# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:03:22 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1ncc(Nc2ncc(C)cn2)c1C
#
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
 ERZ  ERZ  ~{N}-(1,5-dimethylpyrazol-4-yl)-5-methyl-pyrimidin-2-amine  ligand  28  15  .  2022-07-24  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_ERZ
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
 ERZ  C1   C  CH3   0  -0.737   3.0324   1.9428  -0.1871
 ERZ  C2   C  CR5   0   0.344   2.5441   0.5546   0.0193
 ERZ  C3   C  CR5   0   0.051   1.2660   0.0534   0.2046
 ERZ  N4   N  NH1   0  -0.759   0.1185   0.8353   0.2577
 ERZ  C5   C  CR6   0   0.580  -1.1724   0.4339   0.1538
 ERZ  C7   C  CR16  0  -0.028  -2.7209  -1.1899  -0.0960
 ERZ  C8   C  CR6   0  -0.057  -3.7614  -0.2756  -0.0308
 ERZ  C10  C  CR16  0  -0.045  -3.3485   1.0443   0.1315
 ERZ  C12  C  CR15  0  -0.093   1.4408  -1.3354   0.3533
 ERZ  N6   N  N     0  -0.455  -1.4408  -0.8587  -0.0045
 ERZ  C9   C  CH3   0  -0.721  -5.2030  -0.6706  -0.1085
 ERZ  N11  N  N     0  -0.461  -2.0841   1.4106   0.2229
 ERZ  N13  N  N     0  -0.286   2.7209  -1.6558   0.2683
 ERZ  N14  N  NR5   0  -0.302   3.3680  -0.5150   0.0779
 ERZ  H18  H  HCH3  0   0.262   3.5574   2.3270   0.6896
 ERZ  H17  H  HCH3  0   0.262   3.7165   2.0085  -1.0345
 ERZ  H16  H  HCH3  0   0.254   2.2056   2.6204  -0.3947
 ERZ  H19  H  HNH1  0   0.400   0.2413   1.8296   0.3656
 ERZ  H20  H  HCR6  0   0.262  -2.9302  -2.2473  -0.2310
 ERZ  H24  H  HCR6  0   0.264  -4.0837   1.8423   0.1848
 ERZ  H25  H  HCR5  0   0.263   0.6939  -2.0934   0.5099
 ERZ  H28  H  HCH3  0   0.255   5.0876  -0.1908  -1.0807
 ERZ  H27  H  HCH3  0   0.255   5.2583   0.1832   0.6431
 ERZ  H26  H  HCH3  0   0.271   5.1745  -1.5003   0.1071
 ERZ  H22  H  HCH3  0   0.249  -5.6144  -0.8818   0.8805
 ERZ  H21  H  HCH3  0   0.247  -5.8083   0.1218  -0.5482
 ERZ  H23  H  HCH3  0   0.247  -5.3371  -1.5662  -0.7146
 ERZ  C15  C  CH3   0  -0.523   4.8023  -0.4969  -0.0747

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
 ERZ  C15  N14  single    1.442  0.020  1.442
 ERZ  N13  N14  aromatic  1.325  0.020  1.325
 ERZ  N13  C12  aromatic  1.322  0.020  1.322
 ERZ  N14  C2   aromatic  1.351  0.020  1.351
 ERZ  C12  C3   aromatic  1.408  0.020  1.408
 ERZ  C2   C3   aromatic  1.385  0.020  1.385
 ERZ  C2   C1   single    1.486  0.020  1.486
 ERZ  C3   N4   single    1.390  0.020  1.390
 ERZ  N4   C5   single    1.356  0.020  1.356
 ERZ  C5   N11  aromatic  1.338  0.020  1.338
 ERZ  C5   N6   aromatic  1.330  0.020  1.330
 ERZ  N11  C10  aromatic  1.320  0.020  1.320
 ERZ  N6   C7   aromatic  1.325  0.020  1.325
 ERZ  C10  C8   aromatic  1.392  0.020  1.392
 ERZ  C7   C8   aromatic  1.387  0.020  1.387
 ERZ  C8   C9   single    1.497  0.020  1.497
 ERZ  C1   H18  single    0.970  0.020  1.090
 ERZ  C1   H17  single    0.970  0.020  1.090
 ERZ  C1   H16  single    0.970  0.020  1.090
 ERZ  N4   H19  single    0.860  0.020  1.020
 ERZ  C7   H20  single    0.930  0.020  1.080
 ERZ  C10  H24  single    0.930  0.020  1.080
 ERZ  C12  H25  single    0.930  0.020  1.080
 ERZ  C15  H28  single    0.970  0.020  1.090
 ERZ  C15  H27  single    0.970  0.020  1.090
 ERZ  C15  H26  single    0.970  0.020  1.090
 ERZ  C9   H22  single    0.970  0.020  1.090
 ERZ  C9   H21  single    0.970  0.020  1.090
 ERZ  C9   H23  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
 ERZ  H16  C1   H17  106.89  3.000
 ERZ  H16  C1   H18  107.41  3.000
 ERZ  H17  C1   H18  107.51  3.000
 ERZ  H16  C1   C2   111.00  3.000
 ERZ  H17  C1   C2   111.73  3.000
