# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 09:01:01 2022
#   Inital geometry file: a 77 line input string
#   Ligand name: 1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1sc2cc(Cn3ccnc3C(O)=O)ccc2n1
#
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
 HQF  HQF  "1-[(2-azanyl-1,3-benzothiazol-6-yl)methyl]imidazole-2-carboxylic acid"  ligand  28  19  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HQF
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
 HQF  N01  N  N      0  -0.446  18.5785  -2.3242  33.8090
 HQF  C02  C  CR5    0   0.263  19.6156  -2.1705  33.0125
 HQF  N03  N  NR5    0  -0.436  19.3486  -1.2278  32.0625
 HQF  C04  C  CR15   0  -0.120  18.0761  -0.7845  32.2758
 HQF  C05  C  CR15   0  -0.219  17.6197  -1.4716  33.3639
 HQF  C06  C  CH2    0  -0.330  20.1633  -0.7940  30.9474
 HQF  C07  C  CR6    0   0.084  20.2252  -1.7901  29.8172
 HQF  C08  C  CR16   0  -0.329  19.2477  -2.7599  29.6404
 HQF  C09  C  CR56   0  -0.218  19.3536  -3.6162  28.5558
 HQF  C10  C  CR56   0   0.340  20.4045  -3.5372  27.6295
 HQF  C11  C  CR16   0  -0.313  21.3749  -2.5542  27.8143
 HQF  C12  C  CR16   0  -0.297  21.2763  -1.7011  28.8990
 HQF  N13  N  N      0  -0.456  20.3778  -4.4623  26.6144
 HQF  C14  C  CR5    0   0.277  19.3499  -5.2373  26.7240
 HQF  S15  S  S2     0   0.161  18.2924  -4.9179  28.0994
 HQF  N16  N  NH2    0  -0.819  19.0252  -6.2085  25.8535
 HQF  C17  C  C      0   0.365  20.9217  -2.9275  33.1572
 HQF  O18  O  OC    -1  -0.580  20.9311  -3.8084  34.0304
 HQF  O19  O  O      0  -0.576  21.8493  -2.5896  32.3985
 HQF  H1   H  HCR5   0   0.283  17.6208  -0.0346  31.6495
 HQF  H2   H  HCR5   0   0.239  16.6555  -1.3883  33.8425
 HQF  H3   H  HCH2   0   0.275  21.1660  -0.5655  31.2961
 HQF  H4   H  HCH2   0   0.269  19.7277   0.1392  30.5845
 HQF  H5   H  HCR6   0   0.266  18.4201  -2.8539  30.3325
 HQF  H6   H  HCR6   0   0.254  22.1999  -2.4710  27.1184
 HQF  H7   H  HCR6   0   0.248  22.0386  -0.9448  29.0457
 HQF  H8   H  HNH2   0   0.405  19.7332  -6.4865  25.1929
 HQF  H9   H  HNH2   0   0.411  18.3767  -6.9290  26.1228

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
 HQF  N16  C14  single    1.344  0.020  1.344
 HQF  C14  N13  aromatic  1.292  0.020  1.292
 HQF  C14  S15  aromatic  1.764  0.020  1.764
 HQF  N13  C10  aromatic  1.374  0.020  1.374
 HQF  C10  C11  aromatic  1.394  0.020  1.394
 HQF  C10  C09  aromatic  1.403  0.020  1.403
 HQF  C11  C12  aromatic  1.384  0.020  1.384
 HQF  S15  C09  aromatic  1.740  0.020  1.740
 HQF  C09  C08  aromatic  1.386  0.020  1.386
 HQF  C12  C07  aromatic  1.399  0.020  1.399
 HQF  C08  C07  aromatic  1.388  0.020  1.388
 HQF  C07  C06  single    1.508  0.020  1.508
 HQF  C06  N03  single    1.448  0.020  1.448
 HQF  N03  C04  aromatic  1.364  0.020  1.364
 HQF  N03  C02  aromatic  1.365  0.020  1.365
 HQF  C04  C05  aromatic  1.365  0.020  1.365
 HQF  O19  C17  deloc     1.245  0.020  1.245
 HQF  C02  C17  single    1.517  0.020  1.517
 HQF  C02  N01  aromatic  1.317  0.020  1.317
 HQF  C17  O18  deloc     1.240  0.020  1.240
 HQF  C05  N01  aromatic  1.358  0.020  1.358
