# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:27:26 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(cc1)c2n[nH]c3CCCCc23
#
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
 EK0  EK0  3-(4-chlorophenyl)-4,5,6,7-tetrahydro-1H-indazole  ligand  29  16  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EK0
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
 EK0  CL   CL  CL    0  -0.131  -5.1118   0.2825  -0.0123
 EK0  C1   C   CR6   0  -0.058  -3.4015   0.0001  -0.0183
 EK0  C6   C   CR16  0  -0.191  -2.5462   0.9864  -0.4800
 EK0  C5   C   CR16  0  -0.341  -1.1790   0.7530  -0.4803
 EK0  C4   C   CR6   0   0.078  -0.6506  -0.4537  -0.0208
 EK0  C3   C   CR16  0  -0.302  -1.5397  -1.4301   0.4360
 EK0  C2   C   CR16  0  -0.197  -2.9066  -1.2125   0.4386
 EK0  C7   C   CR5   0   0.205   0.7923  -0.7048  -0.0214
 EK0  C9   C   CR5   0  -0.164   1.8625   0.2203   0.0282
 EK0  C10  C   CH2   0  -0.524   1.9269   1.7118   0.1135
 EK0  C11  C   CH2   0  -0.448   3.3226   2.1487   0.5677
 EK0  C12  C   CH2   0  -0.448   4.4268   1.4122  -0.1885
 EK0  C13  C   CH2   0  -0.505   4.4015  -0.0902   0.1022
 EK0  C8   C   CR5   0   0.392   2.9932  -0.5649   0.0301
 EK0  N2   N   NR15  0  -0.497   2.5701  -1.8404  -0.0143
 EK0  N1   N   N     0  -0.295   1.2495  -1.9504  -0.0452
 EK0  H5   H   HCR6  0   0.280  -2.9350   1.9269  -0.8459
 EK0  H4   H   HCR6  0   0.267  -0.5284   1.5248  -0.8684
 EK0  H3   H   HCR6  0   0.259  -1.1591  -2.3733   0.8044
 EK0  H2   H   HCR6  0   0.279  -3.5779  -1.9803   0.7997
 EK0  H7   H   HCH2  0   0.237   1.7046   2.1634  -0.8593
 EK0  H6   H   HCH2  0   0.245   1.1726   2.0972   0.8044
 EK0  H9   H   HCH2  0   0.238   3.4296   3.2260   0.4289
 EK0  H8   H   HCH2  0   0.226   3.4321   1.9583   1.6399
 EK0  H11  H   HCH2  0   0.228   4.3040   1.5767  -1.2631
 EK0  H10  H   HCH2  0   0.242   5.4035   1.8167   0.0812
 EK0  H12  H   HCH2  0   0.260   5.0361  -0.6317  -0.6031
 EK0  H13  H   HCH2  0   0.253   4.8074  -0.2855   1.0996
 EK0  H1   H   HNR5  0   0.413   3.1385  -2.6724  -0.0367

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
 EK0  CL   C1   single    1.733  0.020  1.733
 EK0  C6   C1   aromatic  1.385  0.020  1.385
 EK0  C6   C5   aromatic  1.387  0.020  1.387
 EK0  C1   C2   aromatic  1.387  0.020  1.387
 EK0  C5   C4   aromatic  1.395  0.020  1.395
 EK0  C2   C3   aromatic  1.384  0.020  1.384
 EK0  C4   C3   aromatic  1.397  0.020  1.397
 EK0  C4   C7   single    1.465  0.020  1.465
 EK0  C7   N1   aromatic  1.327  0.020  1.327
 EK0  C7   C9   aromatic  1.415  0.020  1.415
 EK0  N1   N2   aromatic  1.326  0.020  1.326
 EK0  C9   C10  single    1.495  0.020  1.495
 EK0  C9   C8   aromatic  1.377  0.020  1.377
 EK0  C10  C11  single    1.531  0.020  1.531
 EK0  N2   C8   aromatic  1.345  0.020  1.345
 EK0  C8   C13  single    1.488  0.020  1.488
 EK0  C12  C11  single    1.528  0.020  1.528
 EK0  C12  C13  single    1.530  0.020  1.530
 EK0  C6   H5   single    0.930  0.020  1.080
 EK0  C5   H4   single    0.930  0.020  1.080
 EK0  C3   H3   single    0.930  0.020  1.080
 EK0  C2   H2   single    0.930  0.020  1.080
 EK0  C10  H7   single    0.970  0.020  1.090
 EK0  C10  H6   single    0.970  0.020  1.090
 EK0  C11  H9   single    0.970  0.020  1.090
 EK0  C11  H8   single    0.970  0.020  1.090
 EK0  C12  H11  single    0.970  0.020  1.090
 EK0  C12  H10  single    0.970  0.020  1.090
 EK0  C13  H12  single    0.970  0.020  1.090
 EK0  C13  H13  single    0.970  0.020  1.090
 EK0  N2   H1   single    0.860  0.020  1.020

