# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 06:35:57 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: 1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1n(ncc1c2[nH]nnn2)c3ccc(Cl)cc3Cl
#
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
 J84  J84  1-(2,4-dichlorophenyl)-4-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine  ligand  26  19  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J84
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
 J84  C14   C   CR5   0   0.496  -3.7536  -0.1585   0.0363
 J84  C12   C   CR15  0  -0.055  -1.9676   1.1649  -1.2744
 J84  C11   C   CR5   0  -0.220  -2.4292   0.1634  -0.3893
 J84  C01   C   CR16  0  -0.210   3.0720  -1.4236  -0.9624
 J84  C02   C   CR16  0  -0.268   1.7241  -1.1525  -1.1259
 J84  C03   C   CR6   0   0.353   1.1198  -0.1233  -0.4200
 J84  C04   C   CR6   0  -0.060   1.8782   0.6383   0.4651
 J84  C05   C   CR16  0  -0.180   3.2289   0.3875   0.6381
 J84  C06   C   CR6   0  -0.035   3.8087  -0.6454  -0.0828
 J84  C10   C   CR5   0   0.605  -1.2702  -0.4794   0.0431
 J84  N09   N   NR5   0  -0.450  -0.2525   0.1430  -0.5874
 J84  N13   N   N     0  -0.282  -0.6688   1.1587  -1.3883
 J84  N15   N   NR15  0  -0.511  -4.8904   0.4382  -0.3366
 J84  N16   N   N     0  -0.084  -5.9099  -0.1422   0.2853
 J84  N17   N   N     0  -0.135  -5.4134  -1.0595   1.0102
 J84  N18   N   N     0  -0.388  -4.0872  -1.1093   0.8900
 J84  N19   N   NH2   0  -0.846  -1.1055  -1.5424   0.8570
 J84  CL07  CL  CL    0  -0.096   5.4911  -0.9653   0.1280
 J84  CL08  CL  CL    0  -0.073   1.1264   1.8983   1.3613
 J84  H2    H   HCR6  0   0.297   3.5390  -2.2262  -1.5153
 J84  H3    H   HCR6  0   0.297   1.1315  -1.7430  -1.8117
 J84  H4    H   HCR6  0   0.311   3.8142   0.9827   1.3247
 J84  H5    H   HNR5  0   0.445  -5.0473   1.2087  -0.9704
 J84  H6    H   HNH2  0   0.412  -1.9085  -1.7930   1.4141
 J84  H7    H   HNH2  0   0.404  -0.2215  -1.6539   1.3285
 J84  H1    H   HCR5  0   0.274  -2.5577   1.8830  -1.8247

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
 J84  CL07  C06   single    1.725  0.020  1.725
 J84  C06   C05   aromatic  1.387  0.020  1.387
 J84  C06   C01   aromatic  1.386  0.020  1.386
 J84  C05   C04   aromatic  1.385  0.020  1.385
 J84  C01   C02   aromatic  1.385  0.020  1.385
 J84  C04   CL08  single    1.719  0.020  1.719
 J84  C04   C03   aromatic  1.392  0.020  1.392
 J84  C02   C03   aromatic  1.387  0.020  1.387
 J84  C03   N09   single    1.408  0.020  1.408
 J84  N19   C10   single    1.349  0.020  1.349
 J84  N09   C10   aromatic  1.349  0.020  1.349
 J84  N09   N13   aromatic  1.359  0.020  1.359
 J84  C10   C11   aromatic  1.394  0.020  1.394
 J84  N13   C12   aromatic  1.304  0.020  1.304
 J84  C11   C14   single    1.428  0.020  1.428
 J84  C11   C12   aromatic  1.414  0.020  1.414
 J84  N18   C14   aromatic  1.321  0.020  1.321
 J84  N18   N17   aromatic  1.333  0.020  1.333
 J84  C14   N15   aromatic  1.337  0.020  1.337
 J84  N17   N16   aromatic  1.270  0.020  1.270
 J84  N15   N16   aromatic  1.328  0.020  1.328
 J84  C12   H1    single    0.930  0.020  1.080
 J84  C01   H2    single    0.930  0.020  1.080
 J84  C02   H3    single    0.930  0.020  1.080
 J84  C05   H4    single    0.930  0.020  1.080
 J84  N15   H5    single    0.860  0.020  1.020
 J84  N19   H6    single    0.890  0.020  1.040
 J84  N19   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
 J84  N18   C14  N15  106.67  3.000
 J84  N15   C14  C11  127.22  3.000
 J84  N18   C14  C11  126.11  3.000
 J84  H1    C12  N13  120.19  3.000
 J84  H1    C12  C11  127.70  3.000
 J84  N13   C12  C11  112.11  3.000
 J84  C10   C11  C12  104.44  3.000
 J84  C12   C11  C14  130.47  3.000
 J84  C10   C11  C14  125.08  3.000
 J84  H2    C01  C06  120.79  3.000
 J84  H2    C01  C02  120.38  3.000
 J84  C06   C01  C02  118.83  3.000
 J84  H3    C02  C03  119.29  3.000
 J84  H3    C02  C01  120.08  3.000
 J84  C03   C02  C01  120.63  3.000
 J84  N09   C03  C04  120.20  3.000
 J84  N09   C03  C02  120.31  3.000
