# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 06:32:25 2020
#   Inital geometry file: a 120 line input string
#   Ligand name: 4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)Nc1ccc2cnn(c3cncc(n3)c4ccc(cc4)C(O)=O)c2c1
#
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
 MVG  MVG  '4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid'  ligand  46  28  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MVG
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
 MVG  O2   O  OC    -1  -0.590  -6.5215   1.6705  -0.6089
 MVG  C17  C  C      0   0.398  -5.3969   2.0165  -0.2005
 MVG  O1   O  O      0  -0.590  -5.0484   3.1566   0.1602
 MVG  C16  C  CR6    0  -0.103  -4.3321   0.9277  -0.1347
 MVG  C15  C  CR16   0  -0.271  -4.6034  -0.3676  -0.5674
 MVG  C14  C  CR16   0  -0.303  -3.6365  -1.3585  -0.5113
 MVG  C18  C  CR16   0  -0.272  -3.0585   1.2018   0.3588
 MVG  C19  C  CR16   0  -0.275  -2.0874   0.2169   0.4185
 MVG  C13  C  CR6    0   0.051  -2.3625  -1.0810  -0.0143
 MVG  C12  C  CR6    0   0.229  -1.3217  -2.1210   0.0498
 MVG  N4   N  N      0  -0.443  -0.0517  -1.7210   0.0540
 MVG  C20  C  CR16   0  -0.141  -1.6210  -3.4786   0.1240
 MVG  N5   N  N      0  -0.345  -0.6630  -4.3956   0.1747
 MVG  C21  C  CR16   0  -0.133   0.5932  -3.9995   0.1642
 MVG  C11  C  CR6    0   0.461   0.8958  -2.6306   0.1129
 MVG  N3   N  NR5    0  -0.526   2.2071  -2.1850   0.1176
 MVG  C6   C  CR56   0   0.466   2.6991  -0.9030  -0.0067
 MVG  C5   C  CR16   0  -0.432   2.0841   0.3313  -0.1767
 MVG  N2   N  N      0  -0.255   3.2070  -3.0942   0.2560
 MVG  C10  C  CR15   0  -0.058   4.3231  -2.4312   0.2273
 MVG  C7   C  CR56   0  -0.167   4.0959  -1.0381   0.0631
 MVG  C8   C  CR16   0  -0.306   4.9019   0.0974  -0.0331
 MVG  C9   C  CR16   0  -0.355   4.3130   1.3272  -0.1999
 MVG  C4   C  CR6    0   0.427   2.9003   1.4637  -0.2838
 MVG  N1   N  NH1    0  -0.690   2.3175   2.6763  -0.5054
 MVG  C2   C  CH1    0  -0.105   2.9857   3.9595  -0.3891
 MVG  C3   C  CH3    0  -0.664   2.1239   5.0167  -1.0642
 MVG  C1   C  CH3    0  -0.651   3.2913   4.3370   1.0590
 MVG  H2   H  HCR6   0   0.249  -5.5825  -0.6049  -0.9614
 MVG  H3   H  HCR6   0   0.251  -3.8782  -2.3475  -0.8799
 MVG  H4   H  HCR6   0   0.247  -2.8244   2.2003   0.7028
 MVG  H5   H  HCR6   0   0.248  -1.1099   0.4527   0.8188
 MVG  H6   H  HCR6   0   0.272  -2.6430  -3.8337   0.1591
 MVG  H7   H  HCR6   0   0.288   1.3671  -4.7530   0.1996
 MVG  H8   H  HCR6   0   0.279   1.0110   0.4256  -0.2346
 MVG  H9   H  HCR5   0   0.279   5.2669  -2.9472   0.3250
