# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 06:28:25 2020
#   Inital geometry file: a 105 line input string
#   Ligand name: 1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C(=O)NCc1cn(Cc2ccc(Br)cc2)nn1)[S](O)(=O)=O
#
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
 J05  J05  '1-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylamino]-2-methyl-1-oxidanylidene-propane-2-sulfonic acid'  ligand  40  24  .  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_J05
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
 J05  C1   C   CR6    0   0.121   3.2916  -1.2348  -0.7538
 J05  C2   C   CR16   0  -0.273   3.7999  -0.9949   0.5198
 J05  C20  C   CH3    0  -0.640  -4.9993  -1.9683   0.0941
 J05  C21  C   CH3    0  -0.637  -6.2421  -0.5796   1.7664
 J05  C12  C   CR5    0   0.160  -0.7378  -0.0455   0.1380
 J05  C13  C   CR15   0  -0.069   0.1889  -0.3185  -0.8342
 J05  C14  C   CH2    0  -0.386  -1.8202   0.9821   0.1442
 J05  C16  C   C      0   0.607  -3.9788   0.1520   0.9644
 J05  C19  C   CT     0  -0.443  -5.2917  -0.5460   0.5757
 J05  C3   C   CR16   0  -0.213   4.9662  -0.2682   0.6942
 J05  C4   C   CR6    0  -0.119   5.6302   0.2209  -0.4235
 J05  C5   C   CR16   0  -0.212   5.1440  -0.0048  -1.7009
 J05  C6   C   CR16   0  -0.297   3.9707  -0.7324  -1.8553
 J05  C8   C   CH2    0  -0.408   2.0265  -2.0306  -0.9310
 J05  N10  N   N      0  -0.097   0.4273  -1.7110   0.8453
 J05  N11  N   N      0  -0.304  -0.5481  -0.9261   1.1454
 J05  N15  N   NH1    0  -0.628  -3.1297   0.4021  -0.0437
 J05  N9   N   NR5    0  -0.243   0.8801  -1.3622  -0.3464
 J05  O1   O   OS     0  -0.747  -6.1531   1.7898  -0.2886
 J05  O18  O   O      0  -0.487  -3.7225   0.4143   2.1296
 J05  O24  O   OS     0  -0.750  -5.2620   0.2228  -1.9749
 J05  S22  S   S      0   1.431  -6.1117   0.3979  -0.7721
 J05  BR7  BR  BR     0  -0.042   7.2227   1.2083  -0.1956
 J05  H1   H   HCR6   0   0.269   3.2867  -1.3793   1.3929
 J05  H2   H   HCH3   0   0.247  -5.9229  -2.4666  -0.2006
 J05  H3   H   HCH3   0   0.244  -4.3136  -1.9991  -0.7505
 J05  H4   H   HCH3   0   0.245  -4.5569  -2.5479   0.9057
 J05  H5   H   HCH3   0   0.240  -5.7906  -1.1220   2.5956
 J05  H6   H   HCH3   0   0.239  -6.4980   0.4189   2.1172
 J05  H7   H   HCH3   0   0.240  -7.1620  -1.0933   1.4944
 J05  H8   H   HCR5   0   0.312   0.3931   0.1276  -1.7930
 J05  H9   H   HCH2   0   0.268  -1.8100   1.5364   1.0818
 J05  H10  H   HCH2   0   0.273  -1.6404   1.6994  -0.6563
 J05  H11  H   HCR6   0   0.283   5.3474  -0.0944   1.6913
 J05  H12  H   HCR6   0   0.283   5.6600   0.3748  -2.5724
 J05  H13  H   HCR6   0   0.272   3.5896  -0.9073  -2.8538
 J05  H14  H   HCH2   0   0.300   1.8200  -2.2018  -1.9865
 J05  H15  H   HCH2   0   0.304   2.1047  -3.0038  -0.4478
 J05  H16  H   HNH1   0   0.402  -3.4343   0.2156  -0.9890
 J05  O2   O   OS    -1  -0.744  -7.4421  -0.2127  -0.9384

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
 J05  O24  S22  deloc     1.483  0.020  1.483
 J05  S22  O1   deloc     1.474  0.020  1.474
 J05  S22  C19  single    1.838  0.020  1.838
 J05  C20  C19  single    1.530  0.020  1.530
 J05  C19  C21  single    1.524  0.020  1.524
 J05  C19  C16  single    1.537  0.020  1.537
 J05  N15  C16  single    1.342  0.020  1.342
 J05  N15  C14  single    1.444  0.020  1.444
