# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 12 05:42:36 2020
#   Inital geometry file: a 113 line input string
#   Ligand name: 2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1nc(Nc2ccc(CC(N)=O)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
 KRD  KRD  2-(4-{[4-(3-chlorophenyl)-6-ethyl-1,3,5-triazin-2-yl]amino}phenyl)acetamide  ligand  44  26  .  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_KRD
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
 KRD  CL   CL  CL    0  -0.122   0.8037   4.7085  -0.0410
 KRD  C17  C   CR6   0  -0.020   2.1028   3.5676  -0.1577
 KRD  C16  C   CR16  0  -0.210   3.3914   4.0250  -0.3904
 KRD  C15  C   CR16  0  -0.245   4.4224   3.1006  -0.4797
 KRD  C14  C   CR16  0  -0.266   4.1696   1.7456  -0.3379
 KRD  C18  C   CR16  0  -0.234   1.8296   2.2194  -0.0168
 KRD  C13  C   CR6   0  -0.017   2.8705   1.2973  -0.1077
 KRD  C3   C   CR6   0   0.429   2.5913  -0.1473   0.0386
 KRD  N    N   N     0  -0.449   3.6244  -0.9757   0.0537
 KRD  N1   N   N     0  -0.487   1.3227  -0.5149   0.1453
 KRD  C4   C   CR6   0   0.615   1.1190  -1.8203   0.2790
 KRD  N2   N   N     0  -0.465   2.0960  -2.7387   0.3111
 KRD  C2   C   CR6   0   0.382   3.3206  -2.2678   0.1941
 KRD  C1   C   CH2   0  -0.501   4.4542  -3.2422   0.1717
 KRD  C    C   CH3   0  -0.670   4.9162  -3.5027  -1.2625
 KRD  N3   N   NH1   0  -0.765  -0.1280  -2.3162   0.4010
 KRD  C5   C   CR6   0   0.346  -1.3746  -1.6866   0.4388
 KRD  C10  C   CR16  0  -0.292  -1.6155  -0.3698   0.0501
 KRD  C9   C   CR16  0  -0.291  -2.9037   0.1435   0.1187
 KRD  C8   C   CR6   0   0.138  -3.9778  -0.6182   0.5601
 KRD  C7   C   CR16  0  -0.289  -3.7272  -1.9356   0.9328
 KRD  C6   C   CR16  0  -0.334  -2.4504  -2.4625   0.8793
 KRD  C11  C   CH2   0  -0.683  -5.3631  -0.0501   0.6097
 KRD  C12  C   C     0   0.528  -6.1773  -0.3828  -0.6321
 KRD  O    O   O     0  -0.484  -5.9741  -1.3890  -1.2936
 KRD  N4   N   NH2   0  -0.800  -7.1483   0.4973  -0.9120
 KRD  H1   H   HCR6  0   0.287   3.5886   5.0826  -0.5002
 KRD  H2   H   HCR6  0   0.274   5.4309   3.4455  -0.6628
 KRD  H3   H   HCR6  0   0.266   4.9777   1.0317  -0.4083
 KRD  H4   H   HCR6  0   0.281   0.8200   1.8823   0.1706
 KRD  H5   H   HCH2  0   0.254   5.2818  -2.8374   0.7567
 KRD  H6   H   HCH2  0   0.252   4.1354  -4.1744   0.6375
 KRD  H7   H   HCH3  0   0.234   4.1084  -3.9164  -1.8665
 KRD  H8   H   HCH3  0   0.234   5.2604  -2.5850  -1.7388
 KRD  H9   H   HCH3  0   0.244   5.7406  -4.2145  -1.2707
 KRD  H10  H   HNH1  0   0.415  -0.1446  -3.3159   0.5413
 KRD  H11  H   HCR6  0   0.287  -0.8124   0.2550  -0.3039
 KRD  H12  H   HCR6  0   0.253  -3.0652   1.1717  -0.1837
 KRD  H13  H   HCR6  0   0.253  -4.5374  -2.5609   1.2876
 KRD  H14  H   HCR6  0   0.270  -2.2835  -3.4884   1.1868
 KRD  H15  H   HCH2  0   0.297  -5.9094  -0.4641   1.4632
 KRD  H16  H   HCH2  0   0.278  -5.3338   1.0301   0.7654
