# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 00:24:32 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(Nc2ccc(CCO)cc2)nc(n1)c3cccc(Cl)c3
#
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
 KR4  KR4  2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)ethan-1-ol  ligand  44  25  .  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_KR4
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
 KR4  C4   C   CR6   0   0.608  -1.0473  -1.8117   0.1187
 KR4  C5   C   CR6   0   0.339   1.4325  -1.8446  -0.1461
 KR4  C6   C   CR16  0  -0.279   1.7883  -0.5728   0.3011
 KR4  C7   C   CR16  0  -0.298   3.0936  -0.1292   0.1462
 KR4  C8   C   CR6   0   0.097   4.0782  -0.9202  -0.4375
 KR4  C10  C   CR16  0  -0.322   2.4108  -2.6483  -0.7329
 KR4  C9   C   CR16  0  -0.294   3.7103  -2.1916  -0.8699
 KR4  C11  C   CH2   0  -0.538   5.4994  -0.4442  -0.5375
 KR4  C18  C   CR16  0  -0.232  -1.4534   2.2764  -0.0367
 KR4  C3   C   CR6   0   0.428  -2.3829  -0.0150   0.2212
 KR4  C2   C   CR6   0   0.380  -3.2653  -2.0769   0.3691
 KR4  C1   C   CH2   0  -0.499  -4.4635  -2.9652   0.4729
 KR4  C17  C   CR6   0  -0.020  -1.6237   3.6486  -0.0494
 KR4  C16  C   CR16  0  -0.209  -2.8650   4.2270   0.1718
 KR4  C15  C   CR16  0  -0.245  -3.9542   3.4006   0.4082
 KR4  C14  C   CR16  0  -0.267  -3.8052   2.0230   0.4222
 KR4  C13  C   CR6   0  -0.019  -2.5529   1.4534   0.2014
 KR4  N    N   N     0  -0.453  -3.4715  -0.7596   0.3617
 KR4  N1   N   N     0  -0.480  -1.1527  -0.4869   0.0992
 KR4  N2   N   N     0  -0.462  -2.0839  -2.6504   0.2484
 KR4  C    C   CH3   0  -0.670  -5.0000  -3.3114  -0.9169
 KR4  N3   N   NH1   0  -0.760   0.1571  -2.4021  -0.0031
 KR4  O    O   OH1   0  -0.671   7.5890  -0.2982   0.6054
 KR4  H1   H   HCR6  0   0.274   1.0614   0.0695   0.7719
 KR4  H2   H   HCR6  0   0.252   3.3486   0.8622   0.5025
 KR4  H3   H   HCR6  0   0.269   2.1511  -3.6384  -1.0886
 KR4  H4   H   HCR6  0   0.252   4.4479  -2.8388  -1.3298
 KR4  H5   H   HCH2  0   0.194   5.7542  -0.2873   1.5890
 KR4  H6   H   HCH2  0   0.198   6.2301  -1.8448   0.9162
 KR4  H7   H   HCH2  0   0.245   5.9972  -0.9228  -1.3846
 KR4  H8   H   HCH2  0   0.246   5.5248   0.6343  -0.7142
 KR4  H9   H   HCR6  0   0.279  -0.4796   1.8424  -0.2164
 KR4  H10  H   HCH2  0   0.253  -4.1868  -3.8781   1.0011
 KR4  H11  H   HCH2  0   0.252  -5.2354  -2.4573   1.0513
 KR4  H12  H   HCR6  0   0.287  -2.9815   5.3021   0.1596
 KR4  H13  H   HCR6  0   0.274  -4.9267   3.8401   0.5837
 KR4  H14  H   HCR6  0   0.266  -4.6588   1.3867   0.6080
 KR4  H15  H   HCH3  0   0.244  -5.8653  -3.9679  -0.8349
 KR4  H16  H   HCH3  0   0.234  -5.3099  -2.4151  -1.4544
 KR4  H17  H   HCH3  0   0.234  -4.2451  -3.8224  -1.5146
 KR4  H18  H   HNH1  0   0.413   0.1091  -3.4090  -0.0607
 KR4  H19  H   HOH1  0   0.454   8.0800  -0.5649   1.3876
