# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 01:50:33 2020
#   Inital geometry file: a 117 line input string
#   Ligand name: 3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(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
 LKK  LKK  '3-[[1-[(4-bromophenyl)methyl]-1,2,3-triazol-4-yl]methylcarbamoyl]pentane-3-sulfonic acid'  ligand  47  26  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LKK
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
 LKK  C5   C   CR16  0  -0.215   5.4982   1.0116   0.1327
 LKK  C4   C   CR6   0  -0.117   5.9861  -0.2678  -0.0866
 LKK  C6   C   CR16  0  -0.283   4.2841   1.1650   0.7865
 LKK  C3   C   CR16  0  -0.215   5.2842  -1.3865   0.3386
 LKK  C7   C   CH3   0  -0.674  -4.6855  -1.2465   2.3756
 LKK  C2   C   CR16  0  -0.282   4.0741  -1.2121   0.9936
 LKK  C1   C   CR6   0   0.141   3.5634   0.0604   1.2238
 LKK  C12  C   CR5   0   0.101  -0.5035  -0.4780  -0.2514
 LKK  C13  C   CR15  0  -0.073   0.3004  -0.8934   0.7785
 LKK  C14  C   CH2   0  -0.315  -1.6514  -1.1745  -0.8909
 LKK  C16  C   C     0   0.652  -4.0723  -1.1875  -0.6557
 LKK  C19  C   CT    0  -0.468  -5.3765  -0.5765  -0.0717
 LKK  C20  C   CH2   0  -0.410  -6.5028  -0.8097  -1.1094
 LKK  C21  C   CH2   0  -0.431  -5.7086  -1.3080   1.2488
 LKK  C8   C   CH2   0  -0.424   2.2404   0.2413   1.9160
 LKK  C9   C   CH3   0  -0.671  -7.9008  -0.2825  -0.8096
 LKK  N10  N   N     0  -0.088   0.8722   1.1283   0.1444
 LKK  N11  N   N     0  -0.301  -0.1124   0.7671  -0.6019
 LKK  N15  N   NH1   0  -0.667  -2.8998  -0.6002  -0.4168
 LKK  N9   N   NR5   0  -0.240   1.1308   0.1410   0.9821
 LKK  O1   O   OS    0  -0.623  -6.4504   1.6445   0.9995
 LKK  O18  O   O     0  -0.479  -4.1644  -2.2334  -1.2779
 LKK  O24  O   OS    0  -0.646  -3.9877   1.5446   0.9534
 LKK  S22  S   S     0   1.478  -5.2544   1.2038   0.3112
 LKK  BR1  BR  BR    0  -0.041   7.6383  -0.4913  -0.9720
 LKK  H1   H   HCR6  0   0.283   6.0475   1.8844  -0.1935
 LKK  H2   H   HCR6  0   0.271   3.9033   2.1635   0.9597
 LKK  H3   H   HCR6  0   0.284   5.6669  -2.3842   0.1719
 LKK  H4   H   HCH3  0   0.231  -3.6973  -1.5818   2.0629
 LKK  H5   H   HCH3  0   0.234  -4.5842  -0.2503   2.8024
 LKK  H6   H   HCH3  0   0.250  -5.0107  -1.9057   3.1796
 LKK  H7   H   HCR6  0   0.269   3.5325  -2.0874   1.3310
 LKK  H8   H   HCR5  0   0.316   0.3317  -1.8014   1.3566
 LKK  H9   H   HCH2  0   0.269  -1.5872  -1.0871  -1.9783
 LKK  H10  H   HCH2  0   0.268  -1.6147  -2.2373  -0.6501
 LKK  H11  H   HCH2  0   0.265  -6.1814  -0.4426  -2.0844
 LKK  H12  H   HCH2  0   0.268  -6.5645  -1.8929  -1.2042
 LKK  H13  H   HCH2  0   0.273  -5.8619  -2.3502   0.9620
 LKK  H14  H   HCH2  0   0.272  -6.6741  -0.9578   1.6156
 LKK  H15  H   HCH2  0   0.302   2.0870  -0.5185   2.6802