 MVG  H10  H  HCR6   0   0.260   5.9798   0.0168   0.0235
 MVG  H11  H  HCR6   0   0.269   4.9453   2.2008  -0.2692
 MVG  H12  H  HNH1   0   0.376   1.3167   2.7052  -0.3829
 MVG  H13  H  HCH1   0   0.237   3.9256   3.8983  -0.9449
 MVG  H14  H  HCH3   0   0.225   1.1729   5.1424  -0.5413
 MVG  H15  H  HCH3   0   0.238   2.6322   5.9804  -1.0595
 MVG  H16  H  HCH3   0   0.239   1.9116   4.7495  -2.0996
 MVG  H17  H  HCH3   0   0.228   3.8126   5.2943   1.1045
 MVG  H18  H  HCH3   0   0.222   2.3678   4.4271   1.6339
 MVG  H19  H  HCH3   0   0.233   3.9210   3.5936   1.5490

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
 MVG  C8   C9   aromatic  1.374  0.020  1.374
 MVG  C8   C7   aromatic  1.396  0.020  1.396
 MVG  C9   C4   aromatic  1.422  0.020  1.422
 MVG  C7   C10  aromatic  1.421  0.020  1.421
 MVG  C7   C6   aromatic  1.405  0.020  1.405
 MVG  C10  N2   aromatic  1.298  0.020  1.298
 MVG  C4   N1   single    1.363  0.020  1.363
 MVG  C4   C5   aromatic  1.400  0.020  1.400
 MVG  N1   C2   single    1.451  0.020  1.451
 MVG  C6   C5   aromatic  1.389  0.020  1.389
 MVG  C6   N3   aromatic  1.379  0.020  1.379
 MVG  N2   N3   aromatic  1.359  0.020  1.359
 MVG  C1   C2   single    1.527  0.020  1.527
 MVG  C2   C3   single    1.522  0.020  1.522
 MVG  N3   C11  single    1.385  0.020  1.385
 MVG  C11  N4   aromatic  1.315  0.020  1.315
 MVG  C11  C21  aromatic  1.403  0.020  1.403
 MVG  N4   C12  aromatic  1.332  0.020  1.332
 MVG  C21  N5   aromatic  1.317  0.020  1.317
 MVG  C14  C15  aromatic  1.386  0.020  1.386
 MVG  C14  C13  aromatic  1.395  0.020  1.395
 MVG  C12  C13  single    1.473  0.020  1.473
 MVG  C12  C20  aromatic  1.392  0.020  1.392
 MVG  N5   C20  aromatic  1.327  0.020  1.327
 MVG  C15  C16  aromatic  1.392  0.020  1.392
 MVG  C13  C19  aromatic  1.396  0.020  1.396
 MVG  O1   C17  deloc     1.245  0.020  1.245
 MVG  C16  C17  single    1.524  0.020  1.524
 MVG  C16  C18  aromatic  1.393  0.020  1.393
 MVG  C19  C18  aromatic  1.384  0.020  1.384
 MVG  C17  O2   deloc     1.245  0.020  1.245
 MVG  C15  H2   single    0.930  0.020  1.080
 MVG  C14  H3   single    0.930  0.020  1.080
 MVG  C18  H4   single    0.930  0.020  1.080
 MVG  C19  H5   single    0.930  0.020  1.080
 MVG  C20  H6   single    0.930  0.020  1.080
 MVG  C21  H7   single    0.930  0.020  1.080
 MVG  C5   H8   single    0.930  0.020  1.080
 MVG  C10  H9   single    0.930  0.020  1.080
 MVG  C8   H10  single    0.930  0.020  1.080
 MVG  C9   H11  single    0.930  0.020  1.080
 MVG  N1   H12  single    0.890  0.020  1.040