 KR4  CL   CL  CL    0  -0.123  -0.2527   4.6659  -0.3486
 KR4  C12  C   CH2   0  -0.132   6.2642  -0.7618   0.7399

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
 KR4  C11  C12  single    1.522  0.020  1.522
 KR4  C11  C8   single    1.502  0.020  1.502
 KR4  O    C12  single    1.410  0.020  1.410
 KR4  C7   C8   aromatic  1.391  0.020  1.391
 KR4  C7   C6   aromatic  1.387  0.020  1.387
 KR4  C8   C9   aromatic  1.392  0.020  1.392
 KR4  C6   C5   aromatic  1.394  0.020  1.394
 KR4  C9   C10  aromatic  1.384  0.020  1.384
 KR4  C5   C10  aromatic  1.396  0.020  1.396
 KR4  C5   N3   single    1.399  0.020  1.399
 KR4  N3   C4   single    1.347  0.020  1.347
 KR4  C4   N2   aromatic  1.340  0.020  1.340
 KR4  C4   N1   aromatic  1.329  0.020  1.329
 KR4  N2   C2   aromatic  1.319  0.020  1.319
 KR4  N1   C3   aromatic  1.323  0.020  1.323
 KR4  C2   C1   single    1.495  0.020  1.495
 KR4  C2   N    aromatic  1.333  0.020  1.333
 KR4  C3   N    aromatic  1.326  0.020  1.326
 KR4  C3   C13  single    1.478  0.020  1.478
 KR4  C18  C13  aromatic  1.394  0.020  1.394
 KR4  C18  C17  aromatic  1.383  0.020  1.383
 KR4  CL   C17  single    1.733  0.020  1.733
 KR4  C1   C    single    1.529  0.020  1.529
 KR4  C13  C14  aromatic  1.393  0.020  1.393
 KR4  C17  C16  aromatic  1.387  0.020  1.387
 KR4  C14  C15  aromatic  1.386  0.020  1.386
 KR4  C16  C15  aromatic  1.387  0.020  1.387
 KR4  C6   H1   single    0.930  0.020  1.080
 KR4  C7   H2   single    0.930  0.020  1.080
 KR4  C10  H3   single    0.930  0.020  1.080
 KR4  C9   H4   single    0.930  0.020  1.080
 KR4  C12  H5   single    0.970  0.020  1.090
 KR4  C12  H6   single    0.970  0.020  1.090
 KR4  C11  H7   single    0.970  0.020  1.090
 KR4  C11  H8   single    0.970  0.020  1.090
 KR4  C18  H9   single    0.930  0.020  1.080
 KR4  C1   H10  single    0.970  0.020  1.090
 KR4  C1   H11  single    0.970  0.020  1.090
 KR4  C16  H12  single    0.930  0.020  1.080
 KR4  C15  H13  single    0.930  0.020  1.080
 KR4  C14  H14  single    0.930  0.020  1.080
 KR4  C    H15  single    0.970  0.020  1.090
 KR4  C    H16  single    0.970  0.020  1.090
 KR4  C    H17  single    0.970  0.020  1.090
 KR4  N3   H18  single    0.860  0.020  1.020
 KR4  O    H19  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
 KR4  N3   C4   N2   115.23  3.000
 KR4  N2   C4   N1   124.34  3.000
 KR4  N3   C4   N1   120.43  3.000
 KR4  N3   C5   C10  116.90  3.000
 KR4  N3   C5   C6   124.28  3.000
 KR4  C10  C5   C6   118.77  3.000
 KR4  H1   C6   C7   119.51  3.000
 KR4  H1   C6   C5   120.75  3.000
 KR4  C7   C6   C5   119.73  3.000
 KR4  H2   C7   C8   119.43  3.000
 KR4  H2   C7   C6   118.50  3.000
 KR4  C8   C7   C6   122.07  3.000
 KR4  C11  C8   C9   121.24  3.000
 KR4  C9   C8   C7   117.54  3.000
 KR4  C11  C8   C7   121.15  3.000
