# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 12:22:48 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 1-methylindazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C(N)=O)c2ccccc12
#
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
 GWG  GWG  1-methylindazole-3-carboxamide  ligand  22  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWG
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
 GWG  N1  N  N     0  -0.254   0.8006  -1.4059  -0.0474
 GWG  C4  C  CR16  0  -0.330  -0.6538   1.9281   0.0194
 GWG  C5  C  CR16  0  -0.263  -2.0059   2.1841   0.0227
 GWG  C6  C  CR16  0  -0.263  -2.9526   1.1385  -0.0019
 GWG  C7  C  CR16  0  -0.303  -2.5699  -0.1828  -0.0307
 GWG  C8  C  CR56  0   0.454  -1.1942  -0.4367  -0.0354
 GWG  O   O  O     0  -0.482   2.5242   1.6834   0.0263
 GWG  N2  N  NH2   0  -0.811   3.3698  -0.4155  -0.0194
 GWG  C1  C  CR5   0   0.085   1.0044  -0.1066  -0.0184
 GWG  C3  C  CR56  0  -0.075  -0.2353   0.5900  -0.0086
 GWG  N   N  NR5   0  -0.374  -0.5052  -1.6084  -0.0645
 GWG  C   C  CH3   0  -0.528  -1.0527  -2.9429  -0.0397
 GWG  H1  H  HCR6  0   0.258   0.0662   2.7332   0.0389
 GWG  H2  H  HCR6  0   0.259  -2.3564   3.2076   0.0463
 GWG  H3  H  HCR6  0   0.263  -4.0068   1.3827   0.0033
 GWG  H4  H  HCR6  0   0.278  -3.3008  -0.9801  -0.0470
 GWG  H5  H  HNH2  0   0.405   4.3250  -0.0989  -0.0031
 GWG  H6  H  HNH2  0   0.410   3.1990  -1.4064  -0.0348
 GWG  H7  H  HCH3  0   0.262  -1.4047  -3.2023   0.9583
 GWG  H8  H  HCH3  0   0.261  -1.8820  -3.0180  -0.7401
 GWG  H9  H  HCH3  0   0.275  -0.2765  -3.6405  -0.3384
 GWG  C2  C  C     0   0.474   2.3643   0.4693  -0.0015

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
 GWG  O   C2  double    1.225  0.020  1.225
 GWG  N1  N   aromatic  1.322  0.020  1.322
 GWG  N1  C1  aromatic  1.315  0.020  1.315
 GWG  C   N   single    1.443  0.020  1.443
 GWG  C2  C1  single    1.477  0.020  1.477
 GWG  C2  N2  single    1.339  0.020  1.339
 GWG  N   C8  aromatic  1.360  0.020  1.360
 GWG  C1  C3  aromatic  1.422  0.020  1.422
 GWG  C8  C3  aromatic  1.405  0.020  1.405
 GWG  C8  C7  aromatic  1.399  0.020  1.399
 GWG  C3  C4  aromatic  1.402  0.020  1.402
 GWG  C7  C6  aromatic  1.376  0.020  1.376
 GWG  C4  C5  aromatic  1.376  0.020  1.376
 GWG  C6  C5  aromatic  1.411  0.020  1.411
 GWG  C4  H1  single    0.930  0.020  1.080
 GWG  C5  H2  single    0.930  0.020  1.080
 GWG  C6  H3  single    0.930  0.020  1.080
 GWG  C7  H4  single    0.930  0.020  1.080
 GWG  N2  H5  single    0.860  0.020  1.020
 GWG  N2  H6  single    0.860  0.020  1.020
 GWG  C   H7  single    0.970  0.020  1.090
 GWG  C   H8  single    0.970  0.020  1.090
 GWG  C   H9  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
 GWG  N   N1  C1  107.74  3.000
 GWG  H1  C4  C3  120.84  3.000
 GWG  H1  C4  C5  121.08  3.000
 GWG  C3  C4  C5  118.09  3.000
 GWG  H2  C5  C6  118.96  3.000
 GWG  H2  C5  C4  119.61  3.000
 GWG  C6  C5  C4  121.43  3.000
 GWG  H3  C6  C7  119.19  3.000
 GWG  H3  C6  C5  119.11  3.000
