# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 10:57:55 2020
#   Inital geometry file: a 132 line input string
#   Ligand name: 6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1nnc(NC(=O)C2CC2)cc1Nc3cccc(c4ncn(C)n4)c3OC
#
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
 LB7  LB7  6-[(cyclopropanecarbonyl)amino]-4-{[2-methoxy-3-(1-methyl-1H-1,2,4-triazol-3-yl)phenyl]amino}-N-methylpyridazine-3-carboxamide  ligand  53  31  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LB7
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
 LB7  C13  C  C     0   0.590   6.1466   0.7144  -0.2228
 LB7  C18  C  CH3   0  -0.505  -8.2145   0.4493   0.3275
 LB7  C17  C  CR15  0   0.094  -6.3702   0.3933  -1.3685
 LB7  C16  C  CH3   0  -0.414  -2.7826   2.6333  -1.1795
 LB7  C15  C  CR5   0   0.302  -4.7711   0.2536  -0.0347
 LB7  C19  C  CH2   0  -0.463   8.3207   1.8962   0.4423
 LB7  C20  C  CH2   0  -0.463   8.4923   1.4325  -0.9549
 LB7  C11  C  CR6   0  -0.048  -3.4260   0.1058   0.5328
 LB7  C12  C  CR6   0   0.289  -2.2880   0.6076  -0.1025
 LB7  C1   C  CR6   0   0.037   1.4727  -1.1147  -0.2673
 LB7  N1   N  N     0  -0.252   2.6597  -1.6758  -0.2604
 LB7  N2   N  N     0  -0.315   3.7750  -0.9888  -0.3099
 LB7  C2   C  CR6   0   0.502   3.6901   0.3328  -0.3838
 LB7  C3   C  CR16  0  -0.428   2.4802   1.0217  -0.3593
 LB7  C4   C  CR6   0   0.386   1.3063   0.2954  -0.2717
 LB7  N3   N  NH1   0  -0.747   4.8515   1.0793  -0.4897
 LB7  N4   N  NH1   0  -0.769   0.1037   0.9188  -0.1960
 LB7  N5   N  NH1   0  -0.604   0.3324  -3.1162   0.4007
 LB7  O1   O  O     0  -0.469  -0.5327  -1.8704  -1.2716
 LB7  C6   C  CH3   0  -0.516  -0.7114  -4.1121   0.3836
 LB7  C7   C  CR6   0   0.226  -1.0254   0.4110   0.4667
 LB7  C8   C  CR16  0  -0.288  -0.9024  -0.2697   1.6709
 LB7  C9   C  CR16  0  -0.241  -2.0295  -0.7763   2.2983
 LB7  C10  C  CR16  0  -0.306  -3.2777  -0.5926   1.7332
 LB7  C14  C  CH1   0  -0.444   7.1182   1.8125  -0.4632
 LB7  O3   O  O     0  -0.449   6.4785  -0.3835   0.1719
 LB7  N6   N  N     0  -0.276  -5.8367   0.2948   0.7415
 LB7  N7   N  NR5   0  -0.246  -6.8453   0.3827  -0.1222
 LB7  N8   N  N     0  -0.457  -5.0597   0.3130  -1.3546
 LB7  H17  H  HCH3  0   0.268  -8.4816  -0.4639   0.8545
 LB7  H16  H  HCH3  0   0.268  -8.3492   1.3017   0.9892
 LB7  H18  H  HCH3  0   0.265  -8.8607   0.5640  -0.5374
 LB7  H15  H  HCR5  0   0.300  -7.0033   0.4575  -2.2404
 LB7  H12  H  HCH3  0   0.228  -3.8057   2.7196  -0.8082
 LB7  H14  H  HCH3  0   0.222  -2.1248   3.2158  -0.5283
 LB7  H13  H  HCH3  0   0.244  -2.7410   3.0508  -2.1831
 LB7  H19  H  HCH2  0   0.261   8.3937   1.1664   1.2380
 LB7  H20  H  HCH2  0   0.267   8.6578   2.8898   0.7050
