# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 06:56:16 2020
#   Inital geometry file: a 87 line input string
#   Ligand name: 4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NCCc2ccc(O)cc2)c3nncn3n1
#
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
 28C  28C  4-{2-[(6-methyl[1,2,4]triazolo[4,3-b]pyridazin-8-yl)amino]ethyl}phenol  ligand  35  20  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_28C
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
 28C  CAA  C  CH3   0  -0.733   3.0753   3.5358  -0.0290
 28C  CAP  C  CR6   0   0.233   3.0767   2.0405  -0.0284
 28C  CAH  C  CR16  0  -0.418   1.8341   1.3552  -0.0201
 28C  NAM  N  N     0  -0.303   4.2470   1.4635  -0.0350
 28C  NAT  N  N     0  -0.346   4.1858   0.1206  -0.0325
 28C  CAG  C  CR15  0   0.059   5.2202  -0.7511  -0.0374
 28C  NAK  N  N     0  -0.311   4.7587  -1.9733  -0.0326
 28C  NAL  N  N     0  -0.342   3.4133  -1.9273  -0.0247
 28C  CAS  C  CR56  0   0.409   3.0745  -0.6597  -0.0246
 28C  CAR  C  CR6   0   0.415   1.7928  -0.0232  -0.0187
 28C  NAN  N  NH1   0  -0.682   0.6958  -0.7807  -0.0127
 28C  CAI  C  CH2   0  -0.248  -0.6429  -0.2369   0.0046
 28C  CAJ  C  CH2   0  -0.559  -1.6750  -1.3573   0.0011
 28C  CAQ  C  CR6   0   0.099  -3.0730  -0.8064   0.0277
 28C  CAE  C  CR16  0  -0.291  -3.7199  -0.5443   1.2332
 28C  CAC  C  CR16  0  -0.323  -4.9937  -0.0001   1.2700
 28C  CAO  C  CR6   0   0.339  -5.6552   0.2995   0.0813
 28C  OAB  O  OH1   0  -0.634  -6.8949   0.8254   0.1630
 28C  CAD  C  CR16  0  -0.369  -5.0240   0.0443  -1.1331
 28C  CAF  C  CR16  0  -0.291  -3.7482  -0.5005  -1.1494
 28C  H1   H  HCH3  0   0.258   2.5683   3.9166   0.8583
 28C  H2   H  HCH3  0   0.257   4.0891   3.9290  -0.0458
 28C  H3   H  HCH3  0   0.258   2.5377   3.9169  -0.8978
 28C  H4   H  HCR6  0   0.285   0.9268   1.9428  -0.0162
 28C  H5   H  HCR5  0   0.308   6.2540  -0.4474  -0.0440
 28C  H6   H  HNH1  0   0.408   0.8112  -1.7819  -0.0059
 28C  H7   H  HCH2  0   0.246  -0.7783   0.3913   0.8916
 28C  H8   H  HCH2  0   0.246  -0.7924   0.4091  -0.8669
 28C  H9   H  HCH2  0   0.260  -1.5320  -1.9774  -0.8879
 28C  H10  H  HCH2  0   0.260  -1.5099  -2.0024   0.8683
 28C  H11  H  HCR6  0   0.250  -3.2234  -0.7739   2.1689
 28C  H12  H  HCR6  0   0.261  -5.4790   0.1907   2.2192
 28C  H13  H  HOH1  0   0.473  -7.2495   0.9864  -0.7183
 28C  H14  H  HCR6  0   0.269  -5.5261   0.2646  -2.0684
 28C  H15  H  HCR6  0   0.252  -3.2759  -0.6949  -2.1054

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
 28C  CAG  NAK  aromatic  1.306  0.020  1.306
 28C  CAG  NAT  aromatic  1.353  0.020  1.353
 28C  NAK  NAL  aromatic  1.346  0.020  1.346
 28C  NAT  NAM  aromatic  1.344  0.020  1.344
 28C  NAT  CAS  aromatic  1.358  0.020  1.358
 28C  NAL  CAS  aromatic  1.312  0.020  1.312
 28C  NAM  CAP  aromatic  1.305  0.020  1.305
 28C  CAS  CAR  aromatic  1.431  0.020  1.431
 28C  CAP  CAA  single    1.495  0.020  1.495
 28C  CAP  CAH  aromatic  1.419  0.020  1.419
 28C  CAR  CAH  aromatic  1.379  0.020  1.379
 28C  CAR  NAN  single    1.333  0.020  1.333
 28C  NAN  CAI  single    1.445  0.020  1.445
 28C  CAI  CAJ  single    1.523  0.020  1.523