 HQF  C04  H1   single    0.930  0.020  1.080
 HQF  C05  H2   single    0.930  0.020  1.080
 HQF  C06  H3   single    0.970  0.020  1.090
 HQF  C06  H4   single    0.970  0.020  1.090
 HQF  C08  H5   single    0.930  0.020  1.080
 HQF  C11  H6   single    0.930  0.020  1.080
 HQF  C12  H7   single    0.930  0.020  1.080
 HQF  N16  H8   single    0.890  0.020  1.040
 HQF  N16  H9   single    0.890  0.020  1.040

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
 HQF  C05  N01  C02  106.53  3.000
 HQF  C17  C02  N03  125.43  3.000
 HQF  C17  C02  N01  124.22  3.000
 HQF  N03  C02  N01  110.34  3.000
 HQF  C06  N03  C04  123.23  3.000
 HQF  C04  N03  C02  107.34  3.000
 HQF  C06  N03  C02  129.28  3.000
 HQF  H1   C04  C05  132.22  3.000
 HQF  H1   C04  N03  121.95  3.000
 HQF  C05  C04  N03  105.83  3.000
 HQF  H2   C05  C04  127.80  3.000
 HQF  H2   C05  N01  122.26  3.000
 HQF  C04  C05  N01  109.95  3.000
 HQF  H4   C06  H3   107.18  3.000
 HQF  H4   C06  C07  109.38  3.000
 HQF  H3   C06  C07  109.99  3.000
 HQF  H4   C06  N03  106.72  3.000
 HQF  H3   C06  N03  109.59  3.000
 HQF  C07  C06  N03  113.73  3.000
 HQF  C12  C07  C08  119.35  3.000
 HQF  C08  C07  C06  121.87  3.000
 HQF  C12  C07  C06  118.75  3.000
 HQF  H5   C08  C09  120.33  3.000
 HQF  H5   C08  C07  121.16  3.000
 HQF  C09  C08  C07  118.52  3.000
 HQF  S15  C09  C10  109.01  3.000
 HQF  S15  C09  C08  128.37  3.000
 HQF  C10  C09  C08  122.62  3.000
 HQF  N13  C10  C11  125.92  3.000
 HQF  C11  C10  C09  118.27  3.000
 HQF  N13  C10  C09  115.81  3.000
 HQF  H6   C11  C12  120.73  3.000
 HQF  H6   C11  C10  119.98  3.000
 HQF  C12  C11  C10  119.30  3.000
 HQF  H7   C12  C11  119.10  3.000
 HQF  H7   C12  C07  118.96  3.000
 HQF  C11  C12  C07  121.94  3.000
 HQF  C14  N13  C10  110.91  3.000
 HQF  N16  C14  S15  119.40  3.000
 HQF  S15  C14  N13  115.75  3.000
 HQF  N16  C14  N13  124.81  3.000
 HQF  C14  S15  C09   88.53  3.000
 HQF  H9   N16  H8   115.52  3.000
 HQF  H9   N16  C14  119.99  3.000
 HQF  H8   N16  C14  117.02  3.000
 HQF  O19  C17  O18  128.03  3.000
 HQF  O18  C17  C02  115.35  3.000
 HQF  O19  C17  C02  116.62  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
 HQF  CONST_01  C04  N03  C02  N01     0.00   0.0  0
 HQF  CONST_02  N03  C04  C05  N01     0.00   0.0  0
 HQF  CONST_03  C05  C04  N03  C02     0.00   0.0  0
 HQF  CONST_04  C04  C05  N01  C02     0.00   0.0  0
 HQF  CONST_05  C05  N01  C02  N03     0.00   0.0  0
 HQF  CONST_06  C10  C11  C12  C07     0.00   0.0  0
 HQF  CONST_07  C10  C09  C08  C07     0.00   0.0  0
 HQF  CONST_08  S15  C09  C08  C07   180.00   0.0  0
 HQF  CONST_09  N13  C10  C09  C08   180.00   0.0  0
 HQF  CONST_10  C11  C10  C09  C08     0.00   0.0  0
 HQF  CONST_11  C14  S15  C09  C08   180.00   0.0  0
 HQF  CONST_12  C11  C12  C07  C08     0.00   0.0  0
 HQF  CONST_13  C14  N13  C10  C09     0.00   0.0  0
 HQF  CONST_14  C12  C11  C10  C09     0.00   0.0  0
 HQF  CONST_15  N13  C14  S15  C09     0.00   0.0  0
 HQF  CONST_16  C12  C07  C08  C09     0.00   0.0  0
 HQF  CONST_17  S15  C14  N13  C10     0.00   0.0  0
