# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 02:51:20 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2
#
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
 6SN  6SN  5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine  ligand  21  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_6SN
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
 6SN  C1   C   CR16  0  -0.195  -1.3173   1.7611   0.1646
 6SN  C2   C   CR6   0  -0.017  -2.1803   0.6893  -0.0149
 6SN  C3   C   CR6   0   0.023  -1.6599  -0.5917  -0.1580
 6SN  C7   C   CR15  0  -0.567   3.0561   0.9631  -0.1217
 6SN  C8   C   CR5   0   0.402   4.2288   0.1993   0.0533
 6SN  CL1  CL  CL    0  -0.090  -3.8781   0.9597  -0.0592
 6SN  CL   CL  CL    0  -0.090  -2.7044  -1.9397  -0.3943
 6SN  C4   C   CR16  0  -0.265  -0.2905  -0.7977  -0.1238
 6SN  C5   C   CR6   0   0.085   0.5808   0.2725   0.0663
 6SN  C    C   CR16  0  -0.317   0.0482   1.5540   0.2083
 6SN  C6   C   CR5   0   0.444   2.0249   0.0738   0.1095
 6SN  N1   N   NR15  0  -0.529   2.6048  -1.1052   0.3919
 6SN  N    N   N     0  -0.310   3.9417  -1.0517   0.3689
 6SN  H1   H   HCR6  0   0.294  -1.7184   2.7588   0.2789
 6SN  H2   H   HCR5  0   0.270   2.9810   2.0012  -0.4018
 6SN  H3   H   HCR6  0   0.279   0.0837  -1.8031  -0.2649
 6SN  H4   H   HCR6  0   0.273   0.7026   2.4007   0.3662
 6SN  H5   H   HNR5  0   0.417   2.1549  -1.9591   0.6780
 6SN  H6   H   HNH2  0   0.378   5.6624   1.4168  -0.6559
 6SN  H7   H   HNH2  0   0.372   6.1990  -0.0865  -0.2165
 6SN  N2   N   NH2   0  -0.857   5.5333   0.6456  -0.0200

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
 6SN  CL1  C2  single    1.720  0.020  1.720
 6SN  C1   C2  aromatic  1.388  0.020  1.388
 6SN  C1   C   aromatic  1.382  0.020  1.382
 6SN  C2   C3  aromatic  1.390  0.020  1.390
 6SN  C    C5  aromatic  1.395  0.020  1.395
 6SN  C3   CL  single    1.722  0.020  1.722
 6SN  C3   C4  aromatic  1.385  0.020  1.385
 6SN  C5   C4  aromatic  1.393  0.020  1.393
 6SN  C5   C6  single    1.458  0.020  1.458
 6SN  N1   C6  aromatic  1.344  0.020  1.344
 6SN  N1   N   aromatic  1.338  0.020  1.338
 6SN  C6   C7  aromatic  1.381  0.020  1.381
 6SN  N    C8  aromatic  1.322  0.020  1.322
 6SN  C7   C8  aromatic  1.410  0.020  1.410
 6SN  C8   N2  single    1.381  0.020  1.381
 6SN  C1   H1  single    0.930  0.020  1.080
 6SN  C7   H2  single    0.930  0.020  1.080
 6SN  C4   H3  single    0.930  0.020  1.080
 6SN  C    H4  single    0.930  0.020  1.080
 6SN  N1   H5  single    0.860  0.020  1.020
 6SN  N2   H6  single    0.890  0.020  1.040
 6SN  N2   H7  single    0.890  0.020  1.040