 LB7  H21  H  HCH2  0   0.267   8.9511   2.0994  -1.6723
 LB7  H22  H  HCH2  0   0.261   8.6815   0.3810  -1.1258
 LB7  H4   H  HCR6  0   0.299   2.4611   2.1048  -0.3709
 LB7  H5   H  HNH1  0   0.425   4.7071   2.0502  -0.7208
 LB7  H6   H  HNH1  0   0.408   0.1136   1.9097  -0.3857
 LB7  H7   H  HNH1  0   0.408   1.0765  -3.2041   1.0723
 LB7  H2   H  HCH3  0   0.253  -0.4953  -4.8491   1.1511
 LB7  H1   H  HCH3  0   0.239  -1.6845  -3.6663   0.5956
 LB7  H3   H  HCH3  0   0.241  -0.7679  -4.6225  -0.5781
 LB7  H8   H  HCR6  0   0.283   0.0720  -0.3923   2.1268
 LB7  H9   H  HCR6  0   0.261  -1.9299  -1.3145   3.2311
 LB7  H10  H  HCR6  0   0.259  -4.1543  -0.9995   2.2191
 LB7  H11  H  HCH1  0   0.287   6.7180   2.7523  -0.8252
 LB7  C5   C  C     0   0.530   0.3222  -2.0654  -0.4206
 LB7  O2   O  O2    0  -0.472  -2.3562   1.2807  -1.2753

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
 LB7  C18  N7   single    1.443  0.020  1.443
 LB7  N7   C17  aromatic  1.334  0.020  1.334
 LB7  N7   N6   aromatic  1.331  0.020  1.331
 LB7  C17  N8   aromatic  1.313  0.020  1.313
 LB7  N6   C15  aromatic  1.319  0.020  1.319
 LB7  N8   C15  aromatic  1.352  0.020  1.352
 LB7  C15  C11  single    1.467  0.020  1.467
 LB7  C16  O2   single    1.421  0.020  1.421
 LB7  C11  C10  aromatic  1.397  0.020  1.397
 LB7  C11  C12  aromatic  1.396  0.020  1.396
 LB7  C10  C9   aromatic  1.382  0.020  1.382
 LB7  O2   C12  single    1.354  0.020  1.354
 LB7  C12  C7   aromatic  1.399  0.020  1.399
 LB7  C9   C8   aromatic  1.386  0.020  1.386
 LB7  C7   C8   aromatic  1.389  0.020  1.389
 LB7  C7   N4   single    1.404  0.020  1.404
 LB7  N4   C4   single    1.357  0.020  1.357
 LB7  O1   C5   double    1.222  0.020  1.222
 LB7  C4   C3   aromatic  1.383  0.020  1.383
 LB7  C4   C1   aromatic  1.420  0.020  1.420
 LB7  C3   C2   aromatic  1.392  0.020  1.392
 LB7  C5   C1   single    1.500  0.020  1.500
 LB7  C5   N5   single    1.334  0.020  1.334
 LB7  O3   C13  double    1.213  0.020  1.213
 LB7  C1   N1   aromatic  1.313  0.020  1.313
 LB7  C19  C20  single    1.482  0.020  1.482
 LB7  C19  C14  single    1.508  0.020  1.508
 LB7  C6   N5   single    1.443  0.020  1.443
 LB7  C2   N3   single    1.385  0.020  1.385
 LB7  C2   N2   aromatic  1.326  0.020  1.326
 LB7  C13  N3   single    1.372  0.020  1.372
 LB7  C13  C14  single    1.486  0.020  1.486
 LB7  N1   N2   aromatic  1.311  0.020  1.311
 LB7  C20  C14  single    1.508  0.020  1.508
 LB7  C18  H17  single    0.970  0.020  1.090
 LB7  C18  H16  single    0.970  0.020  1.090
 LB7  C18  H18  single    0.970  0.020  1.090
 LB7  C17  H15  single    0.930  0.020  1.080
 LB7  C16  H12  single    0.970  0.020  1.090
 LB7  C16  H14  single    0.970  0.020  1.090