 KRD  H17  H   HNH2  0   0.408  -7.2944   1.3215  -0.3555
 KRD  H18  H   HNH2  0   0.400  -7.7851   0.3336  -1.6745

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
 KRD  C11  C8   single    1.498  0.020  1.498
 KRD  C11  C12  single    1.522  0.020  1.522
 KRD  C7   C6   aromatic  1.382  0.020  1.382
 KRD  C7   C8   aromatic  1.392  0.020  1.392
 KRD  O    C12  double    1.221  0.020  1.221
 KRD  C6   C5   aromatic  1.398  0.020  1.398
 KRD  C8   C9   aromatic  1.389  0.020  1.389
 KRD  C12  N4   single    1.340  0.020  1.340
 KRD  C5   N3   single    1.397  0.020  1.397
 KRD  C5   C10  aromatic  1.394  0.020  1.394
 KRD  C9   C10  aromatic  1.388  0.020  1.388
 KRD  N3   C4   single    1.348  0.020  1.348
 KRD  C4   N2   aromatic  1.341  0.020  1.341
 KRD  C4   N1   aromatic  1.328  0.020  1.328
 KRD  N2   C2   aromatic  1.317  0.020  1.317
 KRD  N1   C3   aromatic  1.325  0.020  1.325
 KRD  C2   C1   single    1.495  0.020  1.495
 KRD  C2   N    aromatic  1.335  0.020  1.335
 KRD  C1   C    single    1.529  0.020  1.529
 KRD  C3   N    aromatic  1.324  0.020  1.324
 KRD  C3   C13  single    1.479  0.020  1.479
 KRD  C18  C13  aromatic  1.394  0.020  1.394
 KRD  C18  C17  aromatic  1.383  0.020  1.383
 KRD  C13  C14  aromatic  1.393  0.020  1.393
 KRD  CL   C17  single    1.733  0.020  1.733
 KRD  C17  C16  aromatic  1.387  0.020  1.387
 KRD  C14  C15  aromatic  1.386  0.020  1.386
 KRD  C16  C15  aromatic  1.388  0.020  1.388
 KRD  C16  H1   single    0.930  0.020  1.080
 KRD  C15  H2   single    0.930  0.020  1.080
 KRD  C14  H3   single    0.930  0.020  1.080
 KRD  C18  H4   single    0.930  0.020  1.080
 KRD  C1   H5   single    0.970  0.020  1.090
 KRD  C1   H6   single    0.970  0.020  1.090
 KRD  C    H7   single    0.970  0.020  1.090
 KRD  C    H8   single    0.970  0.020  1.090
 KRD  C    H9   single    0.970  0.020  1.090
 KRD  N3   H10  single    0.860  0.020  1.020
 KRD  C10  H11  single    0.930  0.020  1.080
 KRD  C9   H12  single    0.930  0.020  1.080
 KRD  C7   H13  single    0.930  0.020  1.080
 KRD  C6   H14  single    0.930  0.020  1.080
 KRD  C11  H15  single    0.970  0.020  1.090
 KRD  C11  H16  single    0.970  0.020  1.090
 KRD  N4   H17  single    0.860  0.020  1.020
 KRD  N4   H18  single    0.860  0.020  1.020

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
 KRD  C18  C17  C16  121.48  3.000
 KRD  C16  C17  CL   119.38  3.000
 KRD  C18  C17  CL   119.14  3.000
 KRD  H1   C16  C15  120.64  3.000
 KRD  H1   C16  C17  120.59  3.000
 KRD  C15  C16  C17  118.77  3.000
 KRD  H2   C15  C14  119.95  3.000
 KRD  H2   C15  C16  119.42  3.000
 KRD  C14  C15  C16  120.62  3.000
 KRD  H3   C14  C13  119.70  3.000
 KRD  H3   C14  C15  120.19  3.000
 KRD  C13  C14  C15  120.10  3.000
 KRD  H4   C18  C13  120.18  3.000
 KRD  H4   C18  C17  120.42  3.000
 KRD  C13  C18  C17  119.40  3.000
 KRD  C3   C13  C18  119.93  3.000
 KRD  C18  C13  C14  119.62  3.000