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
 EK0  C2   C1   C6   120.81  3.000
 EK0  C2   C1   CL   119.56  3.000
 EK0  C6   C1   CL   119.64  3.000
 EK0  H5   C6   C5   120.05  3.000
 EK0  H5   C6   C1   120.67  3.000
 EK0  C5   C6   C1   119.28  3.000
 EK0  H4   C5   C4   120.50  3.000
 EK0  H4   C5   C6   118.23  3.000
 EK0  C4   C5   C6   121.26  3.000
 EK0  C7   C4   C3   120.48  3.000
 EK0  C7   C4   C5   121.42  3.000
 EK0  C3   C4   C5   118.10  3.000
 EK0  H3   C3   C2   118.93  3.000
 EK0  H3   C3   C4   119.79  3.000
 EK0  C2   C3   C4   121.28  3.000
 EK0  H2   C2   C3   120.12  3.000
 EK0  H2   C2   C1   120.59  3.000
 EK0  C3   C2   C1   119.28  3.000
 EK0  N1   C7   C9   110.71  3.000
 EK0  C9   C7   C4   129.26  3.000
 EK0  N1   C7   C4   120.02  3.000
 EK0  C8   C9   C10  122.24  3.000
 EK0  C8   C9   C7   104.37  3.000
 EK0  C10  C9   C7   133.35  3.000
 EK0  H6   C10  H7   106.02  3.000
 EK0  H6   C10  C11  109.94  3.000
 EK0  H7   C10  C11  109.31  3.000
 EK0  H6   C10  C9   110.97  3.000
 EK0  H7   C10  C9   110.60  3.000
 EK0  C11  C10  C9   109.92  3.000
 EK0  H8   C11  H9   106.65  3.000
 EK0  H8   C11  C12  109.19  3.000
 EK0  H9   C11  C12  110.01  3.000
 EK0  H8   C11  C10  109.39  3.000
 EK0  H9   C11  C10  109.47  3.000
 EK0  C12  C11  C10  111.99  3.000
 EK0  H10  C12  H11  106.71  3.000
 EK0  H10  C12  C13  109.38  3.000
 EK0  H11  C12  C13  109.41  3.000
 EK0  H10  C12  C11  110.24  3.000
 EK0  H11  C12  C11  109.42  3.000
 EK0  C13  C12  C11  111.55  3.000
 EK0  H13  C13  H12  106.52  3.000
 EK0  H13  C13  C8   109.77  3.000
 EK0  H12  C13  C8   111.13  3.000
 EK0  H13  C13  C12  110.01  3.000
 EK0  H12  C13  C12  110.76  3.000
 EK0  C8   C13  C12  108.64  3.000
 EK0  N2   C8   C13  127.02  3.000
 EK0  C13  C8   C9   126.55  3.000
 EK0  N2   C8   C9   106.42  3.000
 EK0  H1   N2   N1   119.53  3.000
 EK0  H1   N2   C8   127.33  3.000
 EK0  N1   N2   C8   113.14  3.000
 EK0  N2   N1   C7   105.36  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
 EK0  CONST_01  C4   C5   C6   C1     0.00   0.0  0
 EK0  CONST_02  C4   C3   C2   C1     0.00   0.0  0
 EK0  CONST_03  C3   C2   C1   C6     0.00   0.0  0
 EK0  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 EK0  CONST_05  C7   C4   C5   C6   180.00   0.0  0
 EK0  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 EK0  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 EK0  CONST_10  N2   N1   C7   C4   180.00   0.0  0
 EK0  CONST_11  C8   C9   C7   C4   180.00   0.0  0
 EK0  CONST_14  C7   C4   C3   C2   180.00   0.0  0
 EK0  CONST_15  C8   N2   N1   C7     0.00   0.0  0
 EK0  CONST_16  N2   C8   C9   C7     0.00   0.0  0
 EK0  CONST_17  N2   N1   C7   C9     0.00   0.0  0
 EK0  CONST_18  N1   N2   C8   C9     0.00   0.0  0
 EK0  CONST_19  N1   C7   C9   C8     0.00   0.0  0
 EK0  CONST_20  C10  C9   C7   C4     0.00   0.0  0
 EK0  CONST_21  C5   C6   C1   CL   180.00   0.0  0
 EK0  CONST_22  C3   C2   C1   CL   180.00   0.0  0
 EK0  CONST_23  H4   C5   C6   C1   180.00   0.0  0
 EK0  CONST_24  H3   C3   C2   C1   180.00   0.0  0
 EK0  CONST_25  H2   C2   C1   C6   180.00   0.0  0
 EK0  CONST_26  H5   C6   C5   C4   180.00   0.0  0
 EK0  CONST_27  H1   N2   N1   C7   180.00   0.0  0
 EK0  Var_01    C11  C10  C9   C7   162.50  30.0  1
 EK0  Var_02    C12  C11  C10  C9    45.99  30.0  1
 EK0  Var_03    C12  C13  C8   C9   -14.49  30.0  1
 EK0  Var_04    C13  C12  C11  C10  -64.12  30.0  1
 EK0  Var_05    C8   C13  C12  C11   44.94  30.0  1

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
 EK0  plan-1  CL   0.020
 EK0  plan-1  C1   0.020
 EK0  plan-1  C6   0.020
 EK0  plan-1  C5   0.020
 EK0  plan-1  C4   0.020
 EK0  plan-1  C3   0.020
 EK0  plan-1  C2   0.020
 EK0  plan-1  C7   0.020
 EK0  plan-1  H5   0.020
 EK0  plan-1  H4   0.020
 EK0  plan-1  H3   0.020
 EK0  plan-1  H2   0.020
 EK0  plan-2  C4   0.020
 EK0  plan-2  C7   0.020
 EK0  plan-2  C9   0.020
 EK0  plan-2  C10  0.020
 EK0  plan-2  C13  0.020
 EK0  plan-2  C8   0.020
 EK0  plan-2  N2   0.020
 EK0  plan-2  N1   0.020
 EK0  plan-2  H1   0.020