 LB7  C16  H13  single    0.970  0.020  1.090
 LB7  C19  H19  single    0.970  0.020  1.090
 LB7  C19  H20  single    0.970  0.020  1.090
 LB7  C20  H21  single    0.970  0.020  1.090
 LB7  C20  H22  single    0.970  0.020  1.090
 LB7  C3   H4   single    0.930  0.020  1.080
 LB7  N3   H5   single    0.860  0.020  1.020
 LB7  N4   H6   single    0.860  0.020  1.020
 LB7  N5   H7   single    0.860  0.020  1.020
 LB7  C6   H2   single    0.970  0.020  1.090
 LB7  C6   H1   single    0.970  0.020  1.090
 LB7  C6   H3   single    0.970  0.020  1.090
 LB7  C8   H8   single    0.930  0.020  1.080
 LB7  C9   H9   single    0.930  0.020  1.080
 LB7  C10  H10  single    0.930  0.020  1.080
 LB7  C14  H11  single    0.970  0.020  1.090

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
 LB7  O3   C13  C14  122.87  3.000
 LB7  C14  C13  N3   112.91  3.000
 LB7  O3   C13  N3   124.22  3.000
 LB7  H18  C18  H16  109.16  3.000
 LB7  H18  C18  H17  109.18  3.000
 LB7  H16  C18  H17  109.45  3.000
 LB7  H18  C18  N7   108.75  3.000
 LB7  H16  C18  N7   110.08  3.000
 LB7  H17  C18  N7   110.20  3.000
 LB7  H15  C17  N8   126.69  3.000
 LB7  H15  C17  N7   123.12  3.000
 LB7  N8   C17  N7   110.19  3.000
 LB7  H13  C16  H14  108.79  3.000
 LB7  H13  C16  H12  108.62  3.000
 LB7  H14  C16  H12  108.60  3.000
 LB7  H13  C16  O2   106.95  3.000
 LB7  H14  C16  O2   111.50  3.000
 LB7  H12  C16  O2   112.28  3.000
 LB7  N8   C15  N6   113.62  3.000
 LB7  N8   C15  C11  125.27  3.000
 LB7  N6   C15  C11  121.07  3.000
 LB7  H20  C19  H19  114.84  3.000
 LB7  H20  C19  C14  116.45  3.000
 LB7  H19  C19  C14  117.26  3.000
 LB7  H20  C19  C20  118.70  3.000
 LB7  H19  C19  C20  118.32  3.000
 LB7  C14  C19  C20   60.57  3.000
 LB7  H22  C20  H21  114.85  3.000
 LB7  H22  C20  C14  117.11  3.000
 LB7  H21  C20  C14  116.58  3.000
 LB7  H22  C20  C19  118.24  3.000
 LB7  H21  C20  C19  118.78  3.000
 LB7  C14  C20  C19   60.55  3.000
 LB7  C10  C11  C12  118.96  3.000
 LB7  C12  C11  C15  122.33  3.000
 LB7  C10  C11  C15  118.69  3.000
 LB7  O2   C12  C7   117.88  3.000
 LB7  C7   C12  C11  120.00  3.000
 LB7  O2   C12  C11  122.12  3.000
 LB7  C5   C1   C4   122.62  3.000
 LB7  C5   C1   N1   115.03  3.000
 LB7  C4   C1   N1   122.03  3.000
 LB7  N2   N1   C1   123.03  3.000
 LB7  C2   N2   N1   118.02  3.000
 LB7  N3   C2   C3   117.61  3.000
 LB7  N3   C2   N2   119.19  3.000
 LB7  C3   C2   N2   123.20  3.000
 LB7  H4   C3   C4   120.70  3.000
 LB7  H4   C3   C2   120.65  3.000
 LB7  C4   C3   C2   118.61  3.000
 LB7  N4   C4   C3   120.97  3.000
 LB7  C3   C4   C1   114.97  3.000
 LB7  N4   C4   C1   124.06  3.000
 LB7  H5   N3   C2   114.61  3.000
 LB7  H5   N3   C13  115.84  3.000
 LB7  C2   N3   C13  129.32  3.000
