# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 20:55:46 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(cc1N)c2sccc2
#
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
 MPV  MPV  1-methyl-3-(thiophen-2-yl)-1H-pyrazol-5-amine  ligand  21  12  .  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_MPV
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
 MPV  C1    C  CR15  0  -0.582  -0.9994  -1.1277   0.0963
 MPV  C2    C  CR5   0   0.561  -2.3277  -0.7451   0.0966
 MPV  N3    N  NR5   0  -0.308  -2.3393   0.6037   0.0733
 MPV  N4    N  N     0  -0.337  -1.1050   1.1263   0.0334
 MPV  C5    C  CR5   0   0.306  -0.2889   0.0876   0.0588
 MPV  C6    C  CR5   0  -0.227   1.1503   0.2813   0.0338
 MPV  S7    S  S2    0   0.209   2.2244  -1.0478   0.2690
 MPV  C8    C  CR15  0  -0.471   3.6062  -0.0482   0.1008
 MPV  C9    C  CR15  0  -0.172   3.2569   1.2490  -0.1214
 MPV  C10   C  CR15  0  -0.232   1.8512   1.4398  -0.1603
 MPV  C11   C  CH3   0  -0.531  -3.4966   1.4606   0.0323
 MPV  N12   N  NH2   0  -0.865  -3.4854  -1.4822   0.1861
 MPV  H1    H  HCR5  0   0.266  -0.6158  -2.1355   0.1063
 MPV  H8    H  HCR5  0   0.295   4.5960  -0.4704   0.1771
 MPV  H9    H  HCR5  0   0.267   3.9766   2.0435  -0.2563
 MPV  H10   H  HCR5  0   0.258   1.3759   2.3949  -0.3328
 MPV  H11   H  HCH3  0   0.256  -4.2998   1.0269   0.6248
 MPV  H11A  H  HCH3  0   0.269  -3.2327   2.4234   0.4601
 MPV  H11B  H  HCH3  0   0.256  -3.8516   1.6104  -0.9879
 MPV  HN12  H  HNH2  0   0.391  -3.3252  -2.4733   0.0942
 MPV  HN1A  H  HNH2  0   0.391  -4.2261  -1.1955  -0.4381

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
 MPV  C1   C2    aromatic  1.382  0.020  1.382
 MPV  C1   C5    aromatic  1.408  0.020  1.408
 MPV  C2   N3    aromatic  1.349  0.020  1.349
 MPV  C2   N12   single    1.375  0.020  1.375
 MPV  N3   N4    aromatic  1.341  0.020  1.341
 MPV  N3   C11   single    1.441  0.020  1.441
 MPV  N4   C5    aromatic  1.321  0.020  1.321
 MPV  C5   C6    single    1.452  0.020  1.452
 MPV  C6   S7    aromatic  1.725  0.020  1.725
 MPV  C6   C10   aromatic  1.368  0.020  1.368
 MPV  S7   C8    aromatic  1.714  0.020  1.714
 MPV  C8   C9    aromatic  1.362  0.020  1.362
 MPV  C9   C10   aromatic  1.419  0.020  1.419
 MPV  C1   H1    single    0.930  0.020  1.080
 MPV  C8   H8    single    0.930  0.020  1.080
 MPV  C9   H9    single    0.930  0.020  1.080
 MPV  C10  H10   single    0.930  0.020  1.080
 MPV  C11  H11   single    0.970  0.020  1.090
 MPV  C11  H11A  single    0.970  0.020  1.090
 MPV  C11  H11B  single    0.970  0.020  1.090
 MPV  N12  HN12  single    0.890  0.020  1.040
 MPV  N12  HN1A  single    0.890  0.020  1.040

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
 MPV  H1    C1   C5    128.85  3.000
 MPV  H1    C1   C2    126.91  3.000
 MPV  C5    C1   C2    104.23  3.000
 MPV  N12   C2   N3    121.99  3.000
 MPV  N12   C2   C1    131.34  3.000
 MPV  N3    C2   C1    106.56  3.000
 MPV  C11   N3   N4    120.45  3.000
 MPV  C11   N3   C2    127.02  3.000
 MPV  N4    N3   C2    112.47  3.000
