# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:31:11 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(c1Oc2ccccc2)c3ccc4nnc(C)n4n3
#
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
 7E7  7E7  3-methyl-6-(1-methyl-5-phenoxy-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine  ligand  37  23  .  2022-07-23  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_7E7
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
 7E7  C4   C  CR16  0  -0.248  -1.7350  -3.5414  -0.3773
 7E7  C5   C  CR16  0  -0.325  -1.7521  -2.3426  -1.0728
 7E7  C6   C  CR6   0   0.399  -1.7744  -1.1493  -0.3664
 7E7  C8   C  CR5   0   0.601  -1.7024   1.1962  -0.5589
 7E7  C10  C  CR15  0  -0.089  -1.1719   3.1360   0.3068
 7E7  N12  N  NR5   0  -0.303  -2.7701   2.0020  -0.4820
 7E7  C13  C  CR6   0   0.236   0.7585   1.4462   0.0690
 7E7  C15  C  CR16  0  -0.267   3.0719   1.9625   0.5617
 7E7  C21  C  CR56  0   0.463   3.3318   0.5941   0.3138
 7E7  C1   C  CR16  0  -0.326  -1.7893  -1.1366   1.0187
 7E7  C14  C  CR16  0  -0.283   1.7903   2.3777   0.4427
 7E7  C19  C  CR5   0   0.402   2.7597  -1.4414  -0.1984
 7E7  C2   C  CR16  0  -0.249  -1.7675  -2.3471   1.7003
 7E7  C23  C  CH3   0  -0.525  -4.1341   1.6922  -0.8471
 7E7  C3   C  CR16  0  -0.268  -1.7384  -3.5514   1.0121
 7E7  C9   C  CR5   0  -0.207  -0.6143   1.8933  -0.0546
 7E7  N11  N  N     0  -0.274  -2.4592   3.1874   0.0478
 7E7  N16  N  N     0  -0.270   0.9951   0.1889  -0.1688
 7E7  N17  N  N     0  -0.343   4.4151  -0.1434   0.3495
 7E7  N18  N  N     0  -0.322   4.0478  -1.4020   0.0318
 7E7  N20  N  N     0  -0.375   2.2633  -0.1894  -0.0333
 7E7  O7   O  O2    0  -0.495  -1.8018  -0.0065  -1.1325
 7E7  H1   H  HCR6  0   0.262  -1.7139  -4.4721  -0.9292
 7E7  H2   H  HCR6  0   0.271  -1.7425  -2.3321  -2.1552
 7E7  H3   H  HCR5  0   0.275  -0.6759   3.9880   0.7465
 7E7  H4   H  HCR6  0   0.302   3.8769   2.6302   0.8339
 7E7  H5   H  HCH3  0   0.267   1.1274  -2.7593   0.1599
 7E7  H6   H  HCH3  0   0.263   1.4666  -2.4797  -1.5375
 7E7  H7   H  HCH3  0   0.267   2.5518  -3.5032  -0.5861
 7E7  H8   H  HCR6  0   0.278  -1.8122  -0.2090   1.5769
 7E7  H9   H  HCR6  0   0.287   1.5341   3.4123   0.6181
 7E7  H10  H  HCR6  0   0.264  -1.7745  -2.3399   2.7823
 7E7  H11  H  HCH3  0   0.267  -4.6627   1.2335  -0.0127
 7E7  H12  H  HCH3  0   0.275  -4.6321   2.6164  -1.1231
 7E7  H13  H  HCH3  0   0.268  -4.1497   1.0156  -1.6966
 7E7  H14  H  HCR6  0   0.257  -1.7212  -4.4881   1.5528
 7E7  C22  C  CH3   0  -0.733   1.9323  -2.6105  -0.5605

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
 7E7  C4   C3   aromatic  1.389  0.020  1.389
 7E7  C4   C5   aromatic  1.386  0.020  1.386