 KRD  C3   C13  C14  120.45  3.000
 KRD  N1   C3   N    124.92  3.000
 KRD  N    C3   C13  117.71  3.000
 KRD  N1   C3   C13  117.38  3.000
 KRD  C2   N    C3   115.42  3.000
 KRD  C4   N1   C3   115.32  3.000
 KRD  N3   C4   N2   114.83  3.000
 KRD  N2   C4   N1   124.32  3.000
 KRD  N3   C4   N1   120.85  3.000
 KRD  C2   N2   C4   115.48  3.000
 KRD  C1   C2   N2   118.25  3.000
 KRD  C1   C2   N    117.18  3.000
 KRD  N2   C2   N    124.54  3.000
 KRD  H6   C1   H5   108.06  3.000
 KRD  H6   C1   C    110.10  3.000
 KRD  H5   C1   C    109.68  3.000
 KRD  H6   C1   C2   109.23  3.000
 KRD  H5   C1   C2   108.98  3.000
 KRD  C    C1   C2   110.74  3.000
 KRD  H9   C    H8   107.94  3.000
 KRD  H9   C    H7   107.98  3.000
 KRD  H8   C    H7   108.15  3.000
 KRD  H9   C    C1   110.31  3.000
 KRD  H8   C    C1   111.21  3.000
 KRD  H7   C    C1   111.12  3.000
 KRD  H10  N3   C5   115.33  3.000
 KRD  H10  N3   C4   113.09  3.000
 KRD  C5   N3   C4   131.47  3.000
 KRD  C6   C5   C10  118.64  3.000
 KRD  C10  C5   N3   124.92  3.000
 KRD  C6   C5   N3   116.43  3.000
 KRD  H11  C10  C9   119.57  3.000
 KRD  H11  C10  C5   120.70  3.000
 KRD  C9   C10  C5   119.73  3.000
 KRD  H12  C9   C8   119.58  3.000
 KRD  H12  C9   C10  118.38  3.000
 KRD  C8   C9   C10  122.04  3.000
 KRD  C11  C8   C7   121.10  3.000
 KRD  C7   C8   C9   117.71  3.000
 KRD  C11  C8   C9   121.18  3.000
 KRD  H13  C7   C6   118.91  3.000
 KRD  H13  C7   C8   119.97  3.000
 KRD  C6   C7   C8   121.11  3.000
 KRD  H14  C6   C7   119.47  3.000
 KRD  H14  C6   C5   119.76  3.000
 KRD  C7   C6   C5   120.77  3.000
 KRD  H16  C11  H15  106.05  3.000
 KRD  H16  C11  C12  110.30  3.000
 KRD  H15  C11  C12  106.65  3.000
 KRD  H16  C11  C8   110.80  3.000
 KRD  H15  C11  C8   110.11  3.000
 KRD  C12  C11  C8   112.63  3.000
 KRD  N4   C12  O    123.27  3.000
 KRD  N4   C12  C11  114.49  3.000
 KRD  O    C12  C11  122.22  3.000
 KRD  H18  N4   H17  117.43  3.000
 KRD  H18  N4   C12  120.64  3.000
 KRD  H17  N4   C12  121.88  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
 KRD  CONST_01  C3   C13  C18  C17   180.00   0.0  0
 KRD  CONST_02  C14  C13  C18  C17     0.00   0.0  0
 KRD  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 KRD  CONST_04  C13  C18  C17  C16     0.00   0.0  0
 KRD  CONST_05  C13  C14  C15  C16     0.00   0.0  0
 KRD  CONST_06  C3   C13  C14  C15   180.00   0.0  0
 KRD  CONST_07  C18  C13  C14  C15     0.00   0.0  0
 KRD  CONST_08  C18  C17  C16  C15     0.00   0.0  0
 KRD  CONST_09  N1   C3   C13  C14   180.00   0.0  0
 KRD  CONST_10  N    C3   C13  C14     0.00   0.0  0
 KRD  CONST_11  N1   C3   C13  C18     0.00   0.0  0
 KRD  CONST_12  N    C3   C13  C18   180.00   0.0  0
 KRD  CONST_13  C4   N1   C3   C13   180.00   0.0  0
 KRD  CONST_14  C2   N    C3   C13   180.00   0.0  0
 KRD  CONST_15  N2   C4   N1   C3      0.00   0.0  0
 KRD  CONST_16  N2   C2   N    C3      0.00   0.0  0