 MVG  C2   H13  single    0.970  0.020  1.090
 MVG  C3   H14  single    0.970  0.020  1.090
 MVG  C3   H15  single    0.970  0.020  1.090
 MVG  C3   H16  single    0.970  0.020  1.090
 MVG  C1   H17  single    0.970  0.020  1.090
 MVG  C1   H18  single    0.970  0.020  1.090
 MVG  C1   H19  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
 MVG  C16  C17  O1   116.48  3.000
 MVG  C16  C17  O2   116.51  3.000
 MVG  O1   C17  O2   127.01  3.000
 MVG  C18  C16  C15  118.12  3.000
 MVG  C18  C16  C17  120.89  3.000
 MVG  C15  C16  C17  120.99  3.000
 MVG  H2   C15  C14  119.31  3.000
 MVG  H2   C15  C16  119.58  3.000
 MVG  C14  C15  C16  121.11  3.000
 MVG  H3   C14  C13  120.45  3.000
 MVG  H3   C14  C15  118.92  3.000
 MVG  C13  C14  C15  120.62  3.000
 MVG  H4   C18  C19  119.41  3.000
 MVG  H4   C18  C16  119.48  3.000
 MVG  C19  C18  C16  121.11  3.000
 MVG  H5   C19  C13  119.70  3.000
 MVG  H5   C19  C18  119.64  3.000
 MVG  C13  C19  C18  120.66  3.000
 MVG  C12  C13  C19  120.26  3.000
 MVG  C19  C13  C14  118.39  3.000
 MVG  C12  C13  C14  121.35  3.000
 MVG  C20  C12  N4   119.86  3.000
 MVG  C20  C12  C13  122.62  3.000
 MVG  N4   C12  C13  117.52  3.000
 MVG  C11  N4   C12  118.66  3.000
 MVG  H6   C20  N5   116.98  3.000
 MVG  H6   C20  C12  121.64  3.000
 MVG  N5   C20  C12  121.38  3.000
 MVG  C21  N5   C20  118.71  3.000
 MVG  H7   C21  C11  121.80  3.000
 MVG  H7   C21  N5   118.23  3.000
 MVG  C11  C21  N5   119.96  3.000
 MVG  N3   C11  C21  121.21  3.000
 MVG  C21  C11  N4   121.42  3.000
 MVG  N3   C11  N4   117.38  3.000
 MVG  N2   N3   C6   111.64  3.000
 MVG  N2   N3   C11  118.81  3.000
 MVG  C6   N3   C11  129.55  3.000
 MVG  C7   C6   C5   122.11  3.000
 MVG  C5   C6   N3   132.77  3.000
 MVG  C7   C6   N3   105.12  3.000
 MVG  H8   C5   C4   120.34  3.000
 MVG  H8   C5   C6   121.64  3.000
 MVG  C4   C5   C6   118.02  3.000
 MVG  C10  N2   N3   106.78  3.000
 MVG  H9   C10  C7   128.21  3.000
 MVG  H9   C10  N2   120.34  3.000
 MVG  C7   C10  N2   111.45  3.000
 MVG  C8   C7   C10  135.50  3.000
 MVG  C10  C7   C6   105.01  3.000
 MVG  C8   C7   C6   119.50  3.000
 MVG  H10  C8   C9   120.00  3.000
 MVG  H10  C8   C7   120.72  3.000
 MVG  C9   C8   C7   119.28  3.000
 MVG  H11  C9   C4   120.00  3.000
 MVG  H11  C9   C8   118.73  3.000
 MVG  C4   C9   C8   121.27  3.000
 MVG  N1   C4   C9   121.32  3.000
 MVG  N1   C4   C5   118.85  3.000
 MVG  C9   C4   C5   119.81  3.000
 MVG  H12  N1   C2   114.95  3.000
 MVG  H12  N1   C4   115.46  3.000
 MVG  C2   N1   C4   125.20  3.000
