# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 16:49:29 2020
#   Inital geometry file: a 100 line input string
#   Ligand name: N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NCCCNC(=O)c1cccc(c1)C(F)(F)F
#
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
 K6M  K6M  N-[3-(tert-butylamino)propyl]-3-(trifluoromethyl)benzamide  ligand  42  21  .  2021-08-12  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K6M
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
 K6M  N1   N  NH1   0  -0.656  -0.6166   0.0430   0.0848
 K6M  C4   C  CR6   0  -0.173   4.1590   0.4237   0.0005
 K6M  C5   C  CR16  0  -0.298   2.9860  -0.3111  -0.1099
 K6M  C6   C  CR6   0  -0.018   1.7598   0.3360  -0.1937
 K6M  C8   C  C     0   0.542   0.5318  -0.5109  -0.3297
 K6M  C13  C  CH3   0  -0.649  -7.0719  -0.8600   1.2643
 K6M  C15  C  CH3   0  -0.651  -7.1149  -0.8708  -1.2368
 K6M  C1   C  CR16  0  -0.282   1.7227   1.7288  -0.1929
 K6M  C11  C  CH2   0  -0.260  -4.3803  -0.4026  -0.0003
 K6M  C12  C  CT    0   0.074  -6.8380  -0.0190   0.0094
 K6M  C14  C  CH3   0  -0.646  -7.7992   1.1682   0.0234
 K6M  C2   C  CR16  0  -0.225   2.8960   2.4585  -0.0938
 K6M  C3   C  CR16  0  -0.282   4.1187   1.8116   0.0099
 K6M  C9   C  CH2   0  -0.247  -1.8864  -0.6510   0.0262
 K6M  F1   F  F     0  -0.312   5.5852  -1.2556  -0.8167
 K6M  F2   F  F     0  -0.301   6.5169   0.4872   0.0351
 K6M  F3   F  F     0  -0.314   5.5445  -0.9486   1.3086
 K6M  N2   N  NH1   0  -0.597  -5.4816   0.5402   0.0342
 K6M  O1   O  O     0  -0.487   0.5996  -1.6388  -0.7997
 K6M  H5   H  HNH1  0   0.406  -0.5828   0.8933   0.6250
 K6M  H4   H  HCR6  0   0.277   3.0128  -1.3931  -0.1295
 K6M  H9   H  HCH2  0   0.233  -2.9613   1.0152  -0.7959
 K6M  H8   H  HCH2  0   0.232  -3.0068   0.9392   0.9620
 K6M  H13  H  HCH3  0   0.225  -6.4759  -1.7741   1.2672
 K6M  H14  H  HCH3  0   0.224  -6.8271  -0.2933   2.1646
 K6M  H15  H  HCH3  0   0.226  -8.1191  -1.1589   1.3287
 K6M  H19  H  HCH3  0   0.222  -8.1413  -1.2425  -1.2369
 K6M  H20  H  HCH3  0   0.219  -6.9771  -0.2854  -2.1491
 K6M  H21  H  HCH3  0   0.225  -6.4555  -1.7384  -1.2915
 K6M  H1   H  HCR6  0   0.269   0.7856   2.2608  -0.2959
 K6M  H10  H  HCH2  0   0.193  -4.3863  -1.0563  -0.8857
 K6M  H11  H  HCH2  0   0.223  -4.4493  -1.0621   0.8683
 K6M  H18  H  HCH3  0   0.226  -7.6524   1.7825   0.9133
 K6M  H16  H  HCH3  0   0.222  -7.6520   1.8057  -0.8520
 K6M  H17  H  HCH3  0   0.222  -8.8357   0.8280   0.0125
 K6M  H2   H  HCR6  0   0.277   2.8607   3.5390  -0.1040
 K6M  H3   H  HCR6  0   0.279   5.0227   2.3991   0.0903
 K6M  H6   H  HCH2  0   0.242  -1.9186  -1.2395  -0.8912
 K6M  H7   H  HCH2  0   0.235  -1.9748  -1.3558   0.8598
 K6M  H12  H  HNH1  0   0.332  -5.3870   1.1702  -0.7555
 K6M  C7   C  CT    0   1.056   5.4542  -0.3158   0.1295
 K6M  C10  C  CH2   0  -0.483  -3.0472   0.3304   0.0537

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
 K6M  F3   C7   single    1.341  0.020  1.341
 K6M  F1   C7   single    1.340  0.020  1.340
 K6M  C7   F2   single    1.335  0.020  1.335
 K6M  C7   C4   single    1.497  0.020  1.497
 K6M  C4   C3   aromatic  1.389  0.020  1.389
 K6M  C4   C5   aromatic  1.388  0.020  1.388
 K6M  C3   C2   aromatic  1.387  0.020  1.387
 K6M  C15  C12  single    1.535  0.020  1.535
 K6M  C5   C6   aromatic  1.389  0.020  1.389
 K6M  C2   C1   aromatic  1.385  0.020  1.385
 K6M  C13  C12  single    1.529  0.020  1.529
 K6M  C12  C14  single    1.528  0.020  1.528
 K6M  C12  N2   single    1.467  0.020  1.467
 K6M  C6   C1   aromatic  1.393  0.020  1.393
 K6M  C6   C8   single    1.498  0.020  1.498
 K6M  N2   C11  single    1.450  0.020  1.450
 K6M  C8   N1   single    1.341  0.020  1.341
 K6M  C8   O1   double    1.224  0.020  1.224
 K6M  N1   C9   single    1.448  0.020  1.448
 K6M  C11  C10  single    1.522  0.020  1.522
 K6M  C10  C9   single    1.520  0.020  1.520
 K6M  N1   H5   single    0.860  0.020  1.020
 K6M  C5   H4   single    0.930  0.020  1.080
 K6M  C10  H9   single    0.970  0.020  1.090
 K6M  C10  H8   single    0.970  0.020  1.090
