GH  N2   N  NR5   0  -0.525  -1.1131   1.9183  -0.1269
 9GH  C9   C  CR15  0  -0.074  -1.1564   2.7630   0.9526
 9GH  C11  C  CR15  0  -0.355  -1.9531   3.8287  -0.8592
 9GH  C12  C  CR15  0  -0.065  -1.5980   2.5624  -1.2343
 9GH  C14  C  CH2   0  -0.352   4.9663   1.9363   0.1243
 9GH  C16  C  CH3   0  -0.659   5.8115  -1.0283  -1.1742
 9GH  H1   H  HCR5  0   0.249  -1.8445   4.8221   1.1479
 9GH  H2   H  HCH2  0   0.258   6.2913  -0.1458   0.7382
 9GH  H3   H  HCH2  0   0.262   4.9965  -1.3243   0.8002
 9GH  H4   H  HCH3  0   0.232   4.1604   2.5724   2.0384
 9GH  H5   H  HCH3  0   0.236   5.8028   1.9252   2.1223
 9GH  H6   H  HCH3  0   0.242   5.5193   3.5330   1.4554
 9GH  H7   H  HOH1  0   0.486  -1.2838  -3.6485  -0.1404
 9GH  H8   H  HOH1  0   0.489   2.4275  -4.5136   0.1268
 9GH  H9   H  HCR5  0   0.288  -0.8278   2.4352   1.9254
 9GH  H10  H  HCR5  0   0.248  -2.3603   4.5863  -1.5098
 9GH  H11  H  HCR5  0   0.287  -1.6342   2.0694  -2.1921
 9GH  H12  H  HCH2  0   0.275   5.9312   1.9146  -0.3830
 9GH  H13  H  HCH2  0   0.261   4.3224   2.5652  -0.4951
 9GH  H14  H  HCH3  0   0.237   4.9484  -1.4366  -1.6986
 9GH  H15  H  HCH3  0   0.229   6.2448  -0.2359  -1.7853
 9GH  H16  H  HCH3  0   0.238   6.5549  -1.8194  -1.0779

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    1.459  0.020  1.459
 9GH  C15  C14  single    1.520  0.020  1.520
 9GH  C14  N3   single    1.454  0.020  1.454
 9GH  N3   C7   single    1.328  0.020  1.328
 9GH  C7   N1   aromatic  1.307  0.020  1.307
 9GH  C7   S    aromatic  1.766  0.020  1.766
 9GH  O3   C8   double    1.227  0.020  1.227
 9GH  N1   C2   aromatic  1.354  0.020  1.354
 9GH  S    C3   aromatic  1.736  0.020  1.736
 9GH  C8   C1   single    1.467  0.020  1.467
 9GH  C8   O2   single    1.311  0.020  1.311
 9GH  C2   C1   aromatic  1.412  0.020  1.412
 9GH  C2   C3   aromatic  1.406  0.020  1.406
 9GH  C1   C6   aromatic  1.417  0.020  1.417
 9GH  C3   C4   aromatic  1.379  0.020  1.379
 9GH  C6   O1   single    1.323  0.020  1.323
 9GH  C6   C5   aromatic  1.402  0.020  1.402
 9GH  C4   C5   aromatic  1.389  0.020  1.389
 9GH  C4   N2   single    1.406  0.020  1.406
 9GH  C5   I    single    2.089  0.020  2.089
 9GH  N2   C9   aromatic  1.371  0.020  1.371
 9GH  N2   C12  aromatic  1.370  0.020  1.370
 9GH  C9   C10  aromatic  1.368  0.020  1.368
 9GH  C12  C11  aromatic  1.368  0.020  1.368
 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  O2   H8   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   111.56  3.000
 9GH  C14  N3   C13  118.03  3.000
 9GH  C14  N3   C7   122.34  3.000
 9GH  C13  N3   C7   119.63  3.000
 9GH  N2   C4   C3   118.97  3.000
 9GH  N2   C4   C5   122.25  3.000