 MVG  H13  C2   C1   108.89  3.000
 MVG  H13  C2   C3   107.46  3.000
 MVG  C1   C2   C3   111.23  3.000
 MVG  H13  C2   N1   107.79  3.000
 MVG  C3   C2   N1   108.53  3.000
 MVG  C1   C2   N1   112.74  3.000
 MVG  H16  C3   H15  108.17  3.000
 MVG  H16  C3   H14  108.26  3.000
 MVG  H15  C3   H14  107.59  3.000
 MVG  H16  C3   C2   111.18  3.000
 MVG  H15  C3   C2   110.38  3.000
 MVG  H14  C3   C2   111.13  3.000
 MVG  H19  C1   H18  107.95  3.000
 MVG  H19  C1   H17  107.66  3.000
 MVG  H18  C1   H17  108.05  3.000
 MVG  H19  C1   C2   111.90  3.000
 MVG  H18  C1   C2   110.52  3.000
 MVG  H17  C1   C2   110.62  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
 MVG  CONST_01  C13  C14  C15  C16    0.00   0.0  0
 MVG  CONST_02  C13  C19  C18  C16    0.00   0.0  0
 MVG  CONST_03  C12  C13  C14  C15  180.00   0.0  0
 MVG  CONST_04  C19  C13  C14  C15    0.00   0.0  0
 MVG  CONST_05  C19  C18  C16  C15    0.00   0.0  0
 MVG  CONST_06  C18  C16  C15  C14    0.00   0.0  0
 MVG  CONST_09  C18  C19  C13  C14    0.00   0.0  0
 MVG  CONST_10  C12  C13  C19  C18  180.00   0.0  0
 MVG  CONST_13  C11  N4   C12  C13  180.00   0.0  0
 MVG  CONST_14  N5   C20  C12  C13  180.00   0.0  0
 MVG  CONST_15  N3   C11  N4   C12  180.00   0.0  0
 MVG  CONST_16  C21  C11  N4   C12    0.00   0.0  0
 MVG  CONST_17  C21  N5   C20  C12    0.00   0.0  0
 MVG  CONST_18  C6   N3   C11  N4     0.00   0.0  0
 MVG  CONST_19  N2   N3   C11  N4   180.00   0.0  0
 MVG  CONST_20  N5   C21  C11  N4     0.00   0.0  0
 MVG  CONST_21  N5   C20  C12  N4     0.00   0.0  0
 MVG  CONST_22  C11  N4   C12  C20    0.00   0.0  0
 MVG  CONST_23  C11  C21  N5   C20    0.00   0.0  0
 MVG  CONST_24  N3   C11  C21  N5   180.00   0.0  0
 MVG  CONST_25  C6   N3   C11  C21  180.00   0.0  0
 MVG  CONST_26  N2   N3   C11  C21    0.00   0.0  0
 MVG  CONST_27  C7   C6   N3   C11  180.00   0.0  0
 MVG  CONST_28  C5   C6   N3   C11    0.00   0.0  0
 MVG  CONST_29  C10  N2   N3   C11  180.00   0.0  0
 MVG  CONST_30  C8   C7   C6   N3   180.00   0.0  0
 MVG  CONST_31  C10  C7   C6   N3     0.00   0.0  0
 MVG  CONST_32  C4   C5   C6   N3   180.00   0.0  0
 MVG  CONST_33  C7   C10  N2   N3     0.00   0.0  0
 MVG  CONST_34  C9   C8   C7   C6     0.00   0.0  0
 MVG  CONST_35  N2   C10  C7   C6     0.00   0.0  0
 MVG  CONST_36  C9   C4   C5   C6     0.00   0.0  0
 MVG  CONST_37  C10  N2   N3   C6     0.00   0.0  0
 MVG  CONST_38  C8   C9   C4   C5     0.00   0.0  0
 MVG  CONST_39  C8   C7   C6   C5     0.00   0.0  0
 MVG  CONST_40  C10  C7   C6   C5   180.00   0.0  0