 HQF  CONST_18  C14  S15  C09  C10     0.00   0.0  0
 HQF  CONST_19  C14  N13  C10  C11   180.00   0.0  0
 HQF  CONST_20  S15  C09  C10  C11   180.00   0.0  0
 HQF  CONST_21  N13  C10  C11  C12   180.00   0.0  0
 HQF  CONST_22  S15  C09  C10  N13     0.00   0.0  0
 HQF  CONST_23  C06  N03  C02  N01   180.00   0.0  0
 HQF  CONST_24  C17  C02  N03  C04   180.00   0.0  0
 HQF  CONST_25  C06  N03  C04  C05   180.00   0.0  0
 HQF  CONST_26  C17  C02  N01  C05   180.00   0.0  0
 HQF  CONST_27  C11  C12  C07  C06   180.00   0.0  0
 HQF  CONST_28  C09  C08  C07  C06   180.00   0.0  0
 HQF  CONST_29  N16  C14  S15  C09   180.00   0.0  0
 HQF  CONST_30  N16  C14  N13  C10   180.00   0.0  0
 HQF  CONST_31  H1   C04  C05  N01   180.00   0.0  0
 HQF  CONST_32  H1   C04  N03  C02   180.00   0.0  0
 HQF  CONST_33  H2   C05  N01  C02   180.00   0.0  0
 HQF  CONST_34  H2   C05  C04  N03   180.00   0.0  0
 HQF  CONST_35  H6   C11  C12  C07   180.00   0.0  0
 HQF  CONST_36  H7   C12  C07  C08   180.00   0.0  0
 HQF  CONST_37  H6   C11  C10  C09   180.00   0.0  0
 HQF  CONST_38  H7   C12  C11  C10   180.00   0.0  0
 HQF  CONST_39  H5   C08  C09  C10   180.00   0.0  0
 HQF  CONST_40  H5   C08  C07  C12   180.00   0.0  0
 HQF  CONST_41  H6   C11  C10  N13     0.00   0.0  0
 HQF  CONST_42  H5   C08  C09  S15     0.00   0.0  0
 HQF  CONST_43  H8   N16  C14  N13     0.00   0.0  0
 HQF  CONST_45  H8   N16  C14  S15   180.00   0.0  0
 HQF  Var_01    C07  C06  N03  C02    73.82  30.0  2
 HQF  Var_02    C12  C07  C06  N03  -160.01  30.0  1
 HQF  Var_03    C08  C07  C06  N03    22.13  30.0  1
 HQF  Var_04    C07  C06  N03  C04  -101.26  30.0  2
 HQF  Var_05    O19  C17  C02  N01  -173.98  30.0  2
 HQF  Var_06    O18  C17  C02  N01     5.65  30.0  2
 HQF  Var_07    O19  C17  C02  N03     5.07  30.0  2
 HQF  Var_08    O18  C17  C02  N03  -175.30  30.0  2
 HQF  Var_09    H3   C06  N03  C02   -49.74  30.0  2
 HQF  Var_10    H4   C06  N03  C02  -165.48  30.0  2
 HQF  Var_11    H3   C06  N03  C04   135.17  30.0  2
 HQF  Var_12    H4   C06  N03  C04    19.44  30.0  2
 HQF  Var_13    H3   C06  C07  C08   145.48  30.0  2
 HQF  Var_14    H4   C06  C07  C08   -97.06  30.0  2
 HQF  Var_15    H3   C06  C07  C12   -36.67  30.0  2
 HQF  Var_16    H4   C06  C07  C12    80.79  30.0  2

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
 HQF  plan-1  N01  0.020
 HQF  plan-1  C02  0.020
 HQF  plan-1  N03  0.020
 HQF  plan-1  C04  0.020
 HQF  plan-1  C05  0.020
 HQF  plan-1  C06  0.020
 HQF  plan-1  C17  0.020
 HQF  plan-1  H1   0.020
 HQF  plan-1  H2   0.020
 HQF  plan-2  C06  0.020
 HQF  plan-2  C07  0.020
 HQF  plan-2  C08  0.020
 HQF  plan-2  C09  0.020
 HQF  plan-2  C10  0.020
 HQF  plan-2  C11  0.020
 HQF  plan-2  C12  0.020
 HQF  plan-2  N13  0.020
 HQF  plan-2  C14  0.020
 HQF  plan-2  S15  0.020
 HQF  plan-2  N16  0.020
 HQF  plan-2  H5   0.020
 HQF  plan-2  H6   0.020
 HQF  plan-2  H7   0.020
 HQF  plan-3  C14  0.020
 HQF  plan-3  N16  0.020
 HQF  plan-3  H8   0.020
 HQF  plan-3  H9   0.020
 HQF  plan-4  C02  0.020
 HQF  plan-4  C17  0.020
 HQF  plan-4  O18  0.020
 HQF  plan-4  O19  0.020

