# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 15:33:50 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CSc2nnc3ccccn23)on1
#
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
 1A6  1A6  3-{[(3-methyl-1,2-oxazol-5-yl)methyl]sulfanyl}[1,2,4]triazolo[4,3-a]pyridine  ligand  27  17  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1A6
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
 1A6  CAA  C  CH3   0  -0.734   6.1060   0.7996   0.8170
 1A6  CAM  C  CR5   0   0.259   4.7762   0.3903   0.2953
 1A6  CAF  C  CR15  0  -0.497   3.6942  -0.1838   1.0171
 1A6  NAJ  N  N     0  -0.174   4.4639   0.5384  -0.9600
 1A6  OAK  O  O     0  -0.338   3.1907   0.0721  -1.1032
 1A6  CAN  C  CR5   0   0.457   2.7393  -0.3590   0.0782
 1A6  CAG  C  CH2   0  -0.649   1.3628  -0.8989   0.1361
 1A6  SAL  S  S2    0   0.084   0.2019   0.4939  -0.0925
 1A6  CAO  C  CR5   0   0.278  -1.2937  -0.3847   0.0119
 1A6  NAH  N  N     0  -0.318  -1.4675  -1.6706   0.1316
 1A6  NAI  N  N     0  -0.345  -2.7904  -1.9328   0.1773
 1A6  CAP  C  CR56  0   0.482  -3.4220  -0.7863   0.0818
 1A6  NAQ  N  N     0  -0.562  -2.5038   0.2387  -0.0250
 1A6  CAE  C  CR16  0   0.036  -2.8605   1.5578  -0.1350
 1A6  CAC  C  CR16  0  -0.374  -4.1754   1.8664  -0.1408
 1A6  CAB  C  CR16  0  -0.152  -5.1606   0.8395  -0.0355
 1A6  CAD  C  CR16  0  -0.367  -4.8002  -0.4656   0.0742
 1A6  H1   H  HCH3  0   0.262   6.6283  -0.0548   1.2469
 1A6  H2   H  HCH3  0   0.259   6.7242   1.2226   0.0279
 1A6  H3   H  HCH3  0   0.262   5.9931   1.5434   1.6054
 1A6  H4   H  HCR5  0   0.286   3.6459  -0.4212   2.0663
 1A6  H5   H  HCH2  0   0.326   1.1896  -1.6385  -0.6454
 1A6  H6   H  HCH2  0   0.326   1.1874  -1.3589   1.1060
 1A6  H7   H  HCR6  0   0.322  -2.0672   2.2866  -0.2113
 1A6  H8   H  HCR6  0   0.292  -4.4710   2.9013  -0.2265
 1A6  H9   H  HCR6  0   0.285  -6.2068   1.1117  -0.0443
 1A6  H10  H  HCR6  0   0.293  -5.5256  -1.2621   0.1553

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
 1A6  CAB  CAD  aromatic  1.358  0.020  1.358
 1A6  CAB  CAC  aromatic  1.427  0.020  1.427
 1A6  CAD  CAP  aromatic  1.415  0.020  1.415
 1A6  CAC  CAE  aromatic  1.351  0.020  1.351
 1A6  CAP  NAI  aromatic  1.312  0.020  1.312
 1A6  CAP  NAQ  aromatic  1.380  0.020  1.380
 1A6  CAE  NAQ  aromatic  1.371  0.020  1.371
 1A6  NAI  NAH  aromatic  1.349  0.020  1.349
 1A6  NAQ  CAO  aromatic  1.362  0.020  1.362
 1A6  NAH  CAO  aromatic  1.303  0.020  1.303
 1A6  CAO  SAL  single    1.738  0.020  1.738
 1A6  SAL  CAG  single    1.828  0.020  1.828
