# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 08:17:11 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  41  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   0.123   3.4156  -1.3424  -0.3508
 J05  C2   C   CR16  0  -0.287   3.9251  -0.5668   0.6869
 J05  C20  C   CH3   0  -0.614  -5.4094  -0.9726  -1.2889
 J05  C21  C   CH3   0  -0.673  -5.4267  -1.3465   1.2139
 J05  C12  C   CR5   0   0.059  -0.6148  -0.1891   0.4866
 J05  C13  C   CR15  0  -0.123   0.2958  -0.6753  -0.4147
 J05  C14  C   CH2   0  -0.310  -1.7467   0.7494   0.2698
 J05  C16  C   C     0   0.643  -4.1848   0.6240   0.2364
 J05  C19  C   CT    0  -0.453  -5.3929  -0.3114   0.0899
 J05  C3   C   CR16  0  -0.202   5.0075   0.2724   0.4805
 J05  C4   C   CR6   0  -0.157   5.5870   0.3287  -0.7806
 J05  C5   C   CR16  0  -0.236   5.1000  -0.4368  -1.8275
 J05  C6   C   CR16  0  -0.195   4.0104  -1.2686  -1.6025
 J05  C8   C   CH2   0  -0.460   2.2348  -2.2452  -0.1174
 J05  N10  N   N     0  -0.046   0.6730  -1.5246   1.5740
 J05  N11  N   N     0  -0.267  -0.3401  -0.7416   1.6898
 J05  N15  N   NH1   0  -0.562  -2.9973   0.0152   0.1678
 J05  N9   N   NR5   0  -0.197   1.0660  -1.5004   0.3109
 J05  O1   O   OS    0  -0.601  -6.9555   1.3055   1.5863
 J05  O18  O   O     0  -0.594  -4.3123   1.8245   0.4079
 J05  O24  O   OS    0  -0.655  -6.9680   1.6325  -0.9133
 J05  S22  S   S     0   1.489  -6.8620   0.7711   0.2428
 J05  BR7  BR  BR    0   0.034   7.0636   1.4684  -1.0703
 J05  H1   H   HCR6  0   0.264   3.4782  -0.6131   1.6729
 J05  H2   H   HCH3  0   0.277  -6.3090  -1.5703  -1.4260
 J05  H3   H   HCH3  0   0.235  -5.3409  -0.2444  -2.0950
 J05  H4   H   HCH3  0   0.252  -4.5621  -1.6528  -1.3775
 J05  H5   H   HCH3  0   0.263  -4.5574  -1.9969   1.1328
 J05  H6   H   HCH3  0   0.227  -5.4107  -0.8872   2.2005
 J05  H7   H   HCH3  0   0.295  -6.3034  -1.9869   1.1332
 J05  H8   H   HCR5  0   0.296   0.4430  -0.5008  -1.4673
 J05  H9   H   HCH2  0   0.291  -1.8124   1.4491   1.1038
 J05  H10  H   HCH2  0   0.281  -1.5736   1.3375  -0.6341
 J05  H11  H   HCR6  0   0.272   5.3891   0.8689   1.2980
 J05  H12  H   HCR6  0   0.266   5.5490  -0.3927  -2.8105
 J05  H13  H   HCR6  0   0.269   3.6249  -1.8639  -2.4213
 J05  H14  H   HCH2  0   0.297   1.9816  -2.7956  -1.0223
 J05  H15  H   HCH2  0   0.288   2.4416  -2.9735   0.6660
 J05  H16  H   HNH1  0   0.395  -2.9465  -0.9680  -0.0444
 J05  O2   O   OS    0  -0.693  -8.0543  -0.2881   0.0406
 J05  H17  H   H     0   0.506  -8.3453  -0.6775   0.8805

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  double    1.446  0.020  1.446
 J05  S22  O1   double    1.449  0.020  1.449
 J05  S22  C19  single    1.831  0.020  1.831
 J05  C20  C19  single    1.529  0.020  1.529
 J05  C19  C21  single    1.528  0.020  1.528
 J05  C19  C16  single    1.535  0.020  1.535
 J05  N15  C16  single    1.336  0.020  1.336
 J05  N15  C14  single    1.454  0.020  1.454
 J05  C16  O18  double    1.219  0.020  1.219
 J05  C14  C12  single    1.486  0.020  1.486
 J05  N11  C12  aromatic  1.352  0.020  1.352
 J05  N11  N10  aromatic  1.286  0.020  1.286
 J05  C12  C13  aromatic  1.370  0.020  1.370
 J05  N10  N9   aromatic  1.323  0.020  1.323
 J05  C13  N9   aromatic  1.342  0.020  1.342