 28C  CAJ  CAQ  single    1.503  0.020  1.503
 28C  CAQ  CAF  aromatic  1.391  0.020  1.391
 28C  CAQ  CAE  aromatic  1.393  0.020  1.393
 28C  CAF  CAD  aromatic  1.387  0.020  1.387
 28C  CAE  CAC  aromatic  1.386  0.020  1.386
 28C  CAD  CAO  aromatic  1.392  0.020  1.392
 28C  CAC  CAO  aromatic  1.393  0.020  1.393
 28C  CAO  OAB  single    1.349  0.020  1.349
 28C  CAA  H1   single    0.970  0.020  1.090
 28C  CAA  H2   single    0.970  0.020  1.090
 28C  CAA  H3   single    0.970  0.020  1.090
 28C  CAH  H4   single    0.930  0.020  1.080
 28C  CAG  H5   single    0.930  0.020  1.080
 28C  NAN  H6   single    0.860  0.020  1.020
 28C  CAI  H7   single    0.970  0.020  1.090
 28C  CAI  H8   single    0.970  0.020  1.090
 28C  CAJ  H9   single    0.970  0.020  1.090
 28C  CAJ  H10  single    0.970  0.020  1.090
 28C  CAE  H11  single    0.930  0.020  1.080
 28C  CAC  H12  single    0.930  0.020  1.080
 28C  OAB  H13  single    0.850  0.020  0.980
 28C  CAD  H14  single    0.930  0.020  1.080
 28C  CAF  H15  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
 28C  H3   CAA  H2   108.71  3.000
 28C  H3   CAA  H1   107.28  3.000
 28C  H2   CAA  H1   108.64  3.000
 28C  H3   CAA  CAP  110.51  3.000
 28C  H2   CAA  CAP  111.14  3.000
 28C  H1   CAA  CAP  110.45  3.000
 28C  NAM  CAP  CAH  124.88  3.000
 28C  CAH  CAP  CAA  118.82  3.000
 28C  NAM  CAP  CAA  116.30  3.000
 28C  H4   CAH  CAR  121.21  3.000
 28C  H4   CAH  CAP  118.20  3.000
 28C  CAR  CAH  CAP  120.59  3.000
 28C  NAT  NAM  CAP  113.63  3.000
 28C  CAS  NAT  CAG  104.81  3.000
 28C  CAS  NAT  NAM  127.69  3.000
 28C  CAG  NAT  NAM  127.51  3.000
 28C  H5   CAG  NAK  127.06  3.000
 28C  H5   CAG  NAT  123.51  3.000
 28C  NAK  CAG  NAT  109.43  3.000
 28C  NAL  NAK  CAG  108.73  3.000
 28C  CAS  NAL  NAK  106.92  3.000
 28C  CAR  CAS  NAL  131.37  3.000
 28C  CAR  CAS  NAT  118.51  3.000
 28C  NAL  CAS  NAT  110.11  3.000
 28C  NAN  CAR  CAS  118.96  3.000
 28C  NAN  CAR  CAH  126.34  3.000
 28C  CAS  CAR  CAH  114.69  3.000
 28C  H6   NAN  CAI  118.68  3.000
 28C  H6   NAN  CAR  118.05  3.000
 28C  CAI  NAN  CAR  123.27  3.000
 28C  H8   CAI  H7   106.82  3.000
 28C  H8   CAI  CAJ  109.85  3.000
 28C  H7   CAI  CAJ  109.87  3.000
 28C  H8   CAI  NAN  109.81  3.000
 28C  H7   CAI  NAN  109.88  3.000
 28C  CAJ  CAI  NAN  110.54  3.000
 28C  H10  CAJ  H9   106.90  3.000
 28C  H10  CAJ  CAQ  110.04  3.000
 28C  H9   CAJ  CAQ  110.12  3.000
 28C  H10  CAJ  CAI  109.26  3.000
 28C  H9   CAJ  CAI  109.29  3.000
 28C  CAQ  CAJ  CAI  111.13  3.000
 28C  CAF  CAQ  CAE  117.74  3.000
 28C  CAE  CAQ  CAJ  121.08  3.000
 28C  CAF  CAQ  CAJ  121.14  3.000
 28C  H11  CAE  CAC  118.78  3.000
 28C  H11  CAE  CAQ  119.64  3.000
 28C  CAC  CAE  CAQ  121.59  3.000
 28C  H12  CAC  CAO  119.82  3.000
 28C  H12  CAC  CAE  120.29  3.000
 28C  CAO  CAC  CAE  119.89  3.000
 28C  CAD  CAO  OAB  122.75  3.000
 28C  OAB  CAO  CAC  117.94  3.000
 28C  CAD  CAO  CAC  119.31  3.000
 28C  H13  OAB  CAO  110.36  3.000
 28C  H14  CAD  CAF  119.70  3.000
 28C  H14  CAD  CAO  120.35  3.000
 28C  CAF  CAD  CAO  119.95  3.000
 28C  H15  CAF  CAD  118.79  3.000
 28C  H15  CAF  CAQ  119.70  3.000
