# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 01:01:33 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: 2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)COC(=O)CSC1=NNC(=O)NC1=O
#
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
 AZU  AZU  '2,2-dimethylpropyl 2-[[3,5-bis(oxidanylidene)-2~{H}-1,2,4-triazin-6-yl]sulfanyl]ethanoate'  ligand  33  18  .  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_AZU
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
 AZU  C01  C  CH3   0  -0.645   6.4869   0.1263   0.0054
 AZU  C02  C  CT    0  -0.152   5.1080  -0.5380   0.0104
 AZU  C03  C  CH3   0  -0.640   4.9557  -1.4111  -1.2360
 AZU  C04  C  CH3   0  -0.640   4.9549  -1.3927   1.2694
 AZU  C05  C  CH2   0  -0.139   4.0870   0.5918   0.0021
 AZU  O06  O  O2    0  -0.448   2.7638   0.0326   0.0046
 AZU  C07  C  C     0   0.622   1.7390   0.8570  -0.0015
 AZU  O08  O  O     0  -0.442   1.8155   2.0594  -0.0082
 AZU  C09  C  CH2   0  -0.692   0.4366   0.0981   0.0008
 AZU  S10  S  S2    0   0.126  -0.8980   1.3150   0.0071
 AZU  C11  C  CR6   0  -0.070  -2.2646   0.2310   0.0118
 AZU  N12  N  N     0  -0.174  -2.1512  -1.0395   0.0020
 AZU  N13  N  NR16  0  -0.503  -3.2613  -1.7820   0.0079
 AZU  C14  C  CR6   0   0.710  -4.5433  -1.3208   0.0219
 AZU  O15  O  O     0  -0.464  -5.5152  -2.0423   0.0267
 AZU  N16  N  NR16  0  -0.707  -4.6268   0.0572   0.0300
 AZU  C17  C  CR6   0   0.579  -3.5688   0.9207   0.0268
 AZU  O18  O  O     0  -0.412  -3.6786   2.1252   0.0347
 AZU  H1   H  HCH3  0   0.229   6.6302   0.7444  -0.8838
 AZU  H2   H  HCH3  0   0.229   6.6277   0.7647   0.8805
 AZU  H3   H  HCH3  0   0.236   7.2749  -0.6279   0.0152
 AZU  H4   H  HCH3  0   0.225   5.0340  -0.8185  -2.1502
 AZU  H5   H  HCH3  0   0.229   5.7385  -2.1714  -1.2652
 AZU  H6   H  HCH3  0   0.231   3.9965  -1.9302  -1.2552
 AZU  H7   H  HCH3  0   0.229   5.7373  -2.1528   1.3103
 AZU  H8   H  HCH3  0   0.225   5.0324  -0.7870   2.1752
 AZU  H9   H  HCH3  0   0.231   3.9955  -1.9112   1.2952
 AZU  H10  H  HCH2  0   0.244   4.2113   1.2272   0.8834
 AZU  H11  H  HCH2  0   0.244   4.2126   1.2164  -0.8867
 AZU  H12  H  HCH2  0   0.327   0.3721  -0.5424  -0.8809
 AZU  H13  H  HCH2  0   0.327   0.3761  -0.5464   0.8799
 AZU  H14  H  HNR6  0   0.444  -3.1098  -2.7799  -0.0013
 AZU  H15  H  HNR6  0   0.443  -5.5609   0.4523   0.0392

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
 AZU  C04  C02  single  1.529  0.020  1.529
 AZU  C09  C07  single  1.507  0.020  1.507
 AZU  C09  S10  single  1.806  0.020  1.806
 AZU  O06  C07  single  1.315  0.020  1.315
 AZU  O06  C05  single  1.437  0.020  1.437
 AZU  C02  C03  single  1.529  0.020  1.529
 AZU  C02  C05  single  1.523  0.020  1.523
 AZU  C02  C01  single  1.531  0.020  1.531
 AZU  C07  O08  double  1.205  0.020  1.205
 AZU  S10  C11  single  1.744  0.020  1.744
 AZU  N12  C11  double  1.276  0.020  1.276
 AZU  N12  N13  single  1.336  0.020  1.336
 AZU  C11  C17  single  1.475  0.020  1.475
 AZU  N13  C14  single  1.363  0.020  1.363
 AZU  C17  O18  double  1.210  0.020  1.210
 AZU  C17  N16  single  1.366  0.020  1.366
 AZU  C14  N16  single  1.381  0.020  1.381
 AZU  C14  O15  double  1.210  0.020  1.210
 AZU  C01  H1   single  0.970  0.020  1.090
 AZU  C01  H2   single  0.970  0.020  1.090
 AZU  C01  H3   single  0.970  0.020  1.090
 AZU  C03  H4   single  0.970  0.020  1.090
 AZU  C03  H5   single  0.970  0.020  1.090
 AZU  C03  H6   single  0.970  0.020  1.090
 AZU  C04  H7   single  0.970  0.020  1.090
 AZU  C04  H8   single  0.970  0.020  1.090
 AZU  C04  H9   single  0.970  0.020  1.090