 J05  N9   C8   single    1.451  0.020  1.451
 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   single    1.608  0.020  1.608
 J05  O2   H17  single    0.850  0.020  0.980

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   120.54  3.000
 J05  C6   C1   C2   119.07  3.000
 J05  C8   C1   C2   120.39  3.000
 J05  H1   C2   C3   118.94  3.000
 J05  H1   C2   C1   120.23  3.000
 J05  C3   C2   C1   120.83  3.000
 J05  H4   C20  H3   107.96  3.000
 J05  H4   C20  H2   106.83  3.000
 J05  H3   C20  H2   109.02  3.000
 J05  H4   C20  C19  109.55  3.000
 J05  H3   C20  C19  112.19  3.000
 J05  H2   C20  C19  111.09  3.000
 J05  H7   C21  H6   109.10  3.000
 J05  H7   C21  H5   106.62  3.000
 J05  H6   C21  H5   107.93  3.000
 J05  H7   C21  C19  111.21  3.000
 J05  H6   C21  C19  112.37  3.000
 J05  H5   C21  C19  109.40  3.000
 J05  N11  C12  C14  122.85  3.000
 J05  N11  C12  C13  107.78  3.000
 J05  C14  C12  C13  129.35  3.000
 J05  H8   C13  N9   123.34  3.000
 J05  H8   C13  C12  132.55  3.000
 J05  N9   C13  C12  104.11  3.000
 J05  H10  C14  H9   107.28  3.000
 J05  H10  C14  N15  110.50  3.000
 J05  H9   C14  N15  109.01  3.000
 J05  H10  C14  C12  109.88  3.000
 J05  H9   C14  C12  109.85  3.000
 J05  N15  C14  C12  110.27  3.000
 J05  O18  C16  N15  123.28  3.000
 J05  O18  C16  C19  122.08  3.000
 J05  N15  C16  C19  114.64  3.000
 J05  S22  C19  C16  105.26  3.000
 J05  C16  C19  C21  111.10  3.000
 J05  S22  C19  C21  108.74  3.000
 J05  C16  C19  C20  110.98  3.000
 J05  C21  C19  C20  111.71  3.000
 J05  S22  C19  C20  108.80  3.000
 J05  H11  C3   C4   121.11  3.000
 J05  H11  C3   C2   119.82  3.000
 J05  C4   C3   C2   119.07  3.000
 J05  BR7  C4   C5   119.52  3.000
 J05  BR7  C4   C3   119.35  3.000
 J05  C5   C4   C3   121.13  3.000
 J05  H12  C5   C6   119.81  3.000
 J05  H12  C5   C4   121.22  3.000
 J05  C6   C5   C4   118.96  3.000
 J05  H13  C6   C5   119.06  3.000
 J05  H13  C6   C1   120.00  3.000
 J05  C5   C6   C1   120.93  3.000
 J05  H15  C8   H14  107.69  3.000
 J05  H15  C8   N9   106.49  3.000
 J05  H14  C8   N9   108.51  3.000
 J05  H15  C8   C1   111.33  3.000
 J05  H14  C8   C1   110.91  3.000
 J05  N9   C8   C1   111.72  3.000
 J05  N9   N10  N11  108.00  3.000
 J05  N10  N11  C12  109.19  3.000
 J05  H16  N15  C16  120.03  3.000
 J05  H16  N15  C14  117.68  3.000
 J05  C16  N15  C14  122.06  3.000
 J05  N10  N9   C8   120.79  3.000
 J05  C8   N9   C13  128.21  3.000
 J05  N10  N9   C13  110.91  3.000
 J05  O2   S22  O24  103.75  3.000
 J05  O2   S22  O1   108.17  3.000
 J05  O24  S22  O1   121.13  3.000
 J05  O2   S22  C19  101.25  3.000
 J05  O1   S22  C19  110.32  3.000
 J05  O24  S22  C19  110.14  3.000
 J05  H17  O2   S22  112.21  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
 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   -104.72  30.0  1
 J05  Var_02    N9   C8   C1   C2     60.19  30.0  3
 J05  Var_03    N15  C14  C12  C13   100.05  30.0  2
 J05  Var_04    C16  N15  C14  C12   166.52  30.0  1
 J05  Var_05    O24  S22  C19  C20   -49.68  30.0  1
 J05  Var_06    N15  C16  C19  C20   -63.18  30.0  3
 J05  Var_07    H5   C21  C19  C20    59.88  30.0  3
 J05  Var_08    H2   C20  C19  C21    60.22  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