 1A6  OAK  NAJ  aromatic  1.363  0.020  1.363
 1A6  OAK  CAN  aromatic  1.336  0.020  1.336
 1A6  NAJ  CAM  aromatic  1.302  0.020  1.302
 1A6  CAG  CAN  single    1.480  0.020  1.480
 1A6  CAN  CAF  aromatic  1.351  0.020  1.351
 1A6  CAM  CAF  aromatic  1.422  0.020  1.422
 1A6  CAM  CAA  single    1.486  0.020  1.486
 1A6  CAA  H1   single    0.970  0.020  1.090
 1A6  CAA  H2   single    0.970  0.020  1.090
 1A6  CAA  H3   single    0.970  0.020  1.090
 1A6  CAF  H4   single    0.930  0.020  1.080
 1A6  CAG  H5   single    0.970  0.020  1.090
 1A6  CAG  H6   single    0.970  0.020  1.090
 1A6  CAE  H7   single    0.930  0.020  1.080
 1A6  CAC  H8   single    0.930  0.020  1.080
 1A6  CAB  H9   single    0.930  0.020  1.080
 1A6  CAD  H10  single    0.930  0.020  1.080

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
 1A6  H3   CAA  H2   108.56  3.000
 1A6  H3   CAA  H1   107.42  3.000
 1A6  H2   CAA  H1   108.57  3.000
 1A6  H3   CAA  CAM  110.44  3.000
 1A6  H2   CAA  CAM  111.16  3.000
 1A6  H1   CAA  CAM  110.57  3.000
 1A6  NAJ  CAM  CAF  110.66  3.000
 1A6  CAF  CAM  CAA  127.89  3.000
 1A6  NAJ  CAM  CAA  121.45  3.000
 1A6  H4   CAF  CAN  128.10  3.000
 1A6  H4   CAF  CAM  128.16  3.000
 1A6  CAN  CAF  CAM  103.74  3.000
 1A6  OAK  NAJ  CAM  106.64  3.000
 1A6  CAN  OAK  NAJ  109.45  3.000
 1A6  CAG  CAN  OAK  117.81  3.000
 1A6  CAG  CAN  CAF  132.68  3.000
 1A6  OAK  CAN  CAF  109.51  3.000
 1A6  H6   CAG  H5   109.07  3.000
 1A6  H6   CAG  SAL  109.35  3.000
 1A6  H5   CAG  SAL  109.06  3.000
 1A6  H6   CAG  CAN  109.83  3.000
 1A6  H5   CAG  CAN  111.56  3.000
 1A6  SAL  CAG  CAN  107.94  3.000
 1A6  CAO  SAL  CAG   98.85  3.000
 1A6  NAQ  CAO  NAH  109.62  3.000
 1A6  NAH  CAO  SAL  128.26  3.000
 1A6  NAQ  CAO  SAL  122.12  3.000
 1A6  NAI  NAH  CAO  109.00  3.000
 1A6  CAP  NAI  NAH  107.43  3.000
 1A6  CAD  CAP  NAQ  118.63  3.000
 1A6  NAQ  CAP  NAI  109.53  3.000
 1A6  CAD  CAP  NAI  131.84  3.000
 1A6  CAE  NAQ  CAP  123.21  3.000
 1A6  CAE  NAQ  CAO  132.37  3.000
 1A6  CAP  NAQ  CAO  104.42  3.000
 1A6  H7   CAE  CAC  124.11  3.000
 1A6  H7   CAE  NAQ  117.64  3.000
 1A6  CAC  CAE  NAQ  118.26  3.000
 1A6  H8   CAC  CAB  120.43  3.000
 1A6  H8   CAC  CAE  119.07  3.000
 1A6  CAB  CAC  CAE  120.50  3.000
 1A6  H9   CAB  CAD  119.96  3.000
 1A6  H9   CAB  CAC  119.10  3.000
 1A6  CAD  CAB  CAC  120.94  3.000
 1A6  H10  CAD  CAB  122.43  3.000
 1A6  H10  CAD  CAP  119.10  3.000
 1A6  CAB  CAD  CAP  118.47  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