 GWG  C7  C6  C5  121.70  3.000
 GWG  H4  C7  C8  122.05  3.000
 GWG  H4  C7  C6  121.34  3.000
 GWG  C8  C7  C6  116.61  3.000
 GWG  N   C8  C3  106.51  3.000
 GWG  C3  C8  C7  122.58  3.000
 GWG  N   C8  C7  130.91  3.000
 GWG  H6  N2  H5  118.13  3.000
 GWG  H6  N2  C2  121.57  3.000
 GWG  H5  N2  C2  120.30  3.000
 GWG  C3  C1  C2  127.71  3.000
 GWG  C3  C1  N1  110.42  3.000
 GWG  C2  C1  N1  121.87  3.000
 GWG  C1  C3  C8  103.70  3.000
 GWG  C8  C3  C4  119.60  3.000
 GWG  C1  C3  C4  136.70  3.000
 GWG  C   N   C8  127.19  3.000
 GWG  C8  N   N1  111.62  3.000
 GWG  C   N   N1  121.10  3.000
 GWG  H9  C   H8  108.88  3.000
 GWG  H9  C   H7  109.27  3.000
 GWG  H8  C   H7  109.08  3.000
 GWG  H9  C   N   108.57  3.000
 GWG  H8  C   N   110.00  3.000
 GWG  H7  C   N   111.01  3.000
 GWG  C1  C2  N2  115.69  3.000
 GWG  N2  C2  O   123.85  3.000
 GWG  C1  C2  O   120.46  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
 GWG  CONST_01  C3  C8  N   N1     0.00   0.0  0
 GWG  CONST_02  C7  C8  N   N1   180.00   0.0  0
 GWG  CONST_03  C8  C3  C1  N1     0.00   0.0  0
 GWG  CONST_04  C4  C3  C1  N1   180.00   0.0  0
 GWG  CONST_05  N   C8  C3  C4   180.00   0.0  0
 GWG  CONST_06  C7  C8  C3  C4     0.00   0.0  0
 GWG  CONST_07  C7  C6  C5  C4     0.00   0.0  0
 GWG  CONST_08  C1  C3  C4  C5   180.00   0.0  0
 GWG  CONST_09  C8  C3  C4  C5     0.00   0.0  0
 GWG  CONST_10  C8  C7  C6  C5     0.00   0.0  0
 GWG  CONST_11  N   C8  C7  C6   180.00   0.0  0
 GWG  CONST_12  C3  C8  C7  C6     0.00   0.0  0
 GWG  CONST_13  C3  C4  C5  C6     0.00   0.0  0
 GWG  CONST_14  C1  C3  C8  C7   180.00   0.0  0
 GWG  CONST_15  C1  N1  N   C8     0.00   0.0  0
 GWG  CONST_16  N   C8  C3  C1     0.00   0.0  0
 GWG  CONST_17  N   N1  C1  C3     0.00   0.0  0
 GWG  CONST_18  C2  C1  C3  C4     0.00   0.0  0
 GWG  CONST_19  C   N   C8  C7     0.00   0.0  0
 GWG  CONST_20  C2  C1  C3  C8   180.00   0.0  0
 GWG  CONST_21  N   N1  C1  C2   180.00   0.0  0
 GWG  CONST_22  C   N   N1  C1   180.00   0.0  0
 GWG  CONST_23  C   N   C8  C3   180.00   0.0  0
 GWG  CONST_24  H3  C6  C5  C4   180.00   0.0  0
 GWG  CONST_25  H4  C7  C6  C5   180.00   0.0  0
 GWG  CONST_26  H1  C4  C5  C6   180.00   0.0  0
 GWG  CONST_27  H2  C5  C6  C7   180.00   0.0  0
 GWG  CONST_28  H5  N2  C2  C1   180.00   0.0  0
 GWG  CONST_29  H6  N2  C2  C1     0.00   0.0  0
 GWG  Var_01    O   C2  C1  N1  -179.95  30.0  2
 GWG  Var_02    H7  C   N   N1   101.44  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
 GWG  plan-1  N1  0.020
 GWG  plan-1  C4  0.020
 GWG  plan-1  C5  0.020
 GWG  plan-1  C6  0.020
 GWG  plan-1  C7  0.020
 GWG  plan-1  C8  0.020
 GWG  plan-1  C1  0.020
 GWG  plan-1  C3  0.020
 GWG  plan-1  N   0.020
 GWG  plan-1  C   0.020
 GWG  plan-1  H1  0.020
 GWG  plan-1  H2  0.020
 GWG  plan-1  H3  0.020
 GWG  plan-1  H4  0.020
 GWG  plan-1  C2  0.020
 GWG  plan-2  O   0.020
 GWG  plan-2  N2  0.020
 GWG  plan-2  C1  0.020
 GWG  plan-2  H5  0.020
 GWG  plan-2  H6  0.020
 GWG  plan-2  C2  0.020

