# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 12 22:39:10 2020
#   Inital geometry file: a 73 line input string
#   Ligand name: 3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1=C(C)C(=O)N2N1C(=C(C)C2=O)CBr
#
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
 9UM  9UM  3-(bromomethyl)-2,5,6-trimethyl-1H,7H-pyrazolo[1,2-a]pyrazole-1,7-dione  ligand  26  15  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9UM
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
 9UM  C1   C   CR5   0   0.607  -2.8571   0.0392  -0.2214
 9UM  C2   C   CR5   0  -0.339  -2.4763   1.4228   0.0146
 9UM  C3   C   CR5   0   0.493  -1.1662   1.4504   0.3750
 9UM  C4   C   CR5   0   0.538   0.4424  -0.5823   0.6311
 9UM  C5   C   CR5   0  -0.322   0.1609  -1.8980   0.4462
 9UM  C6   C   CR5   0   0.614  -1.2379  -2.0038   0.0455
 9UM  C7   C   CH3   0  -0.727   1.0522  -3.0787   0.5726
 9UM  C8   C   CH2   0  -0.625   1.7289   0.0292   1.0152
 9UM  C9   C   CH3   0  -0.750  -0.3153   2.6084   0.7307
 9UM  C10  C   CH3   0  -0.728  -3.4330   2.5548  -0.1117
 9UM  N1   N   N     0  -0.454  -0.6847   0.1600   0.3717
 9UM  N2   N   N     0  -0.412  -1.6819  -0.6822   0.0216
 9UM  O1   O   O     0  -0.430  -3.9119  -0.4553  -0.5519
 9UM  O2   O   O     0  -0.428  -1.9145  -2.9726  -0.2189
 9UM  BR1  BR  BR    0  -0.079   2.6982   0.6261  -0.5901
 9UM  H1   H   HCH3  0   0.259   0.6043  -3.8377   1.2146
 9UM  H2   H   HCH3  0   0.260   1.2325  -3.5392  -0.4001
 9UM  H3   H   HCH3  0   0.251   2.0183  -2.8138   0.9976
 9UM  H4   H   HCH2  0   0.333   1.6175   0.8919   1.6679
 9UM  H5   H   HCH2  0   0.339   2.3612  -0.7001   1.5150
 9UM  H6   H   HCH3  0   0.287  -0.8871   3.5277   0.6387
 9UM  H7   H   HCH3  0   0.281   0.0385   2.5400   1.7600
 9UM  H8   H   HCH3  0   0.274   0.5530   2.6851   0.0763
 9UM  H9   H   HCH3  0   0.253  -4.1176   2.3904  -0.9433
 9UM  H10  H   HCH3  0   0.254  -4.0382   2.6709   0.7893
 9UM  H11  H   HCH3  0   0.252  -2.9196   3.4981  -0.2896

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
 9UM  C8   C4   single  1.475  0.020  1.475
 9UM  C7   C5   single  1.485  0.020  1.485
 9UM  C4   C5   double  1.358  0.020  1.358
 9UM  C4   N1   single  1.374  0.020  1.374
 9UM  C5   C6   single  1.459  0.020  1.459
 9UM  N1   C3   single  1.377  0.020  1.377
 9UM  N1   N2   single  1.351  0.020  1.351
 9UM  C6   O2   double  1.211  0.020  1.211
 9UM  C6   N2   single  1.394  0.020  1.394
 9UM  C9   C3   single  1.480  0.020  1.480
 9UM  C3   C2   double  1.359  0.020  1.359
 9UM  N2   C1   single  1.400  0.020  1.400
 9UM  C2   C1   single  1.454  0.020  1.454
 9UM  C2   C10  single  1.488  0.020  1.488
 9UM  C1   O1   double  1.211  0.020  1.211
 9UM  C8   BR1  single  1.968  0.020  1.968
 9UM  C7   H1   single  0.970  0.020  1.090
 9UM  C7   H2   single  0.970  0.020  1.090
 9UM  C7   H3   single  0.970  0.020  1.090