 ERZ  H18  C1   C2   112.04  3.000
 ERZ  N14  C2   C3   105.69  3.000
 ERZ  C3   C2   C1   131.28  3.000
 ERZ  N14  C2   C1   123.03  3.000
 ERZ  C12  C3   N4   130.82  3.000
 ERZ  N4   C3   C2   124.30  3.000
 ERZ  C12  C3   C2   104.86  3.000
 ERZ  H19  N4   C5   114.60  3.000
 ERZ  H19  N4   C3   117.30  3.000
 ERZ  C5   N4   C3   128.08  3.000
 ERZ  N11  C5   N6   125.33  3.000
 ERZ  N6   C5   N4   119.28  3.000
 ERZ  N11  C5   N4   115.38  3.000
 ERZ  H20  C7   N6   115.97  3.000
 ERZ  H20  C7   C8   120.21  3.000
 ERZ  N6   C7   C8   123.82  3.000
 ERZ  C9   C8   C10  122.81  3.000
 ERZ  C9   C8   C7   123.11  3.000
 ERZ  C10  C8   C7   114.08  3.000
 ERZ  H24  C10  N11  116.18  3.000
 ERZ  H24  C10  C8   120.09  3.000
 ERZ  N11  C10  C8   123.73  3.000
 ERZ  H25  C12  N13  120.71  3.000
 ERZ  H25  C12  C3   128.64  3.000
 ERZ  N13  C12  C3   110.64  3.000
 ERZ  C7   N6   C5   116.50  3.000
 ERZ  H23  C9   H21  107.75  3.000
 ERZ  H23  C9   H22  107.37  3.000
 ERZ  H21  C9   H22  107.26  3.000
 ERZ  H23  C9   C8   111.37  3.000
 ERZ  H21  C9   C8   111.35  3.000
 ERZ  H22  C9   C8   111.53  3.000
 ERZ  C10  N11  C5   116.53  3.000
 ERZ  N14  N13  C12  105.86  3.000
 ERZ  N13  N14  C15  120.76  3.000
 ERZ  N13  N14  C2   112.94  3.000
 ERZ  C15  N14  C2   126.27  3.000
 ERZ  H26  C15  H27  108.86  3.000
 ERZ  H26  C15  H28  108.94  3.000
 ERZ  H27  C15  H28  108.88  3.000
 ERZ  H26  C15  N14  108.16  3.000
 ERZ  H27  C15  N14  110.77  3.000
 ERZ  H28  C15  N14  111.19  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
 ERZ  CONST_01  C12  N13  N14  C2      0.00   0.0  0
 ERZ  CONST_02  N13  C12  C3   C2      0.00   0.0  0
 ERZ  CONST_03  N14  N13  C12  C3      0.00   0.0  0
 ERZ  CONST_04  N13  N14  C2   C3      0.00   0.0  0
 ERZ  CONST_05  C8   C10  N11  C5      0.00   0.0  0
 ERZ  CONST_06  C8   C7   N6   C5      0.00   0.0  0
 ERZ  CONST_07  N11  C5   N6   C7      0.00   0.0  0
 ERZ  CONST_08  N11  C10  C8   C7      0.00   0.0  0
 ERZ  CONST_09  N6   C5   N11  C10     0.00   0.0  0
 ERZ  CONST_10  N6   C7   C8   C10     0.00   0.0  0
 ERZ  CONST_11  N14  C2   C3   C12     0.00   0.0  0
 ERZ  CONST_12  N13  N14  C2   C1    180.00   0.0  0
 ERZ  CONST_13  C12  C3   C2   C1    180.00   0.0  0
 ERZ  CONST_14  C15  N14  C2   C3    180.00   0.0  0
 ERZ  CONST_15  N13  C12  C3   N4    180.00   0.0  0
 ERZ  CONST_16  N14  C2   C3   N4    180.00   0.0  0
 ERZ  CONST_17  C10  N11  C5   N4    180.00   0.0  0
 ERZ  CONST_18  C7   N6   C5   N4    180.00   0.0  0
 ERZ  CONST_19  C15  N14  N13  C12   180.00   0.0  0
 ERZ  CONST_20  C9   C8   C7   N6    180.00   0.0  0
 ERZ  CONST_21  N11  C10  C8   C9    180.00   0.0  0
 ERZ  CONST_22  H25  C12  C3   C2    180.00   0.0  0
 ERZ  CONST_23  H24  C10  N11  C5    180.00   0.0  0
 ERZ  CONST_24  H20  C7   N6   C5    180.00   0.0  0
 ERZ  Var_01    C5   N4   C3   C2    164.87  30.0  2
 ERZ  Var_02    N11  C5   N4   C3   -179.13  30.0  2
 ERZ  Var_03    H28  C15  N14  C2    -65.09  30.0  2
 ERZ  Var_04    H18  C1   C2   C3    108.07  30.0  2
 ERZ  Var_05    H22  C9   C8   C7     89.81  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
 ERZ  plan-1  C1   0.020
 ERZ  plan-1  C2   0.020
 ERZ  plan-1  C3   0.020
 ERZ  plan-1  N4   0.020
 ERZ  plan-1  C12  0.020
 ERZ  plan-1  N13  0.020
 ERZ  plan-1  N14  0.020
 ERZ  plan-1  H25  0.020
 ERZ  plan-1  C15  0.020
 ERZ  plan-2  N4   0.020
 ERZ  plan-2  C5   0.020
 ERZ  plan-2  C7   0.020
 ERZ  plan-2  C8   0.020
 ERZ  plan-2  C10  0.020
 ERZ  plan-2  N6   0.020
 ERZ  plan-2  C9   0.020
 ERZ  plan-2  N11  0.020
 ERZ  plan-2  H20  0.020
 ERZ  plan-2  H24  0.020

