# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 04:10:34 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: 4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N\N=C2/C(=O)Nc3ccc4[nH]nnc4c23)cc1
#
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
 42K  42K  4-[(2Z)-2-(7-oxidanylidene-3,6-dihydropyrrolo[3,2-e]benzotriazol-8-ylidene)hydrazinyl]benzenesulfonamide  ligand  36  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_42K
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
 42K  N1   N  NR15  0  -0.769  -3.9643  -2.4129  -0.0288
 42K  N2   N  NR15  0  -0.526  -4.9231   2.8922   0.0694
 42K  N3   N  N     0  -0.051  -3.6629   3.2818   0.0755
 42K  N4   N  N     0  -0.319  -2.8926   2.2565   0.0557
 42K  N6   N  NH1   0  -0.567   0.0549  -1.3519  -0.0134
 42K  N7   N  NC2   0  -0.886   6.0969   0.3501  -1.4861
 42K  OAC  O  OS    0  -0.669   6.4129  -0.2025   0.9098
 42K  OAD  O  OS    0  -0.654   5.5778   2.0896   0.3688
 42K  CAE  C  CR16  0  -0.327   2.4037  -1.7457  -0.0120
 42K  CAF  C  CR16  0  -0.308   1.5862   0.5314   0.0181
 42K  CAG  C  CR16  0  -0.205   3.7023  -1.2839   0.0014
 42K  CAH  C  CR16  0  -0.223   2.8904   0.9894   0.0331
 42K  CAI  C  CR16  0  -0.300  -6.0902   0.6461   0.0284
 42K  CAJ  C  CR16  0  -0.304  -5.7888  -0.7002   0.0035
 42K  CAQ  C  CR6   0   0.421   1.3371  -0.8416  -0.0030
 42K  CAR  C  CR6   0  -0.234   3.9445   0.0858   0.0235
 42K  CAS  C  CR5   0   0.530  -2.6061  -2.4434  -0.0302
 42K  CAT  C  CR5   0   0.035  -2.1741  -1.0158  -0.0051
 42K  CAU  C  CR56  0   0.349  -5.0158   1.5415   0.0443
 42K  CAV  C  CR56  0   0.364  -4.4486  -1.1066  -0.0053
 42K  CAW  C  CR56  0   0.080  -3.6745   1.1420   0.0355
 42K  CAX  C  CR56  0  -0.010  -3.3782  -0.2231   0.0099
 42K  SAY  S  S     0   1.359   5.6071   0.6651   0.0616
 42K  H1   H  HNR5  0   0.420  -4.5445  -3.2380  -0.0453
 42K  H2   H  HNR5  0   0.436  -5.6599   3.5816   0.0828
 42K  H4   H  HNC2  0   0.418   7.1098   0.3781  -1.5646
 42K  H5   H  HNC2  0   0.414   5.6801   0.9812  -2.1632
 42K  H6   H  HCR6  0   0.288   2.2149  -2.8118  -0.0252
 42K  H7   H  HCR6  0   0.289   0.7684   1.2373   0.0258
 42K  H8   H  HCR6  0   0.289   4.5169  -1.9954  -0.0042
 42K  H9   H  HCR6  0   0.286   3.0728   2.0548   0.0538
 42K  H10  H  HCR6  0   0.290  -7.1160   0.9869   0.0359
 42K  H11  H  HCR6  0   0.286  -6.5819  -1.4355  -0.0093
 42K  H3   H  HNH1  0   0.424  -0.0766  -2.3598  -0.0295
 42K  N5   N  N     0  -0.162  -0.9742  -0.5513   0.0017
 42K  OAB  O  O     0  -0.463  -1.8880  -3.4304  -0.0483

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
 42K  N7   SAY  single    1.654  0.020  1.654
 42K  OAC  SAY  double    1.456  0.020  1.456
 42K  SAY  OAD  double    1.458  0.020  1.458
 42K  SAY  CAR  single    1.761  0.020  1.761
 42K  CAR  CAG  aromatic  1.391  0.020  1.391
 42K  CAR  CAH  aromatic  1.388  0.020  1.388
 42K  CAG  CAE  aromatic  1.378  0.020  1.378
 42K  CAH  CAF  aromatic  1.382  0.020  1.382
 42K  CAE  CAQ  aromatic  1.398  0.020  1.398
 42K  CAF  CAQ  aromatic  1.396  0.020  1.396
 42K  CAQ  N6   single    1.380  0.020  1.380
 42K  N3   N4   aromatic  1.283  0.020  1.283
 42K  N3   N2   aromatic  1.319  0.020  1.319
 42K  N4   CAW  aromatic  1.362  0.020  1.362
 42K  N6   N5   single    1.304  0.020  1.304