 KR4  H3   C10  C9   119.61  3.000
 KR4  H3   C10  C5   119.75  3.000
 KR4  C9   C10  C5   120.65  3.000
 KR4  H4   C9   C10  118.94  3.000
 KR4  H4   C9   C8   119.82  3.000
 KR4  C10  C9   C8   121.24  3.000
 KR4  H8   C11  H7   107.23  3.000
 KR4  H8   C11  C12  109.26  3.000
 KR4  H7   C11  C12  109.28  3.000
 KR4  H8   C11  C8   110.20  3.000
 KR4  H7   C11  C8   110.11  3.000
 KR4  C12  C11  C8   110.69  3.000
 KR4  H9   C18  C13  120.12  3.000
 KR4  H9   C18  C17  120.51  3.000
 KR4  C13  C18  C17  119.36  3.000
 KR4  N1   C3   N    124.93  3.000
 KR4  N    C3   C13  117.69  3.000
 KR4  N1   C3   C13  117.38  3.000
 KR4  N2   C2   N    124.59  3.000
 KR4  N    C2   C1   117.61  3.000
 KR4  N2   C2   C1   117.77  3.000
 KR4  H11  C1   H10  108.22  3.000
 KR4  H11  C1   C    109.83  3.000
 KR4  H10  C1   C    109.86  3.000
 KR4  H11  C1   C2   109.12  3.000
 KR4  H10  C1   C2   109.13  3.000
 KR4  C    C1   C2   110.64  3.000
 KR4  C16  C17  CL   119.38  3.000
 KR4  C16  C17  C18  121.50  3.000
 KR4  CL   C17  C18  119.12  3.000
 KR4  H12  C16  C15  120.63  3.000
 KR4  H12  C16  C17  120.61  3.000
 KR4  C15  C16  C17  118.77  3.000
 KR4  H13  C15  C14  119.94  3.000
 KR4  H13  C15  C16  119.44  3.000
 KR4  C14  C15  C16  120.63  3.000
 KR4  H14  C14  C13  119.77  3.000
 KR4  H14  C14  C15  120.14  3.000
 KR4  C13  C14  C15  120.09  3.000
 KR4  C14  C13  C3   120.48  3.000
 KR4  C14  C13  C18  119.65  3.000
 KR4  C3   C13  C18  119.87  3.000
 KR4  C2   N    C3   115.36  3.000
 KR4  C3   N1   C4   115.33  3.000
 KR4  C2   N2   C4   115.45  3.000
 KR4  H17  C    H16  108.18  3.000
 KR4  H17  C    H15  108.00  3.000
 KR4  H16  C    H15  107.87  3.000
 KR4  H17  C    C1   111.19  3.000
 KR4  H16  C    C1   111.20  3.000
 KR4  H15  C    C1   110.28  3.000
 KR4  H18  N3   C5   115.78  3.000
 KR4  H18  N3   C4   113.57  3.000
 KR4  C5   N3   C4   130.51  3.000
 KR4  H19  O    C12  108.12  3.000
 KR4  H6   C12  H5   106.72  3.000
 KR4  H6   C12  O    111.64  3.000
 KR4  H5   C12  O    111.60  3.000
 KR4  H6   C12  C11  108.96  3.000
 KR4  H5   C12  C11  108.99  3.000
 KR4  O    C12  C11  108.86  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
 KR4  CONST_01  N    C2   N2   C4      0.00   0.0  0
 KR4  CONST_02  N    C3   N1   C4      0.00   0.0  0
 KR4  CONST_03  C13  C3   N1   C4    180.00   0.0  0
 KR4  CONST_04  C8   C7   C6   C5      0.00   0.0  0
 KR4  CONST_05  C8   C9   C10  C5      0.00   0.0  0
 KR4  CONST_06  C9   C8   C7   C6      0.00   0.0  0
 KR4  CONST_07  C9   C10  C5   C6      0.00   0.0  0
 KR4  CONST_08  C10  C9   C8   C7      0.00   0.0  0
 KR4  CONST_09  C10  C5   C6   C7      0.00   0.0  0
 KR4  CONST_10  N1   C3   C13  C18     0.00   0.0  0
 KR4  CONST_11  N    C3   C13  C18   180.00   0.0  0
 KR4  CONST_12  C15  C14  C13  C18     0.00   0.0  0
 KR4  CONST_13  C15  C16  C17  C18     0.00   0.0  0