 KRD  CONST_17  C4   N2   C2   N       0.00   0.0  0
 KRD  CONST_18  C4   N1   C3   N       0.00   0.0  0
 KRD  CONST_19  C2   N2   C4   N1      0.00   0.0  0
 KRD  CONST_20  C2   N    C3   N1      0.00   0.0  0
 KRD  CONST_21  C8   C7   C6   C5      0.00   0.0  0
 KRD  CONST_22  C8   C9   C10  C5      0.00   0.0  0
 KRD  CONST_23  C7   C6   C5   C10     0.00   0.0  0
 KRD  CONST_24  C7   C8   C9   C10     0.00   0.0  0
 KRD  CONST_25  C6   C7   C8   C9      0.00   0.0  0
 KRD  CONST_26  C6   C5   C10  C9      0.00   0.0  0
 KRD  CONST_27  C13  C18  C17  CL    180.00   0.0  0
 KRD  CONST_28  C15  C16  C17  CL    180.00   0.0  0
 KRD  CONST_29  N3   C4   N1   C3    180.00   0.0  0
 KRD  CONST_30  C1   C2   N    C3    180.00   0.0  0
 KRD  CONST_31  C1   C2   N2   C4    180.00   0.0  0
 KRD  CONST_32  N3   C4   N2   C2    180.00   0.0  0
 KRD  CONST_33  C7   C6   C5   N3    180.00   0.0  0
 KRD  CONST_34  C9   C10  C5   N3    180.00   0.0  0
 KRD  CONST_35  C11  C8   C9   C10   180.00   0.0  0
 KRD  CONST_36  C11  C8   C7   C6    180.00   0.0  0
 KRD  CONST_37  H2   C15  C16  C17   180.00   0.0  0
 KRD  CONST_38  H4   C18  C17  C16   180.00   0.0  0
 KRD  CONST_39  H3   C14  C15  C16   180.00   0.0  0
 KRD  CONST_40  H1   C16  C15  C14   180.00   0.0  0
 KRD  CONST_41  H13  C7   C6   C5    180.00   0.0  0
 KRD  CONST_42  H12  C9   C10  C5    180.00   0.0  0
 KRD  CONST_43  H14  C6   C5   C10   180.00   0.0  0
 KRD  CONST_44  H11  C10  C9   C8    180.00   0.0  0
 KRD  CONST_45  H17  N4   C12  C11     0.00   0.0  0
 KRD  CONST_46  H18  N4   C12  C11   180.00   0.0  0
 KRD  Var_01    C5   N3   C4   N1     -1.11  30.0  3
 KRD  Var_02    C6   C5   N3   C4   -165.77  30.0  3
 KRD  Var_03    C    C1   C2   N     -78.61  30.0  2
 KRD  Var_04    C12  C11  C8   C9     95.46  30.0  2
 KRD  Var_05    O    C12  C11  C8     28.00  30.0  3
 KRD  Var_06    H7   C    C1   C2    -60.17  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
 KRD  plan-1  CL   0.020
 KRD  plan-1  C17  0.020
 KRD  plan-1  C16  0.020
 KRD  plan-1  C15  0.020
 KRD  plan-1  C14  0.020
 KRD  plan-1  C18  0.020
 KRD  plan-1  C13  0.020
 KRD  plan-1  C3   0.020
 KRD  plan-1  H1   0.020
 KRD  plan-1  H2   0.020
 KRD  plan-1  H3   0.020
 KRD  plan-1  H4   0.020
 KRD  plan-2  C13  0.020
 KRD  plan-2  C3   0.020
 KRD  plan-2  N    0.020
 KRD  plan-2  N1   0.020
 KRD  plan-2  C4   0.020
 KRD  plan-2  N2   0.020
 KRD  plan-2  C2   0.020
 KRD  plan-2  C1   0.020
 KRD  plan-2  N3   0.020
 KRD  plan-3  N3   0.020
 KRD  plan-3  C5   0.020
 KRD  plan-3  C10  0.020
 KRD  plan-3  C9   0.020
 KRD  plan-3  C8   0.020
 KRD  plan-3  C7   0.020
 KRD  plan-3  C6   0.020
 KRD  plan-3  C11  0.020
 KRD  plan-3  H11  0.020
 KRD  plan-3  H12  0.020
 KRD  plan-3  H13  0.020
 KRD  plan-3  H14  0.020
 KRD  plan-4  C11  0.020
 KRD  plan-4  C12  0.020
 KRD  plan-4  O    0.020
 KRD  plan-4  N4   0.020
 KRD  plan-4  H17  0.020
 KRD  plan-4  H18  0.020