 J05  C16  O18  double    1.222  0.020  1.222
 J05  C14  C12  single    1.493  0.020  1.493
 J05  N11  C12  aromatic  1.351  0.020  1.351
 J05  N11  N10  aromatic  1.287  0.020  1.287
 J05  C12  C13  aromatic  1.371  0.020  1.371
 J05  N10  N9   aromatic  1.322  0.020  1.322
 J05  C13  N9   aromatic  1.343  0.020  1.343
 J05  N9   C8   single    1.450  0.020  1.450
 J05  C8   C1   single    1.505  0.020  1.505
 J05  C1   C2   aromatic  1.392  0.020  1.392
 J05  C1   C6   aromatic  1.388  0.020  1.388
 J05  C2   C3   aromatic  1.385  0.020  1.385
 J05  C6   C5   aromatic  1.389  0.020  1.389
 J05  C3   C4   aromatic  1.389  0.020  1.389
 J05  C5   C4   aromatic  1.385  0.020  1.385
 J05  C4   BR7  single    1.888  0.020  1.888
 J05  C2   H1   single    0.930  0.020  1.080
 J05  C20  H2   single    0.970  0.020  1.090
 J05  C20  H3   single    0.970  0.020  1.090
 J05  C20  H4   single    0.970  0.020  1.090
 J05  C21  H5   single    0.970  0.020  1.090
 J05  C21  H6   single    0.970  0.020  1.090
 J05  C21  H7   single    0.970  0.020  1.090
 J05  C13  H8   single    0.930  0.020  1.080
 J05  C14  H9   single    0.970  0.020  1.090
 J05  C14  H10  single    0.970  0.020  1.090
 J05  C3   H11  single    0.930  0.020  1.080
 J05  C5   H12  single    0.930  0.020  1.080
 J05  C6   H13  single    0.930  0.020  1.080
 J05  C8   H14  single    0.970  0.020  1.090
 J05  C8   H15  single    0.970  0.020  1.090
 J05  N15  H16  single    0.860  0.020  1.020
 J05  S22  O2   deloc     1.473  0.020  1.473

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
 J05  C8   C1   C6   120.61  3.000
 J05  C6   C1   C2   119.01  3.000
 J05  C8   C1   C2   120.38  3.000
 J05  H1   C2   C3   118.92  3.000
 J05  H1   C2   C1   120.22  3.000
 J05  C3   C2   C1   120.86  3.000
 J05  H4   C20  H3   107.87  3.000
 J05  H4   C20  H2   107.57  3.000
 J05  H3   C20  H2   108.13  3.000
 J05  H4   C20  C19  109.70  3.000
 J05  H3   C20  C19  113.02  3.000
 J05  H2   C20  C19  110.37  3.000
 J05  H7   C21  H6   108.35  3.000
 J05  H7   C21  H5   107.80  3.000
 J05  H6   C21  H5   107.99  3.000
 J05  H7   C21  C19  110.02  3.000
 J05  H6   C21  C19  112.22  3.000
 J05  H5   C21  C19  110.33  3.000
 J05  N11  C12  C14  123.18  3.000
 J05  N11  C12  C13  107.70  3.000
 J05  C14  C12  C13  129.09  3.000
 J05  H8   C13  N9   123.19  3.000
 J05  H8   C13  C12  132.62  3.000
 J05  N9   C13  C12  104.19  3.000
 J05  H10  C14  H9   107.21  3.000
 J05  H10  C14  N15  108.56  3.000
 J05  H9   C14  N15  108.96  3.000
 J05  H10  C14  C12  109.29  3.000
 J05  H9   C14  C12  110.31  3.000
 J05  N15  C14  C12  112.36  3.000
 J05  O18  C16  N15  122.95  3.000
 J05  O18  C16  C19  121.20  3.000
 J05  N15  C16  C19  115.80  3.000
 J05  S22  C19  C16  109.46  3.000
 J05  C16  C19  C21  110.19  3.000
 J05  S22  C19  C21  107.82  3.000
 J05  C16  C19  C20  109.79  3.000
 J05  C21  C19  C20  110.17  3.000
 J05  S22  C19  C20  109.38  3.000
 J05  H11  C3   C4   121.12  3.000
 J05  H11  C3   C2   119.81  3.000
 J05  C4   C3   C2   119.07  3.000
 J05  BR7  C4   C5   119.51  3.000
 J05  BR7  C4   C3   119.36  3.000
 J05  C5   C4   C3   121.12  3.000
 J05  H12  C5   C6   119.81  3.000
 J05  H12  C5   C4   121.23  3.000
 J05  C6   C5   C4   118.96  3.000
 J05  H13  C6   C5   118.96  3.000
 J05  H13  C6   C1   120.06  3.000