 LKK  H16  H   HCH2  0   0.306   2.1812   1.2146   2.4009
 LKK  H17  H   HCH3  0   0.241  -8.5877  -0.7279  -1.5290
 LKK  H18  H   HCH3  0   0.232  -8.2552  -0.5566   0.1834
 LKK  H19  H   HCH3  0   0.231  -7.9859   0.7965  -0.9136
 LKK  H20  H   HNH1  0   0.417  -2.8578   0.2492   0.1286
 LKK  O2   O   OS    0  -0.701  -5.2290   1.7591  -1.1855
 LKK  H21  H   H     0   0.512  -5.0861   2.7221  -1.2116

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
 LKK  BR1  C4   single    1.888  0.020  1.888
 LKK  C4   C5   aromatic  1.387  0.020  1.387
 LKK  C4   C3   aromatic  1.387  0.020  1.387
 LKK  C5   C6   aromatic  1.387  0.020  1.387
 LKK  C3   C2   aromatic  1.387  0.020  1.387
 LKK  C6   C1   aromatic  1.390  0.020  1.390
 LKK  C2   C1   aromatic  1.390  0.020  1.390
 LKK  C1   C8   single    1.504  0.020  1.504
 LKK  C8   N9   single    1.454  0.020  1.454
 LKK  N10  N9   aromatic  1.320  0.020  1.320
 LKK  N10  N11  aromatic  1.287  0.020  1.287
 LKK  N9   C13  aromatic  1.342  0.020  1.342
 LKK  N11  C12  aromatic  1.351  0.020  1.351
 LKK  C13  C12  aromatic  1.371  0.020  1.371
 LKK  C12  C14  single    1.487  0.020  1.487
 LKK  C14  N15  single    1.454  0.020  1.454
 LKK  O18  C16  double    1.220  0.020  1.220
 LKK  N15  C16  single    1.333  0.020  1.333
 LKK  C16  C19  single    1.554  0.020  1.554
 LKK  C7   C21  single    1.523  0.020  1.523
 LKK  C19  C21  single    1.546  0.020  1.546
 LKK  C19  C20  single    1.549  0.020  1.549
 LKK  C19  S22  single    1.825  0.020  1.825
 LKK  O24  S22  double    1.461  0.020  1.461
 LKK  C20  C9   single    1.524  0.020  1.524
 LKK  S22  O1   double    1.449  0.020  1.449
 LKK  C5   H1   single    0.930  0.020  1.080
 LKK  C6   H2   single    0.930  0.020  1.080
 LKK  C3   H3   single    0.930  0.020  1.080
 LKK  C7   H4   single    0.970  0.020  1.090
 LKK  C7   H5   single    0.970  0.020  1.090
 LKK  C7   H6   single    0.970  0.020  1.090
 LKK  C2   H7   single    0.930  0.020  1.080
 LKK  C13  H8   single    0.930  0.020  1.080
 LKK  C14  H9   single    0.970  0.020  1.090
 LKK  C14  H10  single    0.970  0.020  1.090
 LKK  C20  H11  single    0.970  0.020  1.090
 LKK  C20  H12  single    0.970  0.020  1.090
 LKK  C21  H13  single    0.970  0.020  1.090
 LKK  C21  H14  single    0.970  0.020  1.090
 LKK  C8   H15  single    0.970  0.020  1.090
 LKK  C8   H16  single    0.970  0.020  1.090
 LKK  C9   H17  single    0.970  0.020  1.090
 LKK  C9   H18  single    0.970  0.020  1.090
 LKK  C9   H19  single    0.970  0.020  1.090
 LKK  N15  H20  single    0.860  0.020  1.020
 LKK  S22  O2   single    1.597  0.020  1.597
 LKK  O2   H21  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
 LKK  H1   C5   C6   119.82  3.000
 LKK  H1   C5   C4   121.21  3.000