 9UM  C8   H4   single  0.970  0.020  1.090
 9UM  C8   H5   single  0.970  0.020  1.090
 9UM  C9   H6   single  0.970  0.020  1.090
 9UM  C9   H7   single  0.970  0.020  1.090
 9UM  C9   H8   single  0.970  0.020  1.090
 9UM  C10  H9   single  0.970  0.020  1.090
 9UM  C10  H10  single  0.970  0.020  1.090
 9UM  C10  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
 9UM  O1   C1   N2   124.61  3.000
 9UM  O1   C1   C2   131.37  3.000
 9UM  N2   C1   C2   104.02  3.000
 9UM  C10  C2   C3   128.83  3.000
 9UM  C10  C2   C1   122.81  3.000
 9UM  C3   C2   C1   108.35  3.000
 9UM  N1   C3   C9   122.18  3.000
 9UM  C9   C3   C2   129.32  3.000
 9UM  N1   C3   C2   108.50  3.000
 9UM  N1   C4   C8   122.72  3.000
 9UM  N1   C4   C5   109.12  3.000
 9UM  C8   C4   C5   128.14  3.000
 9UM  C7   C5   C6   122.77  3.000
 9UM  C6   C5   C4   107.84  3.000
 9UM  C7   C5   C4   129.38  3.000
 9UM  O2   C6   N2   125.21  3.000
 9UM  N2   C6   C5   103.96  3.000
 9UM  O2   C6   C5   130.83  3.000
 9UM  H3   C7   H2   107.70  3.000
 9UM  H3   C7   H1   107.71  3.000
 9UM  H2   C7   H1   107.39  3.000
 9UM  H3   C7   C5   111.88  3.000
 9UM  H2   C7   C5   111.03  3.000
 9UM  H1   C7   C5   110.93  3.000
 9UM  H5   C8   H4   108.42  3.000
 9UM  H5   C8   BR1  106.98  3.000
 9UM  H4   C8   BR1  107.42  3.000
 9UM  H5   C8   C4   110.42  3.000
 9UM  H4   C8   C4   113.31  3.000
 9UM  BR1  C8   C4   110.05  3.000
 9UM  H8   C9   H7   108.22  3.000
 9UM  H8   C9   H6   107.99  3.000
 9UM  H7   C9   H6   107.68  3.000
 9UM  H8   C9   C3   111.64  3.000
 9UM  H7   C9   C3   111.35  3.000
 9UM  H6   C9   C3   109.82  3.000
 9UM  H11  C10  H10  107.71  3.000
 9UM  H11  C10  H9   107.60  3.000
 9UM  H10  C10  H9   107.32  3.000
 9UM  H11  C10  C2   111.71  3.000
 9UM  H10  C10  C2   111.56  3.000
 9UM  H9   C10  C2   110.73  3.000
 9UM  N2   N1   C4   108.51  3.000
 9UM  N2   N1   C3   109.06  3.000
 9UM  C4   N1   C3   142.40  3.000
 9UM  N1   N2   C6   110.57  3.000
 9UM  C6   N2   C1   139.34  3.000
 9UM  N1   N2   C1   110.07  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
 9UM  CONST_01  N1   N2   C1  C2    0.00   0.0  0
 9UM  CONST_02  C6   N2   C1  C2  180.00   0.0  0
 9UM  CONST_03  O1   C1   N2  C6    0.00   0.0  0
 9UM  CONST_04  O1   C1   N2  N1  180.00   0.0  0
 9UM  Var_01    BR1  C8   C4  C5   95.68  30.0  2
 9UM  Var_02    H9   C10  C2  C1  -37.49  30.0  3
 9UM  Var_03    H6   C9   C3  C2   -1.82  30.0  3
 9UM  Var_04    H1   C7   C5  C4  128.84  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
 9UM  plan-1  C1   0.020
 9UM  plan-1  C2   0.020
 9UM  plan-1  C3   0.020
 9UM  plan-1  C4   0.020
 9UM  plan-1  C5   0.020
 9UM  plan-1  C6   0.020
 9UM  plan-1  C7   0.020
 9UM  plan-1  C8   0.020
 9UM  plan-1  C9   0.020
 9UM  plan-1  C10  0.020
 9UM  plan-1  N1   0.020
 9UM  plan-1  N2   0.020
 9UM  plan-1  O1   0.020
 9UM  plan-1  O2   0.020