 7E7  C3   C2   aromatic  1.387  0.020  1.387
 7E7  C5   C6   aromatic  1.387  0.020  1.387
 7E7  C2   C1   aromatic  1.389  0.020  1.389
 7E7  C6   C1   aromatic  1.385  0.020  1.385
 7E7  C6   O7   single    1.376  0.020  1.376
 7E7  C22  C19  single    1.477  0.020  1.477
 7E7  O7   C8   single    1.336  0.020  1.336
 7E7  C23  N12  single    1.446  0.020  1.446
 7E7  C19  N18  aromatic  1.309  0.020  1.309
 7E7  C19  N20  aromatic  1.357  0.020  1.357
 7E7  C8   N12  aromatic  1.340  0.020  1.340
 7E7  C8   C9   aromatic  1.387  0.020  1.387
 7E7  N12  N11  aromatic  1.335  0.020  1.335
 7E7  N16  N20  aromatic  1.330  0.020  1.330
 7E7  N16  C13  aromatic  1.301  0.020  1.301
 7E7  N18  N17  aromatic  1.349  0.020  1.349
 7E7  N20  C21  aromatic  1.370  0.020  1.370
 7E7  C9   C13  single    1.449  0.020  1.449
 7E7  C9   C10  aromatic  1.409  0.020  1.409
 7E7  C13  C14  aromatic  1.439  0.020  1.439
 7E7  N17  C21  aromatic  1.311  0.020  1.311
 7E7  N11  C10  aromatic  1.314  0.020  1.314
 7E7  C21  C15  aromatic  1.415  0.020  1.415
 7E7  C14  C15  aromatic  1.352  0.020  1.352
 7E7  C4   H1   single    0.930  0.020  1.080
 7E7  C5   H2   single    0.930  0.020  1.080
 7E7  C10  H3   single    0.930  0.020  1.080
 7E7  C15  H4   single    0.930  0.020  1.080
 7E7  C22  H5   single    0.970  0.020  1.090
 7E7  C22  H6   single    0.970  0.020  1.090
 7E7  C22  H7   single    0.970  0.020  1.090
 7E7  C1   H8   single    0.930  0.020  1.080
 7E7  C14  H9   single    0.930  0.020  1.080
 7E7  C2   H10  single    0.930  0.020  1.080
 7E7  C23  H11  single    0.970  0.020  1.090
 7E7  C23  H12  single    0.970  0.020  1.090
 7E7  C23  H13  single    0.970  0.020  1.090
 7E7  C3   H14  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
 7E7  H1   C4   C3   120.26  3.000
 7E7  H1   C4   C5   119.22  3.000
 7E7  C3   C4   C5   120.53  3.000
 7E7  H2   C5   C6   120.07  3.000
 7E7  H2   C5   C4   120.67  3.000
 7E7  C6   C5   C4   119.26  3.000
 7E7  O7   C6   C1   123.28  3.000
 7E7  O7   C6   C5   115.55  3.000
 7E7  C1   C6   C5   121.16  3.000
 7E7  O7   C8   C9   131.82  3.000
 7E7  C9   C8   N12  107.57  3.000
 7E7  O7   C8   N12  120.44  3.000
 7E7  H3   C10  N11  119.97  3.000
 7E7  H3   C10  C9   128.22  3.000
 7E7  N11  C10  C9   111.81  3.000
 7E7  N11  N12  C23  120.68  3.000
 7E7  N11  N12  C8   111.79  3.000
 7E7  C23  N12  C8   127.48  3.000
 7E7  N16  C13  C9   117.05  3.000
 7E7  C9   C13  C14  120.10  3.000
 7E7  N16  C13  C14  122.85  3.000
 7E7  H4   C15  C14  122.58  3.000
 7E7  H4   C15  C21  120.32  3.000
 7E7  C14  C15  C21  117.10  3.000
 7E7  N20  C21  N17  109.26  3.000
 7E7  N17  C21  C15  133.71  3.000
 7E7  N20  C21  C15  117.03  3.000