 42K  N5   CAT  double    1.287  0.020  1.287
 42K  N2   CAU  aromatic  1.354  0.020  1.354
 42K  CAW  CAU  aromatic  1.400  0.020  1.400
 42K  CAW  CAX  aromatic  1.397  0.020  1.397
 42K  CAU  CAI  aromatic  1.399  0.020  1.399
 42K  CAT  CAX  single    1.442  0.020  1.442
 42K  CAT  CAS  single    1.492  0.020  1.492
 42K  CAX  CAV  aromatic  1.388  0.020  1.388
 42K  CAS  OAB  double    1.221  0.020  1.221
 42K  CAS  N1   single    1.359  0.020  1.359
 42K  CAI  CAJ  aromatic  1.380  0.020  1.380
 42K  CAV  CAJ  aromatic  1.400  0.020  1.400
 42K  CAV  N1   single    1.393  0.020  1.393
 42K  N1   H1   single    0.860  0.020  1.020
 42K  N2   H2   single    0.860  0.020  1.020
 42K  N7   H4   single    0.890  0.020  1.040
 42K  N7   H5   single    0.890  0.020  1.040
 42K  CAE  H6   single    0.930  0.020  1.080
 42K  CAF  H7   single    0.930  0.020  1.080
 42K  CAG  H8   single    0.930  0.020  1.080
 42K  CAH  H9   single    0.930  0.020  1.080
 42K  CAI  H10  single    0.930  0.020  1.080
 42K  CAJ  H11  single    0.930  0.020  1.080
 42K  N6   H3   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
 42K  H1   N1   CAV  124.55  3.000
 42K  H1   N1   CAS  123.82  3.000
 42K  CAV  N1   CAS  111.63  3.000
 42K  H2   N2   CAU  129.17  3.000
 42K  H2   N2   N3   119.72  3.000
 42K  CAU  N2   N3   111.10  3.000
 42K  N4   N3   N2   109.73  3.000
 42K  CAW  N4   N3   108.04  3.000
 42K  H3   N6   CAQ  119.15  3.000
 42K  H3   N6   N5   120.45  3.000
 42K  CAQ  N6   N5   120.40  3.000
 42K  H5   N7   H4   109.91  3.000
 42K  H5   N7   SAY  112.60  3.000
 42K  H4   N7   SAY  111.24  3.000
 42K  H6   CAE  CAQ  120.25  3.000
 42K  H6   CAE  CAG  119.62  3.000
 42K  CAQ  CAE  CAG  120.13  3.000
 42K  H7   CAF  CAQ  120.51  3.000
 42K  H7   CAF  CAH  119.85  3.000
 42K  CAQ  CAF  CAH  119.64  3.000
 42K  H8   CAG  CAR  121.11  3.000
 42K  H8   CAG  CAE  119.29  3.000
 42K  CAR  CAG  CAE  119.60  3.000
 42K  H9   CAH  CAR  120.89  3.000
 42K  H9   CAH  CAF  119.07  3.000
 42K  CAR  CAH  CAF  120.04  3.000
 42K  H10  CAI  CAU  121.81  3.000
 42K  H10  CAI  CAJ  121.00  3.000
 42K  CAU  CAI  CAJ  117.19  3.000
 42K  H11  CAJ  CAV  120.29  3.000
 42K  H11  CAJ  CAI  120.22  3.000
 42K  CAV  CAJ  CAI  119.49  3.000
 42K  CAF  CAQ  CAE  120.00  3.000
 42K  CAF  CAQ  N6   121.99  3.000
 42K  CAE  CAQ  N6   118.00  3.000
 42K  SAY  CAR  CAH  120.17  3.000
 42K  CAH  CAR  CAG  120.58  3.000
 42K  SAY  CAR  CAG  119.24  3.000
 42K  CAT  CAS  OAB  127.13  3.000
 42K  OAB  CAS  N1   127.32  3.000
 42K  CAT  CAS  N1   105.54  3.000
 42K  CAX  CAT  CAS  106.53  3.000
 42K  CAS  CAT  N5   127.99  3.000
 42K  CAX  CAT  N5   125.48  3.000
 42K  CAW  CAU  CAI  123.60  3.000
 42K  CAI  CAU  N2   133.74  3.000
 42K  CAW  CAU  N2   102.67  3.000
 42K  CAX  CAV  CAJ  123.59  3.000
 42K  CAJ  CAV  N1   127.21  3.000
 42K  CAX  CAV  N1   109.20  3.000
 42K  CAX  CAW  CAU  118.84  3.000
 42K  CAX  CAW  N4   132.71  3.000
 42K  CAU  CAW  N4   108.46  3.000
 42K  CAW  CAX  CAV  117.29  3.000
 42K  CAV  CAX  CAT  107.10  3.000
 42K  CAW  CAX  CAT  135.61  3.000
 42K  CAR  SAY  OAD  107.88  3.000
 42K  CAR  SAY  OAC  109.82  3.000
 42K  OAD  SAY  OAC  118.07  3.000
 42K  CAR  SAY  N7   101.34  3.000
 42K  OAD  SAY  N7   112.92  3.000
 42K  OAC  SAY  N7   105.53  3.000