 LKK  C6   C5   C4   118.97  3.000
 LKK  BR1  C4   C3   119.41  3.000
 LKK  C3   C4   C5   121.16  3.000
 LKK  BR1  C4   C5   119.43  3.000
 LKK  H2   C6   C1   120.03  3.000
 LKK  H2   C6   C5   119.02  3.000
 LKK  C1   C6   C5   120.95  3.000
 LKK  H3   C3   C2   119.84  3.000
 LKK  H3   C3   C4   121.17  3.000
 LKK  C2   C3   C4   118.99  3.000
 LKK  H6   C7   H5   107.00  3.000
 LKK  H6   C7   H4   107.24  3.000
 LKK  H5   C7   H4   108.05  3.000
 LKK  H6   C7   C21  108.72  3.000
 LKK  H5   C7   C21  112.92  3.000
 LKK  H4   C7   C21  112.61  3.000
 LKK  H7   C2   C1   120.29  3.000
 LKK  H7   C2   C3   118.80  3.000
 LKK  C1   C2   C3   120.92  3.000
 LKK  C8   C1   C2   120.62  3.000
 LKK  C8   C1   C6   120.36  3.000
 LKK  C2   C1   C6   119.01  3.000
 LKK  N11  C12  C14  122.91  3.000
 LKK  C14  C12  C13  129.33  3.000
 LKK  N11  C12  C13  107.72  3.000
 LKK  H8   C13  N9   123.40  3.000
 LKK  H8   C13  C12  132.52  3.000
 LKK  N9   C13  C12  104.08  3.000
 LKK  H10  C14  H9   107.20  3.000
 LKK  H10  C14  N15  109.99  3.000
 LKK  H9   C14  N15  110.08  3.000
 LKK  H10  C14  C12  109.61  3.000
 LKK  H9   C14  C12  110.19  3.000
 LKK  N15  C14  C12  109.73  3.000
 LKK  O18  C16  N15  122.37  3.000
 LKK  N15  C16  C19  119.84  3.000
 LKK  O18  C16  C19  117.72  3.000
 LKK  S22  C19  C21  107.27  3.000
 LKK  S22  C19  C20  109.64  3.000
 LKK  C21  C19  C20  110.17  3.000
 LKK  S22  C19  C16  113.96  3.000
 LKK  C20  C19  C16  107.41  3.000
 LKK  C21  C19  C16  108.38  3.000
 LKK  H12  C20  H11  105.89  3.000
 LKK  H12  C20  C9   108.01  3.000
 LKK  H11  C20  C9   109.26  3.000
 LKK  H12  C20  C19  104.44  3.000
 LKK  H11  C20  C19  109.52  3.000
 LKK  C9   C20  C19  118.89  3.000
 LKK  H14  C21  H13  105.70  3.000
 LKK  H14  C21  C19  109.00  3.000
 LKK  H13  C21  C19  104.92  3.000
 LKK  H14  C21  C7   109.44  3.000
 LKK  H13  C21  C7   109.10  3.000
 LKK  C19  C21  C7   117.94  3.000
 LKK  H16  C8   H15  107.67  3.000
 LKK  H16  C8   N9   107.84  3.000
 LKK  H15  C8   N9   107.17  3.000
 LKK  H16  C8   C1   111.11  3.000
 LKK  H15  C8   C1   111.29  3.000
 LKK  N9   C8   C1   111.56  3.000
 LKK  H19  C9   H18  108.14  3.000
 LKK  H19  C9   H17  107.05  3.000
 LKK  H18  C9   H17  107.09  3.000
 LKK  H19  C9   C20  113.35  3.000
 LKK  H18  C9   C20  112.99  3.000
 LKK  H17  C9   C20  107.88  3.000
 LKK  N9   N10  N11  107.92  3.000
 LKK  N10  N11  C12  109.24  3.000
 LKK  H20  N15  C16  120.25  3.000
 LKK  H20  N15  C14  118.19  3.000
 LKK  C16  N15  C14  121.53  3.000
 LKK  N10  N9   C8   120.36  3.000
 LKK  N10  N9   C13  111.03  3.000
 LKK  C8   N9   C13  128.53  3.000
 LKK  O2   S22  O24  108.50  3.000
 LKK  O2   S22  O1   110.65  3.000
 LKK  O24  S22  O1   115.85  3.000
 LKK  O2   S22  C19   98.26  3.000
 LKK  O1   S22  C19  109.95  3.000