 1A6  CONST_01  CAN  OAK  NAJ  CAM    0.00   0.0  0
 1A6  CONST_02  OAK  CAN  CAF  CAM    0.00   0.0  0
 1A6  CONST_03  NAJ  OAK  CAN  CAF    0.00   0.0  0
 1A6  CONST_04  OAK  NAJ  CAM  CAF    0.00   0.0  0
 1A6  CONST_05  CAN  CAF  CAM  NAJ    0.00   0.0  0
 1A6  CONST_06  CAD  CAP  NAQ  CAO  180.00   0.0  0
 1A6  CONST_07  NAI  CAP  NAQ  CAO    0.00   0.0  0
 1A6  CONST_08  CAC  CAE  NAQ  CAO  180.00   0.0  0
 1A6  CONST_09  CAP  NAI  NAH  CAO    0.00   0.0  0
 1A6  CONST_10  CAD  CAP  NAI  NAH  180.00   0.0  0
 1A6  CONST_11  NAQ  CAP  NAI  NAH    0.00   0.0  0
 1A6  CONST_12  CAP  NAQ  CAO  NAH    0.00   0.0  0
 1A6  CONST_13  CAE  NAQ  CAO  NAH  180.00   0.0  0
 1A6  CONST_14  CAB  CAD  CAP  NAI  180.00   0.0  0
 1A6  CONST_15  CAE  NAQ  CAP  NAI  180.00   0.0  0
 1A6  CONST_16  NAQ  CAO  NAH  NAI    0.00   0.0  0
 1A6  CONST_17  CAC  CAB  CAD  CAP    0.00   0.0  0
 1A6  CONST_18  CAC  CAE  NAQ  CAP    0.00   0.0  0
 1A6  CONST_19  CAB  CAD  CAP  NAQ    0.00   0.0  0
 1A6  CONST_20  CAB  CAC  CAE  NAQ    0.00   0.0  0
 1A6  CONST_21  CAD  CAB  CAC  CAE    0.00   0.0  0
 1A6  CONST_22  CAD  CAP  NAQ  CAE    0.00   0.0  0
 1A6  CONST_23  OAK  NAJ  CAM  CAA  180.00   0.0  0
 1A6  CONST_24  CAN  CAF  CAM  CAA  180.00   0.0  0
 1A6  CONST_25  CAG  CAN  CAF  CAM  180.00   0.0  0
 1A6  CONST_26  CAG  CAN  OAK  NAJ  180.00   0.0  0
 1A6  CONST_27  CAP  NAQ  CAO  SAL  180.00   0.0  0
 1A6  CONST_28  CAE  NAQ  CAO  SAL    0.00   0.0  0
 1A6  CONST_29  NAI  NAH  CAO  SAL  180.00   0.0  0
 1A6  CONST_30  H4   CAF  CAM  NAJ  180.00   0.0  0
 1A6  CONST_31  H7   CAE  NAQ  CAO    0.00   0.0  0
 1A6  CONST_32  H10  CAD  CAP  NAI    0.00   0.0  0
 1A6  CONST_33  H9   CAB  CAD  CAP  180.00   0.0  0
 1A6  CONST_34  H8   CAC  CAE  NAQ  180.00   0.0  0
 1A6  Var_01    SAL  CAG  CAN  CAF  109.07  30.0  2
 1A6  Var_02    NAQ  CAO  SAL  CAG  176.18  30.0  2
 1A6  Var_03    H1   CAA  CAM  CAF   60.14  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
 1A6  plan-1  CAA  0.020
 1A6  plan-1  CAM  0.020
 1A6  plan-1  CAF  0.020
 1A6  plan-1  NAJ  0.020
 1A6  plan-1  OAK  0.020
 1A6  plan-1  CAN  0.020
 1A6  plan-1  CAG  0.020
 1A6  plan-1  H4   0.020
 1A6  plan-2  SAL  0.020
 1A6  plan-2  CAO  0.020
 1A6  plan-2  NAH  0.020
 1A6  plan-2  NAI  0.020
 1A6  plan-2  CAP  0.020
 1A6  plan-2  NAQ  0.020
 1A6  plan-2  CAE  0.020
 1A6  plan-2  CAC  0.020
 1A6  plan-2  CAB  0.020
 1A6  plan-2  CAD  0.020
 1A6  plan-2  H7   0.020
 1A6  plan-2  H8   0.020
 1A6  plan-2  H9   0.020
 1A6  plan-2  H10  0.020