 9GH  C3   C4   C5   118.78  3.000
 9GH  I    C5   C6   118.82  3.000
 9GH  I    C5   C4   120.69  3.000
 9GH  C6   C5   C4   120.45  3.000
 9GH  O1   C6   C1   122.05  3.000
 9GH  O1   C6   C5   117.28  3.000
 9GH  C1   C6   C5   120.67  3.000
 9GH  S    C7   N3   120.49  3.000
 9GH  S    C7   N1   115.52  3.000
 9GH  N3   C7   N1   123.98  3.000
 9GH  O3   C8   O2   121.49  3.000
 9GH  O2   C8   C1   116.09  3.000
 9GH  O3   C8   C1   122.42  3.000
 9GH  H1   C10  C11  126.97  3.000
 9GH  H1   C10  C9   125.63  3.000
 9GH  C11  C10  C9   107.40  3.000
 9GH  H3   C13  H2   107.00  3.000
 9GH  H3   C13  C16  110.49  3.000
 9GH  H2   C13  C16  110.65  3.000
 9GH  H3   C13  N3   108.91  3.000
 9GH  H2   C13  N3   107.12  3.000
 9GH  C16  C13  N3   112.46  3.000
 9GH  H6   C15  H5   107.98  3.000
 9GH  H6   C15  H4   107.96  3.000
 9GH  H5   C15  H4   108.27  3.000
 9GH  H6   C15  C14  109.90  3.000
 9GH  H5   C15  C14  111.06  3.000
 9GH  H4   C15  C14  111.54  3.000
 9GH  C2   C1   C8   123.76  3.000
 9GH  C2   C1   C6   118.75  3.000
 9GH  C8   C1   C6   117.49  3.000
 9GH  C3   C2   C1   118.46  3.000
 9GH  C3   C2   N1   114.86  3.000
 9GH  C1   C2   N1   126.68  3.000
 9GH  S    C3   C2   110.39  3.000
 9GH  C2   C3   C4   122.90  3.000
 9GH  S    C3   C4   126.69  3.000
 9GH  C3   S    C7    87.67  3.000
 9GH  H7   O1   C6   107.68  3.000
 9GH  H8   O2   C8   109.26  3.000
 9GH  C12  N2   C9   109.61  3.000
 9GH  C12  N2   C4   125.56  3.000
 9GH  C9   N2   C4   124.83  3.000
 9GH  H9   C9   N2   120.90  3.000
 9GH  H9   C9   C10  131.33  3.000
 9GH  N2   C9   C10  107.77  3.000
 9GH  H10  C11  C12  125.66  3.000
 9GH  H10  C11  C10  126.91  3.000
 9GH  C12  C11  C10  107.43  3.000
 9GH  H11  C12  C11  131.19  3.000
 9GH  H11  C12  N2   121.01  3.000
 9GH  C11  C12  N2   107.79  3.000
 9GH  H13  C14  H12  105.61  3.000
 9GH  H13  C14  C15  110.93  3.000
 9GH  H12  C14  C15  110.26  3.000
 9GH  H13  C14  N3   109.64  3.000
 9GH  H12  C14  N3   107.25  3.000
 9GH  C15  C14  N3   112.83  3.000
 9GH  H16  C16  H15  107.81  3.000
 9GH  H16  C16  H14  108.11  3.000
 9GH  H15  C16  H14  108.51  3.000
 9GH  H16  C16  C13  109.89  3.000
 9GH  H15  C16  C13  111.52  3.000
 9GH  H14  C16  C13  110.88  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  CONST_50  H8   O2   C8   C1   180.00   0.0  0
 9GH  Var_01    O3   C8   C1   C6     0.81  30.0  2
 9GH  Var_02    C16  C13  N3   C7    87.28  30.0  3
 9GH  Var_03    C15  C14  N3   C7    90.24  30.0  3
 9GH  Var_04    H14  C16  C13  N3   -62.42  30.0  3
 9GH  Var_05    H4   C15  C14  N3   -61.28  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
 9GH  plan-4  H8   0.020