 7E7  H8   C1   C2   119.59  3.000
 7E7  H8   C1   C6   121.57  3.000
 7E7  C2   C1   C6   118.84  3.000
 7E7  H9   C14  C15  120.29  3.000
 7E7  H9   C14  C13  119.48  3.000
 7E7  C15  C14  C13  120.23  3.000
 7E7  N20  C19  N18  108.11  3.000
 7E7  N20  C19  C22  123.71  3.000
 7E7  N18  C19  C22  128.17  3.000
 7E7  H10  C2   C3   120.13  3.000
 7E7  H10  C2   C1   118.99  3.000
 7E7  C3   C2   C1   120.88  3.000
 7E7  H13  C23  H12  108.96  3.000
 7E7  H13  C23  H11  109.26  3.000
 7E7  H12  C23  H11  109.32  3.000
 7E7  H13  C23  N12  110.15  3.000
 7E7  H12  C23  N12  108.34  3.000
 7E7  H11  C23  N12  110.78  3.000
 7E7  H14  C3   C2   120.27  3.000
 7E7  H14  C3   C4   120.40  3.000
 7E7  C2   C3   C4   119.33  3.000
 7E7  C13  C9   C10  128.69  3.000
 7E7  C10  C9   C8   103.06  3.000
 7E7  C13  C9   C8   128.25  3.000
 7E7  N12  N11  C10  105.76  3.000
 7E7  N20  N16  C13  115.43  3.000
 7E7  N18  N17  C21  107.06  3.000
 7E7  N17  N18  C19  109.72  3.000
 7E7  N16  N20  C19  126.78  3.000
 7E7  N16  N20  C21  127.36  3.000
 7E7  C19  N20  C21  105.86  3.000
 7E7  C8   O7   C6   120.46  3.000
 7E7  H7   C22  H6   108.72  3.000
 7E7  H7   C22  H5   108.91  3.000
 7E7  H6   C22  H5   107.05  3.000
 7E7  H7   C22  C19  109.66  3.000
 7E7  H6   C22  C19  111.35  3.000
 7E7  H5   C22  C19  111.07  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
 7E7  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 7E7  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 7E7  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 7E7  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 7E7  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 7E7  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 7E7  CONST_07  C10  N11  N12  C8      0.00   0.0  0
 7E7  CONST_08  N16  C13  C9   C8      0.00   0.0  0
 7E7  CONST_09  C14  C13  C9   C8    180.00   0.0  0
 7E7  CONST_10  N11  C10  C9   C8      0.00   0.0  0
 7E7  CONST_11  N12  C8   C9   C10     0.00   0.0  0
 7E7  CONST_12  N16  C13  C9   C10   180.00   0.0  0
 7E7  CONST_13  C14  C13  C9   C10     0.00   0.0  0
 7E7  CONST_14  C13  C9   C8   N12   180.00   0.0  0
 7E7  CONST_15  C9   C10  N11  N12     0.00   0.0  0
 7E7  CONST_16  C19  N20  N16  C13   180.00   0.0  0
 7E7  CONST_17  C21  N20  N16  C13     0.00   0.0  0
 7E7  CONST_18  N11  C10  C9   C13   180.00   0.0  0
 7E7  CONST_19  C21  C15  C14  C13     0.00   0.0  0
 7E7  CONST_20  C19  N20  C21  C15   180.00   0.0  0
 7E7  CONST_21  N16  N20  C21  C15     0.00   0.0  0
 7E7  CONST_22  N18  N17  C21  C15   180.00   0.0  0
 7E7  CONST_23  N16  C13  C14  C15     0.00   0.0  0
 7E7  CONST_24  C9   C13  C14  C15   180.00   0.0  0