 AZU  C05  H10  single  0.970  0.020  1.090
 AZU  C05  H11  single  0.970  0.020  1.090
 AZU  C09  H12  single  0.970  0.020  1.090
 AZU  C09  H13  single  0.970  0.020  1.090
 AZU  N13  H14  single  0.860  0.020  1.020
 AZU  N16  H15  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
 AZU  H3   C01  H2   107.68  3.000
 AZU  H3   C01  H1   107.69  3.000
 AZU  H2   C01  H1   107.73  3.000
 AZU  H3   C01  C02  110.53  3.000
 AZU  H2   C01  C02  111.54  3.000
 AZU  H1   C01  C02  111.50  3.000
 AZU  C05  C02  C04  110.61  3.000
 AZU  C05  C02  C03  110.63  3.000
 AZU  C04  C02  C03  109.99  3.000
 AZU  C05  C02  C01  106.38  3.000
 AZU  C03  C02  C01  109.56  3.000
 AZU  C04  C02  C01  109.60  3.000
 AZU  H6   C03  H5   107.37  3.000
 AZU  H6   C03  H4   107.84  3.000
 AZU  H5   C03  H4   107.70  3.000
 AZU  H6   C03  C02  111.94  3.000
 AZU  H5   C03  C02  110.37  3.000
 AZU  H4   C03  C02  111.42  3.000
 AZU  H9   C04  H8   107.84  3.000
 AZU  H9   C04  H7   107.37  3.000
 AZU  H8   C04  H7   107.70  3.000
 AZU  H9   C04  C02  111.91  3.000
 AZU  H8   C04  C02  111.45  3.000
 AZU  H7   C04  C02  110.38  3.000
 AZU  H11  C05  H10  108.06  3.000
 AZU  H11  C05  O06  109.24  3.000
 AZU  H10  C05  O06  109.24  3.000
 AZU  H11  C05  C02  110.56  3.000
 AZU  H10  C05  C02  110.52  3.000
 AZU  O06  C05  C02  109.19  3.000
 AZU  C07  O06  C05  118.28  3.000
 AZU  C09  C07  O08  123.87  3.000
 AZU  O08  C07  O06  125.18  3.000
 AZU  C09  C07  O06  110.96  3.000
 AZU  H13  C09  H12  107.49  3.000
 AZU  H13  C09  S10  110.74  3.000
 AZU  H12  C09  S10  110.76  3.000
 AZU  H13  C09  C07  110.27  3.000
 AZU  H12  C09  C07  110.19  3.000
 AZU  S10  C09  C07  107.41  3.000
 AZU  C11  S10  C09   99.22  3.000
 AZU  C17  C11  N12  122.97  3.000
 AZU  C17  C11  S10  113.71  3.000
 AZU  N12  C11  S10  123.32  3.000
 AZU  N13  N12  C11  118.68  3.000
 AZU  H14  N13  C14  118.42  3.000
 AZU  H14  N13  N12  115.14  3.000
 AZU  C14  N13  N12  126.43  3.000
 AZU  N16  C14  O15  123.12  3.000
 AZU  O15  C14  N13  123.62  3.000
 AZU  N16  C14  N13  113.25  3.000
 AZU  H15  N16  C17  117.86  3.000
 AZU  H15  N16  C14  116.39  3.000
 AZU  C17  N16  C14  125.75  3.000
 AZU  O18  C17  N16  124.01  3.000
 AZU  N16  C17  C11  112.91  3.000
 AZU  O18  C17  C11  123.08  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
 AZU  CONST_01  C14  N16  C17  C11    0.00   0.0  0
 AZU  CONST_02  N16  C14  N13  N12    0.00   0.0  0
 AZU  CONST_03  C17  N16  C14  N13    0.00   0.0  0
 AZU  CONST_04  O15  C14  N13  N12  180.00   0.0  0
 AZU  CONST_05  O18  C17  N16  C14  180.00   0.0  0
 AZU  CONST_06  C17  N16  C14  O15  180.00   0.0  0
 AZU  CONST_07  H15  N16  C17  C11  180.00   0.0  0
 AZU  CONST_08  H14  N13  C14  N16  180.00   0.0  0
 AZU  Var_01    N12  C11  S10  C09   -0.45  30.0  3
 AZU  Var_02    H12  C09  S10  C11   59.71  30.0  1
 AZU  Var_03    O06  C05  C02  C01  179.93  30.0  3
 AZU  Var_04    C09  C07  O06  C05  179.94  30.0  3
 AZU  Var_05    S10  C09  C07  O06  179.50  30.0  1
 AZU  Var_06    H7   C04  C02  C01  -58.59  30.0  3
 AZU  Var_07    H4   C03  C02  C01  -61.02  30.0  3
 AZU  Var_08    H1   C01  C02  C03   59.12  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
 AZU  plan-1  S10  0.020
 AZU  plan-1  C11  0.020
 AZU  plan-1  N12  0.020
 AZU  plan-1  N13  0.020
 AZU  plan-1  C14  0.020
 AZU  plan-1  O15  0.020
 AZU  plan-1  N16  0.020
 AZU  plan-1  C17  0.020
 AZU  plan-1  O18  0.020
 AZU  plan-1  H14  0.020
 AZU  plan-1  H15  0.020
 AZU  plan-2  O06  0.020
 AZU  plan-2  C07  0.020
 AZU  plan-2  O08  0.020
 AZU  plan-2  C09  0.020