 LKK  O24  S22  C19  112.21  3.000
 LKK  H21  O2   S22  111.80  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
 LKK  CONST_01  C2   C3   C4   C5      0.00   0.0  0
 LKK  CONST_02  C2   C1   C6   C5      0.00   0.0  0
 LKK  CONST_03  C1   C6   C5   C4      0.00   0.0  0
 LKK  CONST_04  C1   C2   C3   C4      0.00   0.0  0
 LKK  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 LKK  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 LKK  CONST_07  N9   N10  N11  C12     0.00   0.0  0
 LKK  CONST_08  N10  N9   C13  C12     0.00   0.0  0
 LKK  CONST_09  N11  N10  N9   C13     0.00   0.0  0
 LKK  CONST_10  N10  N11  C12  C13     0.00   0.0  0
 LKK  CONST_11  N9   C13  C12  N11     0.00   0.0  0
 LKK  CONST_12  C8   C1   C6   C5    180.00   0.0  0
 LKK  CONST_13  BR1  C4   C5   C6    180.00   0.0  0
 LKK  CONST_14  C8   C1   C2   C3    180.00   0.0  0
 LKK  CONST_15  BR1  C4   C3   C2    180.00   0.0  0
 LKK  CONST_16  C8   N9   C13  C12   180.00   0.0  0
 LKK  CONST_17  N10  N11  C12  C14   180.00   0.0  0
 LKK  CONST_18  N9   C13  C12  C14   180.00   0.0  0
 LKK  CONST_19  N11  N10  N9   C8    180.00   0.0  0
 LKK  CONST_20  H3   C3   C4   C5    180.00   0.0  0
 LKK  CONST_21  H2   C6   C5   C4    180.00   0.0  0
 LKK  CONST_22  H7   C2   C3   C4    180.00   0.0  0
 LKK  CONST_23  H1   C5   C4   C3    180.00   0.0  0
 LKK  CONST_24  H8   C13  N9   N10   180.00   0.0  0
 LKK  CONST_25  O18  C16  N15  C14     0.00   0.0  0
 LKK  CONST_26  C19  C16  N15  C14   180.00   0.0  0
 LKK  CONST_27  H20  N15  C16  C19     0.00   0.0  0
 LKK  Var_01    N9   C8   C1   C6     94.49  30.0  2
 LKK  Var_02    N10  N9   C8   C1    -74.42  30.0  2
 LKK  Var_03    N15  C14  C12  C13   103.05  30.0  2
 LKK  Var_04    C16  N15  C14  C12  -168.35  30.0  3
 LKK  Var_05    C16  C19  C21  C7     60.13  30.0  2
 LKK  Var_06    C9   C20  C19  C16  -178.75  30.0  3
 LKK  Var_07    O24  S22  C19  C16   -42.45  30.0  3
 LKK  Var_08    O18  C16  C19  C20   -38.11  30.0  2
 LKK  Var_09    H4   C7   C21  C19   -54.41  30.0  3
 LKK  Var_10    H17  C9   C20  C19  -167.54  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
 LKK  plan-1  C12  0.020
 LKK  plan-1  C13  0.020
 LKK  plan-1  C14  0.020
 LKK  plan-1  C8   0.020
 LKK  plan-1  N10  0.020
 LKK  plan-1  N11  0.020
 LKK  plan-1  N9   0.020
 LKK  plan-1  H8   0.020
 LKK  plan-2  C5   0.020
 LKK  plan-2  C4   0.020
 LKK  plan-2  C6   0.020
 LKK  plan-2  C3   0.020
 LKK  plan-2  C2   0.020
 LKK  plan-2  C1   0.020
 LKK  plan-2  C8   0.020
 LKK  plan-2  BR1  0.020
 LKK  plan-2  H1   0.020
 LKK  plan-2  H2   0.020
 LKK  plan-2  H3   0.020
 LKK  plan-2  H7   0.020
 LKK  plan-3  C14  0.020
 LKK  plan-3  C16  0.020
 LKK  plan-3  C19  0.020
 LKK  plan-3  N15  0.020
 LKK  plan-3  O18  0.020
 LKK  plan-3  H20  0.020