 7E7  CONST_25  N18  C19  N20  C21     0.00   0.0  0
 7E7  CONST_26  C19  N18  N17  C21     0.00   0.0  0
 7E7  CONST_27  N20  N16  C13  C14     0.00   0.0  0
 7E7  CONST_28  N20  C21  C15  C14     0.00   0.0  0
 7E7  CONST_29  N17  C21  C15  C14   180.00   0.0  0
 7E7  CONST_30  N17  C21  N20  C19     0.00   0.0  0
 7E7  CONST_31  N11  N12  C8   C9      0.00   0.0  0
 7E7  CONST_32  N20  N16  C13  C9    180.00   0.0  0
 7E7  CONST_33  N18  C19  N20  N16   180.00   0.0  0
 7E7  CONST_34  N17  C21  N20  N16   180.00   0.0  0
 7E7  CONST_35  N20  C19  N18  N17     0.00   0.0  0
 7E7  CONST_36  N20  C21  N17  N18     0.00   0.0  0
 7E7  CONST_37  O7   C6   C5   C4    180.00   0.0  0
 7E7  CONST_38  O7   C8   C9   C10   180.00   0.0  0
 7E7  CONST_39  C23  N12  N11  C10   180.00   0.0  0
 7E7  CONST_40  O7   C8   C9   C13     0.00   0.0  0
 7E7  CONST_41  C22  C19  N20  C21   180.00   0.0  0
 7E7  CONST_42  N17  N18  C19  C22   180.00   0.0  0
 7E7  CONST_43  N16  N20  C19  C22     0.00   0.0  0
 7E7  CONST_44  O7   C6   C1   C2    180.00   0.0  0
 7E7  CONST_45  C9   C8   N12  C23   180.00   0.0  0
 7E7  CONST_46  O7   C8   N12  N11   180.00   0.0  0
 7E7  CONST_47  H10  C2   C3   C4    180.00   0.0  0
 7E7  CONST_48  H14  C3   C4   C5    180.00   0.0  0
 7E7  CONST_49  H8   C1   C6   C5    180.00   0.0  0
 7E7  CONST_50  H1   C4   C5   C6    180.00   0.0  0
 7E7  CONST_51  H3   C10  C9   C8    180.00   0.0  0
 7E7  CONST_52  H4   C15  C14  C13   180.00   0.0  0
 7E7  CONST_53  H9   C14  C15  C21   180.00   0.0  0
 7E7  CONST_54  H2   C5   C6   C1    180.00   0.0  0
 7E7  Var_01    N12  C8   O7   C6   -107.74  30.0  2
 7E7  Var_02    C1   C6   O7   C8      7.12  30.0  1
 7E7  Var_03    H11  C23  N12  C8     87.03  30.0  2
 7E7  Var_04    H5   C22  C19  N18   122.30  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
 7E7  plan-1  C8   0.020
 7E7  plan-1  C10  0.020
 7E7  plan-1  N12  0.020
 7E7  plan-1  C13  0.020
 7E7  plan-1  C23  0.020
 7E7  plan-1  C9   0.020
 7E7  plan-1  N11  0.020
 7E7  plan-1  O7   0.020
 7E7  plan-1  H3   0.020
 7E7  plan-2  C4   0.020
 7E7  plan-2  C5   0.020
 7E7  plan-2  C6   0.020
 7E7  plan-2  C1   0.020
 7E7  plan-2  C2   0.020
 7E7  plan-2  C3   0.020
 7E7  plan-2  O7   0.020
 7E7  plan-2  H1   0.020
 7E7  plan-2  H2   0.020
 7E7  plan-2  H8   0.020
 7E7  plan-2  H10  0.020
 7E7  plan-2  H14  0.020
 7E7  plan-3  C13  0.020
 7E7  plan-3  C15  0.020
 7E7  plan-3  C21  0.020
 7E7  plan-3  C14  0.020
 7E7  plan-3  C19  0.020
 7E7  plan-3  C9   0.020
 7E7  plan-3  N16  0.020
 7E7  plan-3  N17  0.020
 7E7  plan-3  N18  0.020
 7E7  plan-3  N20  0.020
 7E7  plan-3  H4   0.020
 7E7  plan-3  H9   0.020
 7E7  plan-3  C22  0.020