 MPV  C5    N4   N3    105.16  3.000
 MPV  C6    C5   N4    120.46  3.000
 MPV  C6    C5   C1    127.98  3.000
 MPV  N4    C5   C1    111.55  3.000
 MPV  C10   C6   S7    110.66  3.000
 MPV  C10   C6   C5    128.54  3.000
 MPV  S7    C6   C5    120.80  3.000
 MPV  C8    S7   C6     92.25  3.000
 MPV  H8    C8   C9    128.30  3.000
 MPV  H8    C8   S7    120.30  3.000
 MPV  C9    C8   S7    111.40  3.000
 MPV  H9    C9   C10   123.88  3.000
 MPV  H9    C9   C8    123.37  3.000
 MPV  C10   C9   C8    112.75  3.000
 MPV  H10   C10  C9    123.98  3.000
 MPV  H10   C10  C6    123.08  3.000
 MPV  C9    C10  C6    112.94  3.000
 MPV  H11B  C11  H11A  109.00  3.000
 MPV  H11B  C11  H11   108.89  3.000
 MPV  H11A  C11  H11   108.56  3.000
 MPV  H11B  C11  N3    111.71  3.000
 MPV  H11A  C11  N3    108.71  3.000
 MPV  H11   C11  N3    109.90  3.000
 MPV  HN1A  N12  HN12  109.83  3.000
 MPV  HN1A  N12  C2    115.14  3.000
 MPV  HN12  N12  C2    112.78  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
 MPV  CONST_01  N4    N3   C2   C1    0.00   0.0  0
 MPV  CONST_02  N3    N4   C5   C1    0.00   0.0  0
 MPV  CONST_03  S7    C6   C5   C1    0.00   0.0  0
 MPV  CONST_04  C10   C6   C5   C1  180.00   0.0  0
 MPV  CONST_05  N4    C5   C1   C2    0.00   0.0  0
 MPV  CONST_06  C6    C5   C1   C2  180.00   0.0  0
 MPV  CONST_07  C5    N4   N3   C2    0.00   0.0  0
 MPV  CONST_08  C5    C1   C2   N3    0.00   0.0  0
 MPV  CONST_09  C6    C5   N4   N3  180.00   0.0  0
 MPV  CONST_10  S7    C6   C5   N4  180.00   0.0  0
 MPV  CONST_11  C10   C6   C5   N4    0.00   0.0  0
 MPV  CONST_12  C8    S7   C6   C5  180.00   0.0  0
 MPV  CONST_13  C9    C10  C6   C5  180.00   0.0  0
 MPV  CONST_14  C9    C8   S7   C6    0.00   0.0  0
 MPV  CONST_15  C8    C9   C10  C6    0.00   0.0  0
 MPV  CONST_16  C9    C10  C6   S7    0.00   0.0  0
 MPV  CONST_17  C10   C9   C8   S7    0.00   0.0  0
 MPV  CONST_18  C10   C6   S7   C8    0.00   0.0  0
 MPV  CONST_19  C11   N3   C2   C1  180.00   0.0  0
 MPV  CONST_20  N12   C2   N3   N4  180.00   0.0  0
 MPV  CONST_21  N12   C2   C1   C5  180.00   0.0  0
 MPV  CONST_22  C11   N3   N4   C5  180.00   0.0  0
 MPV  CONST_23  H1    C1   C2   N3  180.00   0.0  0
 MPV  CONST_24  H10   C10  C6   C5    0.00   0.0  0
 MPV  CONST_25  H8    C8   S7   C6  180.00   0.0  0
 MPV  CONST_26  H9    C9   C10  C6  180.00   0.0  0
 MPV  CONST_27  HN12  N12  C2   C1    0.00   0.0  0
 MPV  Var_01    H11   C11  N3   C2   36.12  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
 MPV  plan-1  C1    0.020
 MPV  plan-1  C2    0.020
 MPV  plan-1  N3    0.020
 MPV  plan-1  N4    0.020
 MPV  plan-1  C5    0.020
 MPV  plan-1  C6    0.020
 MPV  plan-1  C11   0.020
 MPV  plan-1  N12   0.020
 MPV  plan-1  H1    0.020
 MPV  plan-2  C5    0.020
 MPV  plan-2  C6    0.020
 MPV  plan-2  S7    0.020
 MPV  plan-2  C8    0.020
 MPV  plan-2  C9    0.020
 MPV  plan-2  C10   0.020
 MPV  plan-2  H8    0.020
 MPV  plan-2  H9    0.020
 MPV  plan-2  H10   0.020
 MPV  plan-3  C2    0.020
 MPV  plan-3  N12   0.020
 MPV  plan-3  HN12  0.020
 MPV  plan-3  HN1A  0.020