 42K  CAT  N5   N6   120.95  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
 42K  CONST_01  CAW  N4   N3   N2      0.00   0.0  0
 42K  CONST_02  N4   CAW  CAU  N2      0.00   0.0  0
 42K  CONST_03  CAX  CAW  CAU  N2    180.00   0.0  0
 42K  CONST_04  CAJ  CAI  CAU  N2    180.00   0.0  0
 42K  CONST_05  CAU  CAW  N4   N3      0.00   0.0  0
 42K  CONST_06  CAX  CAW  N4   N3    180.00   0.0  0
 42K  CONST_07  CAW  CAU  N2   N3      0.00   0.0  0
 42K  CONST_08  CAI  CAU  N2   N3    180.00   0.0  0
 42K  CONST_09  CAU  N2   N3   N4      0.00   0.0  0
 42K  CONST_10  CAI  CAU  CAW  N4    180.00   0.0  0
 42K  CONST_11  CAV  CAX  CAW  N4    180.00   0.0  0
 42K  CONST_12  CAH  CAR  CAG  CAE     0.00   0.0  0
 42K  CONST_13  CAH  CAF  CAQ  CAE     0.00   0.0  0
 42K  CONST_14  CAG  CAR  CAH  CAF     0.00   0.0  0
 42K  CONST_15  CAG  CAE  CAQ  CAF     0.00   0.0  0
 42K  CONST_16  CAX  CAW  CAU  CAI     0.00   0.0  0
 42K  CONST_17  CAX  CAV  CAJ  CAI     0.00   0.0  0
 42K  CONST_18  CAW  CAU  CAI  CAJ     0.00   0.0  0
 42K  CONST_19  CAW  CAX  CAV  CAJ     0.00   0.0  0
 42K  CONST_20  CAR  CAG  CAE  CAQ     0.00   0.0  0
 42K  CONST_21  CAR  CAH  CAF  CAQ     0.00   0.0  0
 42K  CONST_22  CAV  CAX  CAW  CAU     0.00   0.0  0
 42K  CONST_23  CAV  CAJ  CAI  CAU     0.00   0.0  0
 42K  CONST_24  CAV  N1   CAS  CAT     0.00   0.0  0
 42K  CONST_25  CAG  CAE  CAQ  N6    180.00   0.0  0
 42K  CONST_26  CAH  CAF  CAQ  N6    180.00   0.0  0
 42K  CONST_27  SAY  CAR  CAG  CAE   180.00   0.0  0
 42K  CONST_28  SAY  CAR  CAH  CAF   180.00   0.0  0
 42K  CONST_29  CAV  N1   CAS  OAB   180.00   0.0  0
 42K  CONST_30  H11  CAJ  CAV  N1      0.00   0.0  0
 42K  CONST_31  H10  CAI  CAU  N2      0.00   0.0  0
 42K  CONST_32  H2   N2   N3   N4    180.00   0.0  0
 42K  CONST_33  H7   CAF  CAQ  CAE   180.00   0.0  0
 42K  CONST_34  H6   CAE  CAQ  CAF   180.00   0.0  0
 42K  CONST_35  H9   CAH  CAR  CAG   180.00   0.0  0
 42K  CONST_36  H8   CAG  CAR  CAH   180.00   0.0  0
 42K  CONST_37  H1   N1   CAS  CAT   180.00   0.0  0
 42K  CONST_38  CAE  CAQ  N6   N5    180.00   0.0  0
 42K  CONST_39  CAF  CAQ  N6   N5      0.00   0.0  0
 42K  CONST_40  CAT  N5   N6   CAQ   180.00   0.0  0
 42K  CONST_41  H3   N6   CAQ  CAE     0.00   0.0  0
 42K  Var_01    CAX  CAT  N5   N6   -179.99  30.0  2
 42K  Var_02    CAG  CAR  SAY  N7     73.22  30.0  2
 42K  Var_03    H4   N7   SAY  CAR  -163.69  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
 42K  plan-1  N6   0.020
 42K  plan-1  CAE  0.020
 42K  plan-1  CAF  0.020
 42K  plan-1  CAG  0.020
 42K  plan-1  CAH  0.020
 42K  plan-1  CAQ  0.020
 42K  plan-1  CAR  0.020
 42K  plan-1  SAY  0.020
 42K  plan-1  H6   0.020
 42K  plan-1  H7   0.020
 42K  plan-1  H8   0.020
 42K  plan-1  H9   0.020
 42K  plan-2  N1   0.020
 42K  plan-2  N2   0.020
 42K  plan-2  N3   0.020
 42K  plan-2  N4   0.020
 42K  plan-2  CAI  0.020
 42K  plan-2  CAJ  0.020
 42K  plan-2  CAS  0.020
 42K  plan-2  CAT  0.020
 42K  plan-2  CAU  0.020
 42K  plan-2  CAV  0.020
 42K  plan-2  CAW  0.020
 42K  plan-2  CAX  0.020
 42K  plan-2  H1   0.020
 42K  plan-2  H2   0.020
 42K  plan-2  H10  0.020
 42K  plan-2  H11  0.020
 42K  plan-2  N5   0.020
 42K  plan-2  OAB  0.020
 42K  plan-3  N6   0.020
 42K  plan-3  CAQ  0.020
 42K  plan-3  H3   0.020
 42K  plan-3  N5   0.020