 MVG  CONST_41  N2   N3   C6   C5   180.00   0.0  0
 MVG  CONST_42  C8   C7   C10  N2   180.00   0.0  0
 MVG  CONST_43  C7   C6   N3   N2     0.00   0.0  0
 MVG  CONST_44  C9   C8   C7   C10  180.00   0.0  0
 MVG  CONST_45  C4   C9   C8   C7     0.00   0.0  0
 MVG  CONST_46  C4   C5   C6   C7     0.00   0.0  0
 MVG  CONST_47  C14  C15  C16  C17  180.00   0.0  0
 MVG  CONST_48  C19  C18  C16  C17  180.00   0.0  0
 MVG  CONST_49  N1   C4   C5   C6   180.00   0.0  0
 MVG  CONST_50  N1   C4   C9   C8   180.00   0.0  0
 MVG  CONST_51  H3   C14  C15  C16  180.00   0.0  0
 MVG  CONST_52  H5   C19  C18  C16  180.00   0.0  0
 MVG  CONST_53  H4   C18  C16  C15  180.00   0.0  0
 MVG  CONST_54  H2   C15  C16  C18  180.00   0.0  0
 MVG  CONST_55  H6   C20  C12  C13    0.00   0.0  0
 MVG  CONST_56  H7   C21  C11  N4   180.00   0.0  0
 MVG  CONST_57  H8   C5   C6   N3     0.00   0.0  0
 MVG  CONST_58  H9   C10  N2   N3   180.00   0.0  0
 MVG  CONST_59  H10  C8   C7   C6   180.00   0.0  0
 MVG  CONST_60  H11  C9   C4   C5   180.00   0.0  0
 MVG  CONST_61  C2   N1   C4   C5   180.00   0.0  0
 MVG  CONST_62  C2   N1   C4   C9     0.00   0.0  0
 MVG  CONST_63  H12  N1   C4   C5     0.00   0.0  0
 MVG  Var_01    C15  C16  C17  O2     2.69  30.0  2
 MVG  Var_02    C1   C2   N1   C4   -71.23  30.0  3
 MVG  Var_03    H17  C1   C2   N1   178.70  30.0  3
 MVG  Var_04    H14  C3   C2   N1    64.89  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
 MVG  plan-1  C17  0.020
 MVG  plan-1  C16  0.020
 MVG  plan-1  C15  0.020
 MVG  plan-1  C14  0.020
 MVG  plan-1  C18  0.020
 MVG  plan-1  C19  0.020
 MVG  plan-1  C13  0.020
 MVG  plan-1  C12  0.020
 MVG  plan-1  H2   0.020
 MVG  plan-1  H3   0.020
 MVG  plan-1  H4   0.020
 MVG  plan-1  H5   0.020
 MVG  plan-2  C13  0.020
 MVG  plan-2  C12  0.020
 MVG  plan-2  N4   0.020
 MVG  plan-2  C20  0.020
 MVG  plan-2  N5   0.020
 MVG  plan-2  C21  0.020
 MVG  plan-2  C11  0.020
 MVG  plan-2  N3   0.020
 MVG  plan-2  H6   0.020
 MVG  plan-2  H7   0.020
 MVG  plan-3  C11  0.020
 MVG  plan-3  N3   0.020
 MVG  plan-3  C6   0.020
 MVG  plan-3  C5   0.020
 MVG  plan-3  N2   0.020
 MVG  plan-3  C10  0.020
 MVG  plan-3  C7   0.020
 MVG  plan-3  C8   0.020
 MVG  plan-3  C9   0.020
 MVG  plan-3  C4   0.020
 MVG  plan-3  N1   0.020
 MVG  plan-3  H8   0.020
 MVG  plan-3  H9   0.020
 MVG  plan-3  H10  0.020
 MVG  plan-3  H11  0.020
 MVG  plan-4  C4   0.020
 MVG  plan-4  N1   0.020
 MVG  plan-4  C2   0.020
 MVG  plan-4  H12  0.020
 MVG  plan-5  O2   0.020
 MVG  plan-5  C17  0.020
 MVG  plan-5  O1   0.020
 MVG  plan-5  C16  0.020