 J05  C5   C6   C1   120.97  3.000
 J05  H15  C8   H14  107.64  3.000
 J05  H15  C8   N9   106.84  3.000
 J05  H14  C8   N9   108.26  3.000
 J05  H15  C8   C1   111.09  3.000
 J05  H14  C8   C1   110.89  3.000
 J05  N9   C8   C1   111.92  3.000
 J05  N9   N10  N11  107.99  3.000
 J05  N10  N11  C12  109.26  3.000
 J05  H16  N15  C16  118.54  3.000
 J05  H16  N15  C14  117.98  3.000
 J05  C16  N15  C14  123.43  3.000
 J05  N10  N9   C8   120.84  3.000
 J05  C8   N9   C13  128.20  3.000
 J05  N10  N9   C13  110.86  3.000
 J05  O2   S22  O24  112.14  3.000
 J05  O2   S22  O1   113.77  3.000
 J05  O24  S22  O1   113.18  3.000
 J05  O2   S22  C19  105.83  3.000
 J05  O1   S22  C19  104.89  3.000
 J05  O24  S22  C19  106.17  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
 J05  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 J05  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 J05  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 J05  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 J05  CONST_05  N9   N10  N11  C12    0.00   0.0  0
 J05  CONST_06  N10  N9   C13  C12    0.00   0.0  0
 J05  CONST_07  N10  N11  C12  C13    0.00   0.0  0
 J05  CONST_08  N11  N10  N9   C13    0.00   0.0  0
 J05  CONST_09  C6   C1   C2   C3     0.00   0.0  0
 J05  CONST_10  C6   C5   C4   C3     0.00   0.0  0
 J05  CONST_11  N9   C13  C12  N11    0.00   0.0  0
 J05  CONST_12  BR7  C4   C3   C2   180.00   0.0  0
 J05  CONST_13  C8   N9   C13  C12  180.00   0.0  0
 J05  CONST_14  N10  N11  C12  C14  180.00   0.0  0
 J05  CONST_15  N9   C13  C12  C14  180.00   0.0  0
 J05  CONST_16  C8   C1   C2   C3   180.00   0.0  0
 J05  CONST_17  C8   C1   C6   C5   180.00   0.0  0
 J05  CONST_18  BR7  C4   C5   C6   180.00   0.0  0
 J05  CONST_19  N11  N10  N9   C8   180.00   0.0  0
 J05  CONST_20  H11  C3   C2   C1   180.00   0.0  0
 J05  CONST_21  H12  C5   C6   C1   180.00   0.0  0
 J05  CONST_22  H13  C6   C1   C2   180.00   0.0  0
 J05  CONST_23  H1   C2   C3   C4   180.00   0.0  0
 J05  CONST_24  H8   C13  N9   N10  180.00   0.0  0
 J05  CONST_25  C19  C16  N15  C14  180.00   0.0  0
 J05  CONST_26  O18  C16  N15  C14    0.00   0.0  0
 J05  CONST_27  H16  N15  C16  C19    0.00   0.0  0
 J05  Var_01    N10  N9   C8   C1   -99.39  30.0  1
 J05  Var_02    N9   C8   C1   C2    64.19  30.0  2
 J05  Var_03    N15  C14  C12  C13  106.24  30.0  1
 J05  Var_04    C16  N15  C14  C12   99.26  30.0  1
 J05  Var_05    O24  S22  C19  C20  -51.26  30.0  3
 J05  Var_06    N15  C16  C19  C20   66.95  30.0  3
 J05  Var_07    H5   C21  C19  C20   61.32  30.0  3
 J05  Var_08    H2   C20  C19  C21   59.45  30.0  3

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
 J05  plan-1  C12  0.020
 J05  plan-1  C13  0.020
 J05  plan-1  C14  0.020
 J05  plan-1  C8   0.020
 J05  plan-1  N10  0.020
 J05  plan-1  N11  0.020
 J05  plan-1  N9   0.020
 J05  plan-1  H8   0.020
 J05  plan-2  C1   0.020
 J05  plan-2  C2   0.020
 J05  plan-2  C3   0.020
 J05  plan-2  C4   0.020
 J05  plan-2  C5   0.020
 J05  plan-2  C6   0.020
 J05  plan-2  C8   0.020
 J05  plan-2  BR7  0.020
 J05  plan-2  H1   0.020
 J05  plan-2  H11  0.020
 J05  plan-2  H12  0.020
 J05  plan-2  H13  0.020
 J05  plan-3  C14  0.020
 J05  plan-3  C16  0.020
 J05  plan-3  C19  0.020
 J05  plan-3  N15  0.020
 J05  plan-3  O18  0.020
 J05  plan-3  H16  0.020