 LB7  H6   N4   C7   116.86  3.000
 LB7  H6   N4   C4   115.60  3.000
 LB7  C7   N4   C4   124.95  3.000
 LB7  H7   N5   C6   118.86  3.000
 LB7  H7   N5   C5   119.05  3.000
 LB7  C6   N5   C5   122.07  3.000
 LB7  H3   C6   H1   108.45  3.000
 LB7  H3   C6   H2   108.42  3.000
 LB7  H1   C6   H2   108.51  3.000
 LB7  H3   C6   N5   111.79  3.000
 LB7  H1   C6   N5   111.16  3.000
 LB7  H2   C6   N5   108.43  3.000
 LB7  C8   C7   N4   121.02  3.000
 LB7  N4   C7   C12  118.88  3.000
 LB7  C8   C7   C12  120.10  3.000
 LB7  H8   C8   C9   119.99  3.000
 LB7  H8   C8   C7   120.02  3.000
 LB7  C9   C8   C7   119.99  3.000
 LB7  H9   C9   C10  120.12  3.000
 LB7  H9   C9   C8   119.84  3.000
 LB7  C10  C9   C8   120.04  3.000
 LB7  H10  C10  C9   119.87  3.000
 LB7  H10  C10  C11  119.22  3.000
 LB7  C9   C10  C11  120.90  3.000
 LB7  H11  C14  C20  116.50  3.000
 LB7  H11  C14  C19  116.56  3.000
 LB7  C20  C14  C19   58.88  3.000
 LB7  H11  C14  C13  116.96  3.000
 LB7  C20  C14  C13  117.54  3.000
 LB7  C19  C14  C13  117.74  3.000
 LB7  N7   N6   C15  103.44  3.000
 LB7  N6   N7   C17  109.69  3.000
 LB7  N6   N7   C18  121.34  3.000
 LB7  C17  N7   C18  128.97  3.000
 LB7  C15  N8   C17  103.06  3.000
 LB7  O1   C5   N5   124.05  3.000
 LB7  N5   C5   C1   115.50  3.000
 LB7  O1   C5   C1   120.43  3.000
 LB7  C12  O2   C16  115.46  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
 LB7  CONST_01  C15  N6   N7   C17     0.00   0.0  0
 LB7  CONST_02  N6   C15  N8   C17     0.00   0.0  0
 LB7  CONST_03  C11  C15  N8   C17   180.00   0.0  0
 LB7  CONST_04  N7   C17  N8   C15     0.00   0.0  0
 LB7  CONST_05  C9   C10  C11  C15   180.00   0.0  0
 LB7  CONST_06  C7   C12  C11  C15   180.00   0.0  0
 LB7  CONST_07  N7   N6   C15  C11   180.00   0.0  0
 LB7  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 LB7  CONST_09  C8   C7   C12  C11     0.00   0.0  0
 LB7  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 LB7  CONST_13  C9   C8   C7   C12     0.00   0.0  0
 LB7  CONST_14  C2   C3   C4   C1      0.00   0.0  0
 LB7  CONST_15  C2   N2   N1   C1      0.00   0.0  0
 LB7  CONST_16  C3   C4   C1   N1      0.00   0.0  0
 LB7  CONST_17  C3   C2   N2   N1      0.00   0.0  0
 LB7  CONST_18  C4   C3   C2   N2      0.00   0.0  0
 LB7  CONST_19  C4   C1   N1   N2      0.00   0.0  0
 LB7  CONST_20  C10  C11  C12  C7      0.00   0.0  0
 LB7  CONST_21  C10  C9   C8   C7      0.00   0.0  0
 LB7  CONST_24  N8   C17  N7   N6      0.00   0.0  0
 LB7  CONST_25  N8   C15  N6   N7      0.00   0.0  0
 LB7  CONST_26  N8   C17  N7   C18   180.00   0.0  0
 LB7  CONST_27  C15  N6   N7   C18   180.00   0.0  0
 LB7  CONST_28  O2   C12  C11  C15     0.00   0.0  0
 LB7  CONST_29  N4   C7   C12  C11   180.00   0.0  0
