# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 11:45:05 2020
#   Inital geometry file: a 58 line input string
#   Ligand name: 4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1[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
 M2K  M2K  '4,5,6,7-tetrahydro-2~{H}-indazole-3-carboxylic acid'  ligand  21  12  .  2021-08-14  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_M2K
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
 M2K  C10  C  CH2    0  -0.499  -2.6033   0.9017   0.0655
 M2K  C13  C  CH2    0  -0.448  -3.0832  -0.4858  -0.3644
 M2K  C22  C  CR5    0  -0.129  -0.2944  -0.2032   0.0151
 M2K  O01  O  O      0  -0.581   2.3424  -1.6147  -0.0695
 M2K  O04  O  OC    -1  -0.606   3.3272   0.3951  -0.0201
 M2K  C05  C  CR5    0   0.167   0.9973   0.2916  -0.0025
 M2K  N06  N  NR15   0  -0.471   0.8701   1.6336   0.0131
 M2K  N07  N  N      0  -0.308  -0.3872   2.0528   0.0332
 M2K  C09  C  CR5    0   0.222  -1.1104   0.9419   0.0352
 M2K  C16  C  CH2    0  -0.448  -2.3181  -1.5911   0.3619
 M2K  C19  C  CH2    0  -0.491  -0.8330  -1.5966  -0.0069
 M2K  H1   H  HCH2   0   0.242  -3.0283   1.6761  -0.5773
 M2K  H2   H  HCH2   0   0.235  -2.9638   1.1123   1.0779
 M2K  H3   H  HCH2   0   0.233  -4.1538  -0.5798  -0.1730
 M2K  H4   H  HCH2   0   0.220  -2.9482  -0.6020  -1.4447
 M2K  H6   H  HNR5   0   0.398   1.6315   2.2932   0.0053
 M2K  H7   H  HCH2   0   0.217  -2.4278  -1.4508   1.4424
 M2K  H8   H  HCH2   0   0.231  -2.7555  -2.5645   0.1301
 M2K  H9   H  HCH2   0   0.223  -0.7073  -2.0278  -1.0054
 M2K  H10  H  HCH2   0   0.234  -0.2724  -2.2434   0.6690
 M2K  C03  C  C      0   0.359   2.3432  -0.3714  -0.0333

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
 M2K  N07  N06  aromatic  1.326  0.020  1.326
 M2K  N07  C09  aromatic  1.326  0.020  1.326
 M2K  N06  C05  aromatic  1.348  0.020  1.348
 M2K  C09  C10  single    1.494  0.020  1.494
 M2K  C09  C22  aromatic  1.406  0.020  1.406
 M2K  C10  C13  single    1.530  0.020  1.530
 M2K  C05  C22  aromatic  1.383  0.020  1.383
 M2K  C05  C03  single    1.501  0.020  1.501
 M2K  O01  C03  deloc     1.244  0.020  1.244
 M2K  C22  C19  single    1.494  0.020  1.494
 M2K  C03  O04  deloc     1.247  0.020  1.247
 M2K  C13  C16  single    1.528  0.020  1.528
 M2K  C19  C16  single    1.530  0.020  1.530
 M2K  C10  H1   single    0.970  0.020  1.090
 M2K  C10  H2   single    0.970  0.020  1.090
 M2K  C13  H3   single    0.970  0.020  1.090
 M2K  C13  H4   single    0.970  0.020  1.090
 M2K  N06  H6   single    0.860  0.020  1.020
 M2K  C16  H7   single    0.970  0.020  1.090
 M2K  C16  H8   single    0.970  0.020  1.090
 M2K  C19  H9   single    0.970  0.020  1.090
 M2K  C19  H10  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
 M2K  H2   C10  H1   106.23  3.000
 M2K  H2   C10  C09  110.03  3.000
 M2K  H1   C10  C09  110.96  3.000
 M2K  H2   C10  C13  109.33  3.000
 M2K  H1   C10  C13  110.83  3.000
 M2K  C09  C10  C13  109.41  3.000
 M2K  H4   C13  H3   106.54  3.000
 M2K  H4   C13  C16  109.30  3.000
 M2K  H3   C13  C16  110.21  3.000
 M2K  H4   C13  C10  109.56  3.000
 M2K  H3   C13  C10  109.66  3.000
 M2K  C16  C13  C10  111.44  3.000
 M2K  C19  C22  C09  123.39  3.000
 M2K  C19  C22  C05  132.07  3.000
 M2K  C09  C22  C05  104.52  3.000
 M2K  N06  C05  C03  121.64  3.000
 M2K  C03  C05  C22  132.82  3.000
 M2K  N06  C05  C22  105.54  3.000
 M2K  H6   N06  N07  120.66  3.000
 M2K  H6   N06  C05  125.48  3.000
 M2K  N07  N06  C05  113.86  3.000
 M2K  C09  N07  N06  104.62  3.000
 M2K  N07  C09  C22  111.46  3.000
 M2K  C22  C09  C10  123.94  3.000
 M2K  N07  C09  C10  124.60  3.000
 M2K  H8   C16  H7   106.47  3.000
 M2K  H8   C16  C19  109.53  3.000
 M2K  H7   C16  C19  109.60  3.000
 M2K  H8   C16  C13  110.08  3.000
 M2K  H7   C16  C13  109.04  3.000
 M2K  C19  C16  C13  111.96  3.000
 M2K  H10  C19  H9   105.82  3.000
 M2K  H10  C19  C16  110.58  3.000
 M2K  H9   C19  C16  109.43  3.000
 M2K  H10  C19  C22  111.02  3.000
 M2K  H9   C19  C22  109.84  3.000
 M2K  C16  C19  C22  110.06  3.000
 M2K  C05  C03  O04  115.83  3.000
 M2K  O04  C03  O01  127.96  3.000
 M2K  C05  C03  O01  116.21  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
 M2K  CONST_01  N06  N07  C09  C22    0.00   0.0  0
 M2K  CONST_02  N07  N06  C05  C22    0.00   0.0  0
 M2K  CONST_03  C09  N07  N06  C05    0.00   0.0  0
 M2K  CONST_04  N07  C09  C22  C05    0.00   0.0  0
 M2K  CONST_05  C09  C22  C05  N06    0.00   0.0  0
 M2K  CONST_06  N07  N06  C05  C03  180.00   0.0  0
 M2K  CONST_07  C09  C22  C05  C03  180.00   0.0  0
 M2K  CONST_08  C19  C22  C05  C03    0.00   0.0  0
 M2K  CONST_09  H6   N06  C05  C22  180.00   0.0  0
 M2K  Var_01    C19  C16  C13  C10  -64.61  30.0  1
 M2K  Var_02    N07  C09  C10  C13  162.93  30.0  1
 M2K  Var_03    C22  C19  C16  C13   45.05  30.0  1
 M2K  Var_04    C16  C19  C22  C05  166.56  30.0  1
 M2K  Var_05    C16  C13  C10  C09   47.53  30.0  1
 M2K  Var_06    O01  C03  C05  C22    1.19  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
 M2K  plan-1  O01  0.020
 M2K  plan-1  O04  0.020
 M2K  plan-1  C05  0.020
 M2K  plan-1  C03  0.020
 M2K  plan-2  C10  0.020
 M2K  plan-2  C22  0.020
 M2K  plan-2  C05  0.020
 M2K  plan-2  N06  0.020
 M2K  plan-2  N07  0.020
 M2K  plan-2  C09  0.020
 M2K  plan-2  C19  0.020
 M2K  plan-2  H6   0.020
 M2K  plan-2  C03  0.020