 28C  CAD  CAF  CAQ  121.51  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
 28C  CONST_01  CAG  NAT  NAM  CAP  180.00   0.0  0
 28C  CONST_02  CAS  NAT  NAM  CAP    0.00   0.0  0
 28C  CONST_03  CAS  CAR  CAH  CAP    0.00   0.0  0
 28C  CONST_04  NAT  NAM  CAP  CAH    0.00   0.0  0
 28C  CONST_05  NAT  CAS  CAR  CAH    0.00   0.0  0
 28C  CONST_06  NAL  CAS  CAR  CAH  180.00   0.0  0
 28C  CONST_07  NAK  CAG  NAT  NAM  180.00   0.0  0
 28C  CONST_08  NAL  CAS  NAT  NAM  180.00   0.0  0
 28C  CONST_09  CAR  CAS  NAT  NAM    0.00   0.0  0
 28C  CONST_10  CAR  CAH  CAP  NAM    0.00   0.0  0
 28C  CONST_11  NAL  NAK  CAG  NAT    0.00   0.0  0
 28C  CONST_12  NAK  NAL  CAS  NAT    0.00   0.0  0
 28C  CONST_13  CAS  NAL  NAK  CAG    0.00   0.0  0
 28C  CONST_14  NAL  CAS  NAT  CAG    0.00   0.0  0
 28C  CONST_15  CAR  CAS  NAT  CAG  180.00   0.0  0
 28C  CONST_16  CAS  NAT  CAG  NAK    0.00   0.0  0
 28C  CONST_17  CAR  CAS  NAL  NAK  180.00   0.0  0
 28C  CONST_18  CAO  CAD  CAF  CAQ    0.00   0.0  0
 28C  CONST_19  CAO  CAC  CAE  CAQ    0.00   0.0  0
 28C  CONST_20  CAD  CAF  CAQ  CAE    0.00   0.0  0
 28C  CONST_21  CAD  CAO  CAC  CAE    0.00   0.0  0
 28C  CONST_22  CAF  CAQ  CAE  CAC    0.00   0.0  0
 28C  CONST_23  CAF  CAD  CAO  CAC    0.00   0.0  0
 28C  CONST_24  NAT  NAM  CAP  CAA  180.00   0.0  0
 28C  CONST_25  CAR  CAH  CAP  CAA  180.00   0.0  0
 28C  CONST_26  NAN  CAR  CAH  CAP  180.00   0.0  0
 28C  CONST_27  NAN  CAR  CAS  NAT  180.00   0.0  0
 28C  CONST_28  NAN  CAR  CAS  NAL    0.00   0.0  0
 28C  CONST_29  CAD  CAF  CAQ  CAJ  180.00   0.0  0
 28C  CONST_30  CAC  CAE  CAQ  CAJ  180.00   0.0  0
 28C  CONST_31  OAB  CAO  CAC  CAE  180.00   0.0  0
 28C  CONST_32  CAF  CAD  CAO  OAB  180.00   0.0  0
 28C  CONST_33  H5   CAG  NAT  NAM    0.00   0.0  0
 28C  CONST_34  H4   CAH  CAP  NAM  180.00   0.0  0
 28C  CONST_35  H14  CAD  CAF  CAQ  180.00   0.0  0
 28C  CONST_36  H12  CAC  CAE  CAQ  180.00   0.0  0
 28C  CONST_37  H15  CAF  CAQ  CAE  180.00   0.0  0
 28C  CONST_38  H11  CAE  CAC  CAO  180.00   0.0  0
 28C  CONST_39  CAI  NAN  CAR  CAH    0.00   0.0  0
 28C  CONST_40  CAI  NAN  CAR  CAS  180.00   0.0  0
 28C  CONST_41  H6   NAN  CAR  CAH  180.00   0.0  0
 28C  Var_01    CAF  CAQ  CAJ  CAI   88.75  30.0  2
 28C  Var_02    H1   CAA  CAP  CAH   59.91  30.0  2
 28C  Var_03    CAJ  CAI  NAN  CAR  179.75  30.0  3
 28C  Var_04    CAQ  CAJ  CAI  NAN  179.65  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
 28C  plan-1  CAJ  0.020
 28C  plan-1  CAQ  0.020
 28C  plan-1  CAE  0.020
 28C  plan-1  CAC  0.020
 28C  plan-1  CAO  0.020
 28C  plan-1  OAB  0.020
 28C  plan-1  CAD  0.020
 28C  plan-1  CAF  0.020
 28C  plan-1  H11  0.020
 28C  plan-1  H12  0.020
 28C  plan-1  H14  0.020
 28C  plan-1  H15  0.020
 28C  plan-2  CAA  0.020
 28C  plan-2  CAP  0.020
 28C  plan-2  CAH  0.020
 28C  plan-2  NAM  0.020
 28C  plan-2  NAT  0.020
 28C  plan-2  CAG  0.020
 28C  plan-2  NAK  0.020
 28C  plan-2  NAL  0.020
 28C  plan-2  CAS  0.020
 28C  plan-2  CAR  0.020
 28C  plan-2  NAN  0.020
 28C  plan-2  H4   0.020
 28C  plan-2  H5   0.020
 28C  plan-3  CAR  0.020
 28C  plan-3  NAN  0.020
 28C  plan-3  CAI  0.020
 28C  plan-3  H6   0.020