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
 6SN  H1   C1  C   120.09  3.000
 6SN  H1   C1  C2  119.71  3.000
 6SN  C    C1  C2  120.19  3.000
 6SN  CL1  C2  C3  120.79  3.000
 6SN  C3   C2  C1  119.49  3.000
 6SN  CL1  C2  C1  119.73  3.000
 6SN  C4   C3  CL  119.12  3.000
 6SN  C4   C3  C2  120.31  3.000
 6SN  CL   C3  C2  120.56  3.000
 6SN  H2   C7  C6  127.70  3.000
 6SN  H2   C7  C8  127.72  3.000
 6SN  C6   C7  C8  104.56  3.000
 6SN  N2   C8  N   121.59  3.000
 6SN  N2   C8  C7  127.16  3.000
 6SN  N    C8  C7  111.20  3.000
 6SN  H3   C4  C5  121.01  3.000
 6SN  H3   C4  C3  118.49  3.000
 6SN  C5   C4  C3  120.49  3.000
 6SN  C6   C5  C   120.01  3.000
 6SN  C6   C5  C4  121.25  3.000
 6SN  C    C5  C4  118.74  3.000
 6SN  H4   C   C5  120.20  3.000
 6SN  H4   C   C1  119.02  3.000
 6SN  C5   C   C1  120.78  3.000
 6SN  N1   C6  C5  123.57  3.000
 6SN  N1   C6  C7  106.13  3.000
 6SN  C5   C6  C7  130.29  3.000
 6SN  H5   N1  N   119.02  3.000
 6SN  H5   N1  C6  127.67  3.000
 6SN  N    N1  C6  113.11  3.000
 6SN  N1   N   C8  105.00  3.000
 6SN  H7   N2  H6  110.36  3.000
 6SN  H7   N2  C8  113.53  3.000
 6SN  H6   N2  C8  113.69  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
 6SN  CONST_01  C4  C3  C2  C1     0.00  0.0  0
 6SN  CONST_02  C4  C5  C   C1     0.00  0.0  0
 6SN  CONST_03  C6  C5  C   C1   180.00  0.0  0
 6SN  CONST_04  C5  C   C1  C2     0.00  0.0  0
 6SN  CONST_05  C5  C4  C3  C2     0.00  0.0  0
 6SN  CONST_06  C   C1  C2  C3     0.00  0.0  0
 6SN  CONST_07  C   C5  C4  C3     0.00  0.0  0
 6SN  CONST_08  C6  C5  C4  C3   180.00  0.0  0
 6SN  CONST_11  N   N1  C6  C7     0.00  0.0  0
 6SN  CONST_12  N1  N   C8  C7     0.00  0.0  0
 6SN  CONST_13  C6  N1  N   C8     0.00  0.0  0
 6SN  CONST_14  C5  C6  C7  C8   180.00  0.0  0
 6SN  CONST_15  N1  C6  C7  C8     0.00  0.0  0
 6SN  CONST_17  N   N1  C6  C5   180.00  0.0  0
 6SN  CONST_19  N   C8  C7  C6     0.00  0.0  0
 6SN  CONST_20  CL  C3  C2  C1   180.00  0.0  0
 6SN  CONST_21  C   C1  C2  CL1  180.00  0.0  0
 6SN  CONST_22  C4  C3  C2  CL1  180.00  0.0  0
 6SN  CONST_23  C5  C4  C3  CL   180.00  0.0  0
 6SN  CONST_24  N2  C8  C7  C6   180.00  0.0  0
 6SN  CONST_25  N2  C8  N   N1   180.00  0.0  0
 6SN  CONST_26  H4  C   C1  C2   180.00  0.0  0
 6SN  CONST_27  H3  C4  C3  C2   180.00  0.0  0
 6SN  CONST_28  H1  C1  C2  C3   180.00  0.0  0
 6SN  CONST_29  H5  N1  C6  C7   180.00  0.0  0
 6SN  CONST_30  H2  C7  C6  C5     0.00  0.0  0

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
 6SN  plan-1  C7   0.020
 6SN  plan-1  C8   0.020
 6SN  plan-1  C5   0.020
 6SN  plan-1  C6   0.020
 6SN  plan-1  N1   0.020
 6SN  plan-1  N    0.020
 6SN  plan-1  H2   0.020
 6SN  plan-1  H5   0.020
 6SN  plan-1  N2   0.020
 6SN  plan-2  C1   0.020
 6SN  plan-2  C2   0.020
 6SN  plan-2  C3   0.020
 6SN  plan-2  CL1  0.020
 6SN  plan-2  CL   0.020
 6SN  plan-2  C4   0.020
 6SN  plan-2  C5   0.020
 6SN  plan-2  C    0.020
 6SN  plan-2  C6   0.020
 6SN  plan-2  H1   0.020
 6SN  plan-2  H3   0.020
 6SN  plan-2  H4   0.020
 6SN  plan-3  C8   0.020
 6SN  plan-3  H6   0.020
 6SN  plan-3  H7   0.020
 6SN  plan-3  N2   0.020

