# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 17 21:27:29 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: 3-methyl-2H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1[nH]nc2ccccc12
#
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
 0RW  0RW  '3-methyl-2H-indazole     '  ligand  18  10  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0RW
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
 0RW  C1   C  CR16  0  -0.280   2.0930   1.2744   0.0174
 0RW  C2   C  CR16  0  -0.323   0.7545   1.5549   0.0189
 0RW  C3   C  CR56  0  -0.142  -0.1490   0.4706  -0.0024
 0RW  C4   C  CR56  0   0.241   0.3244  -0.8716  -0.0239
 0RW  C5   C  CR16  0  -0.297   1.7147  -1.1370  -0.0257
 0RW  C6   C  CR16  0  -0.268   2.5665  -0.0682  -0.0057
 0RW  C11  C  CR5   0   0.370  -1.5403   0.3523  -0.0034
 0RW  N12  N  NR15  0  -0.459  -1.7672  -0.9648  -0.0233
 0RW  N13  N  N     0  -0.322  -0.6880  -1.7412  -0.0360
 0RW  C14  C  CH3   0  -0.736  -2.6139   1.3775  -0.0115
 0RW  H1   H  HCR6  0   0.252   2.8144   2.0805   0.0342
 0RW  H2   H  HCR6  0   0.250   0.4001   2.5784   0.0370
 0RW  H3   H  HCR6  0   0.254   2.0850  -2.1542  -0.0426
 0RW  H4   H  HCR6  0   0.254   3.6356  -0.2390  -0.0070
 0RW  H5   H  HNR5  0   0.423  -2.6783  -1.4009  -0.0273
 0RW  H6   H  HCH3  0   0.263  -2.8605   1.6875  -1.0283
 0RW  H7   H  HCH3  0   0.262  -3.5266   1.0083   0.4547
 0RW  H8   H  HCH3  0   0.259  -2.2947   2.2642   0.5340

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
 0RW  C6   C5   aromatic  1.367  0.020  1.367
 0RW  C6   C1   aromatic  1.424  0.020  1.424
 0RW  C5   C4   aromatic  1.415  0.020  1.415
 0RW  C1   C2   aromatic  1.368  0.020  1.368
 0RW  C4   N13  aromatic  1.335  0.020  1.335
 0RW  C4   C3   aromatic  1.423  0.020  1.423
 0RW  N13  N12  aromatic  1.330  0.020  1.330
 0RW  C2   C3   aromatic  1.412  0.020  1.412
 0RW  C3   C11  aromatic  1.396  0.020  1.396
 0RW  N12  C11  aromatic  1.337  0.020  1.337
 0RW  C11  C14  single    1.485  0.020  1.485
 0RW  C1   H1   single    0.930  0.020  1.080
 0RW  C2   H2   single    0.930  0.020  1.080
 0RW  C5   H3   single    0.930  0.020  1.080
 0RW  C6   H4   single    0.930  0.020  1.080
 0RW  N12  H5   single    0.860  0.020  1.020
 0RW  C14  H6   single    0.970  0.020  1.090
 0RW  C14  H7   single    0.970  0.020  1.090
 0RW  C14  H8   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
 0RW  H1   C1   C6   118.76  3.000
 0RW  H1   C1   C2   119.98  3.000
 0RW  C6   C1   C2   121.26  3.000
 0RW  H2   C2   C3   121.11  3.000
 0RW  H2   C2   C1   120.94  3.000
 0RW  C3   C2   C1   117.96  3.000
 0RW  C11  C3   C4   104.57  3.000
 0RW  C11  C3   C2   134.65  3.000
 0RW  C4   C3   C2   120.78  3.000
 0RW  N13  C4   C5   128.53  3.000
 0RW  N13  C4   C3   111.23  3.000
 0RW  C5   C4   C3   120.23  3.000
 0RW  H3   C5   C6   121.45  3.000
 0RW  H3   C5   C4   120.81  3.000
 0RW  C6   C5   C4   117.74  3.000
 0RW  H4   C6   C5   119.47  3.000
 0RW  H4   C6   C1   118.50  3.000
 0RW  C5   C6   C1   122.03  3.000
 0RW  C14  C11  N12  123.89  3.000
 0RW  C14  C11  C3   131.46  3.000
 0RW  N12  C11  C3   104.64  3.000
 0RW  H5   N12  N13  118.68  3.000
 0RW  H5   N12  C11  125.36  3.000
 0RW  N13  N12  C11  115.96  3.000
 0RW  N12  N13  C4   103.60  3.000
 0RW  H8   C14  H7   107.89  3.000
 0RW  H8   C14  H6   107.56  3.000
 0RW  H7   C14  H6   107.80  3.000
 0RW  H8   C14  C11  110.34  3.000
 0RW  H7   C14  C11  111.68  3.000
 0RW  H6   C14  C11  111.39  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
 0RW  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 0RW  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 0RW  CONST_03  C11  C3   C2   C1   180.00   0.0  0
 0RW  CONST_04  C5   C6   C1   C2     0.00   0.0  0
 0RW  CONST_05  C5   C4   C3   C2     0.00   0.0  0
 0RW  CONST_06  N13  C4   C3   C2   180.00   0.0  0
 0RW  CONST_07  N12  C11  C3   C2   180.00   0.0  0
 0RW  CONST_08  C6   C5   C4   C3     0.00   0.0  0
 0RW  CONST_09  N12  N13  C4   C3     0.00   0.0  0
 0RW  CONST_10  C6   C1   C2   C3     0.00   0.0  0
 0RW  CONST_11  N13  N12  C11  C3     0.00   0.0  0
 0RW  CONST_12  C11  N12  N13  C4     0.00   0.0  0
 0RW  CONST_13  N12  C11  C3   C4     0.00   0.0  0
 0RW  CONST_14  N12  N13  C4   C5   180.00   0.0  0
 0RW  CONST_15  C11  C3   C4   C5   180.00   0.0  0
 0RW  CONST_16  N13  C4   C5   C6   180.00   0.0  0
 0RW  CONST_17  N13  C4   C3   C11    0.00   0.0  0
 0RW  CONST_18  C14  C11  C3   C2     0.00   0.0  0
 0RW  CONST_19  C14  C11  C3   C4   180.00   0.0  0
 0RW  CONST_20  C14  C11  N12  N13  180.00   0.0  0
 0RW  CONST_21  H3   C5   C6   C1   180.00   0.0  0
 0RW  CONST_22  H4   C6   C1   C2   180.00   0.0  0
 0RW  CONST_23  H1   C1   C2   C3   180.00   0.0  0
 0RW  CONST_24  H5   N12  C11  C3   180.00   0.0  0
 0RW  CONST_25  H2   C2   C3   C4   180.00   0.0  0
 0RW  Var_01    H6   C14  C11  C3    86.74  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
 0RW  plan-1  C1   0.020
 0RW  plan-1  C2   0.020
 0RW  plan-1  C3   0.020
 0RW  plan-1  C4   0.020
 0RW  plan-1  C5   0.020
 0RW  plan-1  C6   0.020
 0RW  plan-1  C11  0.020
 0RW  plan-1  N12  0.020
 0RW  plan-1  N13  0.020
 0RW  plan-1  C14  0.020
 0RW  plan-1  H1   0.020
 0RW  plan-1  H2   0.020
 0RW  plan-1  H3   0.020
 0RW  plan-1  H4   0.020
 0RW  plan-1  H5   0.020