 J84  C04   C03  C02  119.49  3.000
 J84  CL08  C04  C05  119.62  3.000
 J84  CL08  C04  C03  119.61  3.000
 J84  C05   C04  C03  120.78  3.000
 J84  H4    C05  C06  120.93  3.000
 J84  H4    C05  C04  120.52  3.000
 J84  C06   C05  C04  118.55  3.000
 J84  CL07  C06  C05  118.84  3.000
 J84  C05   C06  C01  121.72  3.000
 J84  CL07  C06  C01  119.44  3.000
 J84  N19   C10  N09  123.60  3.000
 J84  N09   C10  C11  105.63  3.000
 J84  N19   C10  C11  130.70  3.000
 J84  N13   N09  C10  112.90  3.000
 J84  N13   N09  C03  120.67  3.000
 J84  C10   N09  C03  126.33  3.000
 J84  N09   N13  C12  104.91  3.000
 J84  H5    N15  N16  120.54  3.000
 J84  H5    N15  C14  130.36  3.000
 J84  N16   N15  C14  109.10  3.000
 J84  N17   N16  N15  106.43  3.000
 J84  N18   N17  N16  111.38  3.000
 J84  N17   N18  C14  106.43  3.000
 J84  H7    N19  H6   114.35  3.000
 J84  H7    N19  C10  118.45  3.000
 J84  H6    N19  C10  115.57  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
 J84  CONST_01  N09   C10  C11  C14  180.00  0.0  0
 J84  CONST_02  N13   C12  C11  C14  180.00  0.0  0
 J84  CONST_03  N16   N17  N18  C14    0.00  0.0  0
 J84  CONST_04  N17   N16  N15  C14    0.00  0.0  0
 J84  CONST_05  C03   N09  N13  C12  180.00  0.0  0
 J84  CONST_06  C10   N09  N13  C12    0.00  0.0  0
 J84  CONST_07  N09   C10  C11  C12    0.00  0.0  0
 J84  CONST_08  N18   C14  C11  C12  180.00  0.0  0
 J84  CONST_09  N15   C14  C11  C12    0.00  0.0  0
 J84  CONST_10  C03   N09  C10  C11  180.00  0.0  0
 J84  CONST_11  N13   N09  C10  C11    0.00  0.0  0
 J84  CONST_12  N17   N18  C14  C11  180.00  0.0  0
 J84  CONST_13  N16   N15  C14  C11  180.00  0.0  0
 J84  CONST_14  N09   N13  C12  C11    0.00  0.0  0
 J84  CONST_15  C04   C05  C06  C01    0.00  0.0  0
 J84  CONST_16  C04   C03  C02  C01    0.00  0.0  0
 J84  CONST_17  N09   C03  C02  C01  180.00  0.0  0
 J84  CONST_18  C05   C06  C01  C02    0.00  0.0  0
 J84  CONST_19  C05   C04  C03  C02    0.00  0.0  0
 J84  CONST_22  C06   C05  C04  C03    0.00  0.0  0
 J84  CONST_23  C06   C01  C02  C03    0.00  0.0  0
 J84  CONST_26  N09   C03  C04  C05  180.00  0.0  0
 J84  CONST_27  N18   C14  C11  C10    0.00  0.0  0
 J84  CONST_28  N15   C14  C11  C10  180.00  0.0  0
 J84  CONST_29  N13   C12  C11  C10    0.00  0.0  0
 J84  CONST_30  N17   N18  C14  N15    0.00  0.0  0
 J84  CONST_31  N18   N17  N16  N15    0.00  0.0  0
 J84  CONST_32  N18   C14  N15  N16    0.00  0.0  0
 J84  CONST_33  N19   C10  C11  C14    0.00  0.0  0
 J84  CONST_34  N19   C10  C11  C12  180.00  0.0  0
 J84  CONST_35  CL07  C06  C01  C02  180.00  0.0  0
 J84  CONST_36  CL08  C04  C03  C02  180.00  0.0  0
 J84  CONST_37  N19   C10  N09  C03    0.00  0.0  0
 J84  CONST_38  CL07  C06  C05  C04  180.00  0.0  0
 J84  CONST_39  CL08  C04  C05  C06  180.00  0.0  0
 J84  CONST_40  CL08  C04  C03  N09    0.00  0.0  0
 J84  CONST_41  N19   C10  N09  N13  180.00  0.0  0
 J84  CONST_42  H1    C12  C11  C14    0.00  0.0  0
 J84  CONST_43  H5    N15  C14  C11    0.00  0.0  0
 J84  CONST_44  H4    C05  C06  C01  180.00  0.0  0
 J84  CONST_45  H2    C01  C02  C03  180.00  0.0  0
 J84  CONST_46  H3    C02  C03  C04  180.00  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
 J84  plan-1  C14   0.020
 J84  plan-1  C12   0.020
 J84  plan-1  C11   0.020
 J84  plan-1  C03   0.020
 J84  plan-1  C10   0.020
 J84  plan-1  N09   0.020
 J84  plan-1  N13   0.020
 J84  plan-1  N19   0.020
 J84  plan-1  H1    0.020
 J84  plan-2  C14   0.020
 J84  plan-2  C11   0.020
 J84  plan-2  N15   0.020
 J84  plan-2  N16   0.020
 J84  plan-2  N17   0.020
 J84  plan-2  N18   0.020
 J84  plan-2  H5    0.020
 J84  plan-3  C01   0.020
 J84  plan-3  C02   0.020
 J84  plan-3  C03   0.020
 J84  plan-3  C04   0.020
 J84  plan-3  C05   0.020
 J84  plan-3  C06   0.020
 J84  plan-3  N09   0.020
 J84  plan-3  CL07  0.020
 J84  plan-3  CL08  0.020
 J84  plan-3  H2    0.020
 J84  plan-3  H3    0.020
 J84  plan-3  H4    0.020
 J84  plan-4  C10   0.020
 J84  plan-4  N19   0.020
 J84  plan-4  H6    0.020
 J84  plan-4  H7    0.020

