# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:53:48 2020
#   Inital geometry file: a 41 line input string
#   Ligand name: 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1n[nH]c2c[nH]nc12
#
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
 4KA  4KA  3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole  ligand  15  9  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4KA
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
 4KA  C1  C  CR55  0   0.054   0.0761  -0.4595   0.0129
 4KA  C2  C  CR55  0   0.211   0.6449   0.8218  -0.0352
 4KA  N3  N  N     0  -0.254  -1.5638   1.0405  -0.0989
 4KA  N4  N  NR15  0  -0.559  -0.3891   1.6958  -0.0996
 4KA  C5  C  CR5   0   0.176  -1.3353  -0.2490  -0.0318
 4KA  N6  N  NR15  0  -0.404   2.1338  -0.7258   0.0812
 4KA  N7  N  N     0  -0.305   1.0036  -1.4146   0.0851
 4KA  C8  C  CR15  0  -0.065   2.0107   0.6204   0.0122
 4KA  C9  C  CH3   0  -0.730  -2.4300  -1.2550  -0.0110
 4KA  H1  H  HNR5  0   0.409  -0.3772   2.6985  -0.1569
 4KA  H2  H  HNR5  0   0.428   3.0104  -1.2227   0.1333
 4KA  H3  H  HCR5  0   0.296   2.8662   1.2731   0.0026
 4KA  H4  H  HCH3  0   0.247  -2.3852  -1.8659   0.8919
 4KA  H5  H  HCH3  0   0.249  -3.4043  -0.7709  -0.0453
 4KA  H6  H  HCH3  0   0.247  -2.3562  -1.9330  -0.8625

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
 4KA  C8  N6  aromatic  1.354  0.020  1.354
 4KA  C8  C2  aromatic  1.381  0.020  1.381
 4KA  N6  N7  aromatic  1.324  0.020  1.324
 4KA  C2  N4  aromatic  1.355  0.020  1.355
 4KA  C2  C1  aromatic  1.403  0.020  1.403
 4KA  N7  C1  aromatic  1.333  0.020  1.333
 4KA  N4  N3  aromatic  1.345  0.020  1.345
 4KA  C1  C5  aromatic  1.428  0.020  1.428
 4KA  N3  C5  aromatic  1.311  0.020  1.311
 4KA  C5  C9  single    1.487  0.020  1.487
 4KA  N4  H1  single    0.860  0.020  1.020
 4KA  N6  H2  single    0.860  0.020  1.020
 4KA  C8  H3  single    0.930  0.020  1.080
 4KA  C9  H4  single    0.970  0.020  1.090
 4KA  C9  H5  single    0.970  0.020  1.090
 4KA  C9  H6  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
 4KA  N7  C1  C5  142.66  3.000
 4KA  C5  C1  C2  105.37  3.000
 4KA  N7  C1  C2  111.97  3.000
 4KA  C8  C2  N4  148.20  3.000
 4KA  N4  C2  C1  106.34  3.000
 4KA  C8  C2  C1  105.46  3.000
 4KA  C5  N3  N4  109.08  3.000
 4KA  H1  N4  N3  119.78  3.000
 4KA  H1  N4  C2  129.60  3.000
 4KA  N3  N4  C2  110.61  3.000
 4KA  C9  C5  N3  122.53  3.000
 4KA  C9  C5  C1  128.87  3.000
 4KA  N3  C5  C1  108.59  3.000
 4KA  H2  N6  C8  124.85  3.000
 4KA  H2  N6  N7  119.04  3.000
 4KA  C8  N6  N7  116.11  3.000
 4KA  N6  N7  C1  102.77  3.000
 4KA  H3  C8  N6  122.10  3.000
 4KA  H3  C8  C2  134.21  3.000
 4KA  N6  C8  C2  103.69  3.000
 4KA  H6  C9  H5  108.20  3.000
 4KA  H6  C9  H4  107.16  3.000
 4KA  H5  C9  H4  108.17  3.000
 4KA  H6  C9  C5  111.09  3.000
 4KA  H5  C9  C5  110.95  3.000
 4KA  H4  C9  C5  111.11  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
 4KA  CONST_01  N6  C8  C2  C1    0.00   0.0  0
 4KA  CONST_02  N3  N4  C2  C1    0.00   0.0  0
 4KA  CONST_03  C8  N6  N7  C1    0.00   0.0  0
 4KA  CONST_04  N4  N3  C5  C1    0.00   0.0  0
 4KA  CONST_05  N7  N6  C8  C2    0.00   0.0  0
 4KA  CONST_06  C5  N3  N4  C2    0.00   0.0  0
 4KA  CONST_07  N6  N7  C1  C2    0.00   0.0  0
 4KA  CONST_08  N3  C5  C1  C2    0.00   0.0  0
 4KA  CONST_09  C8  C2  N4  N3  180.00   0.0  0
 4KA  CONST_10  N7  C1  C5  N3  180.00   0.0  0
 4KA  CONST_11  N6  C8  C2  N4  180.00   0.0  0
 4KA  CONST_12  N7  C1  C2  N4  180.00   0.0  0
 4KA  CONST_13  C5  C1  C2  N4    0.00   0.0  0
 4KA  CONST_14  C8  C2  C1  C5  180.00   0.0  0
 4KA  CONST_15  N6  N7  C1  C5  180.00   0.0  0
 4KA  CONST_16  C8  C2  C1  N7    0.00   0.0  0
 4KA  CONST_17  C9  C5  C1  C2  180.00   0.0  0
 4KA  CONST_18  C9  C5  N3  N4  180.00   0.0  0
 4KA  CONST_19  C9  C5  C1  N7    0.00   0.0  0
 4KA  CONST_20  H3  C8  C2  C1  180.00   0.0  0
 4KA  CONST_21  H1  N4  C2  C1  180.00   0.0  0
 4KA  CONST_22  H2  N6  N7  C1  180.00   0.0  0
 4KA  Var_01    H4  C9  C5  C1   58.91  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
 4KA  plan-1  C1  0.020
 4KA  plan-1  C2  0.020
 4KA  plan-1  N3  0.020
 4KA  plan-1  N4  0.020
 4KA  plan-1  C5  0.020
 4KA  plan-1  N6  0.020
 4KA  plan-1  N7  0.020
 4KA  plan-1  C8  0.020
 4KA  plan-1  C9  0.020
 4KA  plan-1  H1  0.020
 4KA  plan-1  H2  0.020
 4KA  plan-1  H3  0.020