 LB7  CONST_30  N4   C4   C1   N1    180.00   0.0  0
 LB7  CONST_31  N3   C2   N2   N1    180.00   0.0  0
 LB7  CONST_32  C5   C1   N1   N2    180.00   0.0  0
 LB7  CONST_33  N4   C4   C3   C2    180.00   0.0  0
 LB7  CONST_34  C5   C1   C4   C3    180.00   0.0  0
 LB7  CONST_35  N3   C2   C3   C4    180.00   0.0  0
 LB7  CONST_36  C9   C8   C7   N4    180.00   0.0  0
 LB7  CONST_37  O2   C12  C7   C8    180.00   0.0  0
 LB7  CONST_38  O2   C12  C11  C10   180.00   0.0  0
 LB7  CONST_39  H15  C17  N8   C15   180.00   0.0  0
 LB7  CONST_40  H10  C10  C11  C15     0.00   0.0  0
 LB7  CONST_41  H9   C9   C10  C11   180.00   0.0  0
 LB7  CONST_42  H8   C8   C7   C12   180.00   0.0  0
 LB7  CONST_43  H4   C3   C4   C1    180.00   0.0  0
 LB7  CONST_44  C14  C13  N3   C2    180.00   0.0  0
 LB7  CONST_47  H5   N3   C2   N2    180.00   0.0  0
 LB7  CONST_48  C6   N5   C5   C1    180.00   0.0  0
 LB7  CONST_49  O3   C13  N3   C2      0.00   0.0  0
 LB7  CONST_50  H7   N5   C5   C1      0.00   0.0  0
 LB7  CONST_51  C6   N5   C5   O1      0.00   0.0  0
 LB7  Var_01    C20  C19  C14  C13   107.02  30.0  1
 LB7  Var_02    C4   N4   C7   C12  -141.96  30.0  2
 LB7  Var_03    C7   N4   C4   C1     30.14  30.0  3
 LB7  Var_04    C11  C12  O2   C16    77.79  30.0  2
 LB7  Var_05    O3   C13  C14  C19   -34.05  30.0  2
 LB7  Var_06    O1   C5   C1   N1   -128.85  30.0  2
 LB7  Var_07    H17  C18  N7   C17   116.86  30.0  2
 LB7  Var_08    H12  C16  O2   C12   -63.63  30.0  3
 LB7  Var_09    H2   C6   N5   C5   -178.73  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 LB7  chir_01  C14  C19  C13  C20  both

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
 LB7  plan-1  C18  0.020
 LB7  plan-1  C17  0.020
 LB7  plan-1  C15  0.020
 LB7  plan-1  C11  0.020
 LB7  plan-1  N6   0.020
 LB7  plan-1  N7   0.020
 LB7  plan-1  N8   0.020
 LB7  plan-1  H15  0.020
 LB7  plan-2  C15  0.020
 LB7  plan-2  C11  0.020
 LB7  plan-2  C12  0.020
 LB7  plan-2  N4   0.020
 LB7  plan-2  C7   0.020
 LB7  plan-2  C8   0.020
 LB7  plan-2  C9   0.020
 LB7  plan-2  C10  0.020
 LB7  plan-2  H8   0.020
 LB7  plan-2  H9   0.020
 LB7  plan-2  H10  0.020
 LB7  plan-2  O2   0.020
 LB7  plan-3  C1   0.020
 LB7  plan-3  N1   0.020
 LB7  plan-3  N2   0.020
 LB7  plan-3  C2   0.020
 LB7  plan-3  C3   0.020
 LB7  plan-3  C4   0.020
 LB7  plan-3  N3   0.020
 LB7  plan-3  N4   0.020
 LB7  plan-3  H4   0.020
 LB7  plan-3  C5   0.020
 LB7  plan-4  C1   0.020
 LB7  plan-4  N5   0.020
 LB7  plan-4  O1   0.020
 LB7  plan-4  C6   0.020
 LB7  plan-4  H7   0.020
 LB7  plan-4  C5   0.020
 LB7  plan-5  C13  0.020
 LB7  plan-5  C2   0.020
 LB7  plan-5  N3   0.020
 LB7  plan-5  C14  0.020
 LB7  plan-5  O3   0.020
 LB7  plan-5  H5   0.020