 KR4  CONST_14  N2   C4   N1   C3      0.00   0.0  0
 KR4  CONST_15  N2   C2   N    C3      0.00   0.0  0
 KR4  CONST_16  C17  C18  C13  C3    180.00   0.0  0
 KR4  CONST_17  C15  C14  C13  C3    180.00   0.0  0
 KR4  CONST_18  N1   C4   N2   C2      0.00   0.0  0
 KR4  CONST_19  N1   C3   N    C2      0.00   0.0  0
 KR4  CONST_20  C13  C3   N    C2    180.00   0.0  0
 KR4  CONST_21  C14  C13  C18  C17     0.00   0.0  0
 KR4  CONST_22  C14  C15  C16  C17     0.00   0.0  0
 KR4  CONST_23  C13  C18  C17  C16     0.00   0.0  0
 KR4  CONST_24  C13  C14  C15  C16     0.00   0.0  0
 KR4  CONST_25  N1   C3   C13  C14   180.00   0.0  0
 KR4  CONST_26  N    C3   C13  C14     0.00   0.0  0
 KR4  CONST_27  C1   C2   N2   C4    180.00   0.0  0
 KR4  CONST_28  C11  C8   C7   C6    180.00   0.0  0
 KR4  CONST_29  N3   C5   C6   C7    180.00   0.0  0
 KR4  CONST_30  C11  C8   C9   C10   180.00   0.0  0
 KR4  CONST_31  N3   C5   C10  C9    180.00   0.0  0
 KR4  CONST_32  N3   C4   N1   C3    180.00   0.0  0
 KR4  CONST_33  C1   C2   N    C3    180.00   0.0  0
 KR4  CONST_34  N3   C4   N2   C2    180.00   0.0  0
 KR4  CONST_35  C13  C18  C17  CL    180.00   0.0  0
 KR4  CONST_36  C15  C16  C17  CL    180.00   0.0  0
 KR4  CONST_37  H2   C7   C6   C5    180.00   0.0  0
 KR4  CONST_38  H4   C9   C10  C5    180.00   0.0  0
 KR4  CONST_39  H3   C10  C5   C6    180.00   0.0  0
 KR4  CONST_40  H1   C6   C7   C8    180.00   0.0  0
 KR4  CONST_41  H14  C14  C13  C18   180.00   0.0  0
 KR4  CONST_42  H12  C16  C17  C18   180.00   0.0  0
 KR4  CONST_43  H9   C18  C13  C3      0.00   0.0  0
 KR4  CONST_44  H13  C15  C16  C17   180.00   0.0  0
 KR4  Var_01    C6   C5   N3   C4     25.58  30.0  3
 KR4  Var_02    N2   C4   N3   C5   -179.58  30.0  2
 KR4  Var_03    C12  C11  C8   C7     85.65  30.0  3
 KR4  Var_04    C    C1   C2   N      90.07  30.0  2
 KR4  Var_05    O    C12  C11  C8   -179.92  30.0  3
 KR4  Var_06    H15  C    C1   C2    179.34  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
 KR4  plan-1  C4   0.020
 KR4  plan-1  C3   0.020
 KR4  plan-1  C2   0.020
 KR4  plan-1  C1   0.020
 KR4  plan-1  C13  0.020
 KR4  plan-1  N    0.020
 KR4  plan-1  N1   0.020
 KR4  plan-1  N2   0.020
 KR4  plan-1  N3   0.020
 KR4  plan-2  C5   0.020
 KR4  plan-2  C6   0.020
 KR4  plan-2  C7   0.020
 KR4  plan-2  C8   0.020
 KR4  plan-2  C10  0.020
 KR4  plan-2  C9   0.020
 KR4  plan-2  C11  0.020
 KR4  plan-2  N3   0.020
 KR4  plan-2  H1   0.020
 KR4  plan-2  H2   0.020
 KR4  plan-2  H3   0.020
 KR4  plan-2  H4   0.020
 KR4  plan-3  C18  0.020
 KR4  plan-3  C3   0.020
 KR4  plan-3  C17  0.020
 KR4  plan-3  C16  0.020
 KR4  plan-3  C15  0.020
 KR4  plan-3  C14  0.020
 KR4  plan-3  C13  0.020
 KR4  plan-3  H9   0.020
 KR4  plan-3  H12  0.020
 KR4  plan-3  H13  0.020
 KR4  plan-3  H14  0.020
 KR4  plan-3  CL   0.020