 K6M  C13  H13  single    0.970  0.020  1.090
 K6M  C13  H14  single    0.970  0.020  1.090
 K6M  C13  H15  single    0.970  0.020  1.090
 K6M  C15  H19  single    0.970  0.020  1.090
 K6M  C15  H20  single    0.970  0.020  1.090
 K6M  C15  H21  single    0.970  0.020  1.090
 K6M  C1   H1   single    0.930  0.020  1.080
 K6M  C11  H10  single    0.970  0.020  1.090
 K6M  C11  H11  single    0.970  0.020  1.090
 K6M  C14  H18  single    0.970  0.020  1.090
 K6M  C14  H16  single    0.970  0.020  1.090
 K6M  C14  H17  single    0.970  0.020  1.090
 K6M  C2   H2   single    0.930  0.020  1.080
 K6M  C3   H3   single    0.930  0.020  1.080
 K6M  C9   H6   single    0.970  0.020  1.090
 K6M  C9   H7   single    0.970  0.020  1.090
 K6M  N2   H12  single    0.890  0.020  1.040

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
 K6M  H5   N1   C9   117.08  3.000
 K6M  H5   N1   C8   119.05  3.000
 K6M  C9   N1   C8   122.72  3.000
 K6M  C3   C4   C7   121.22  3.000
 K6M  C3   C4   C5   120.33  3.000
 K6M  C7   C4   C5   118.45  3.000
 K6M  H4   C5   C6   119.10  3.000
 K6M  H4   C5   C4   120.63  3.000
 K6M  C6   C5   C4   120.27  3.000
 K6M  C1   C6   C8   122.92  3.000
 K6M  C8   C6   C5   117.76  3.000
 K6M  C1   C6   C5   119.29  3.000
 K6M  O1   C8   C6   120.70  3.000
 K6M  O1   C8   N1   123.16  3.000
 K6M  C6   C8   N1   116.14  3.000
 K6M  H15  C13  H14  107.99  3.000
 K6M  H15  C13  H13  107.13  3.000
 K6M  H14  C13  H13  108.07  3.000
 K6M  H15  C13  C12  110.25  3.000
 K6M  H14  C13  C12  110.92  3.000
 K6M  H13  C13  C12  112.30  3.000
 K6M  H21  C15  H20  107.93  3.000
 K6M  H21  C15  H19  107.30  3.000
 K6M  H20  C15  H19  107.51  3.000
 K6M  H21  C15  C12  111.90  3.000
 K6M  H20  C15  C12  110.97  3.000
 K6M  H19  C15  C12  111.02  3.000
 K6M  H1   C1   C2   118.76  3.000
 K6M  H1   C1   C6   120.95  3.000
 K6M  C2   C1   C6   120.27  3.000
 K6M  H11  C11  H10  106.30  3.000
 K6M  H11  C11  N2   109.00  3.000
 K6M  H10  C11  N2   113.65  3.000
 K6M  H11  C11  C10  108.52  3.000
 K6M  H10  C11  C10  108.62  3.000
 K6M  N2   C11  C10  110.56  3.000
 K6M  N2   C12  C14  106.58  3.000
 K6M  N2   C12  C15  113.08  3.000
 K6M  C14  C12  C15  108.98  3.000
 K6M  N2   C12  C13  109.71  3.000
 K6M  C14  C12  C13  108.89  3.000
 K6M  C15  C12  C13  109.49  3.000
 K6M  H17  C14  H16  107.57  3.000
 K6M  H17  C14  H18  108.15  3.000
 K6M  H16  C14  H18  107.86  3.000
 K6M  H17  C14  C12  110.82  3.000
 K6M  H16  C14  C12  111.17  3.000
 K6M  H18  C14  C12  111.12  3.000
 K6M  H2   C2   C3   119.71  3.000
 K6M  H2   C2   C1   119.88  3.000
 K6M  C3   C2   C1   120.41  3.000
 K6M  H3   C3   C2   119.29  3.000
 K6M  H3   C3   C4   121.29  3.000
 K6M  C2   C3   C4   119.42  3.000
 K6M  H7   C9   H6   106.90  3.000
 K6M  H7   C9   C10  109.88  3.000
 K6M  H6   C9   C10  109.95  3.000
 K6M  H7   C9   N1   110.38  3.000
 K6M  H6   C9   N1   108.57  3.000
 K6M  C10  C9   N1   111.06  3.000
 K6M  H12  N2   C12  108.04  3.000
 K6M  H12  N2   C11  108.32  3.000
 K6M  C12  N2   C11  116.99  3.000
 K6M  F3   C7   F2   107.00  3.000
 K6M  F2   C7   F1   107.10  3.000
 K6M  F3   C7   F1   106.45  3.000
 K6M  F2   C7   C4   112.67  3.000
 K6M  F1   C7   C4   111.73  3.000
 K6M  F3   C7   C4   111.53  3.000
 K6M  H8   C10  H9   107.06  3.000
 K6M  H8   C10  C9   110.25  3.000
 K6M  H9   C10  C9   109.27  3.000
 K6M  H8   C10  C11  109.25  3.000
 K6M  H9   C10  C11  110.02  3.000
 K6M  C9   C10  C11  110.92  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
 K6M  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 K6M  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 K6M  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 K6M  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 K6M  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 K6M  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 K6M  CONST_07  C8   C6   C5   C4    180.00   0.0  0
 K6M  CONST_08  C7   C4   C5   C6    180.00   0.0  0
 K6M  CONST_09  C2   C3   C4   C7    180.00   0.0  0
 K6M  CONST_10  C2   C1   C6   C8    180.00   0.0  0
 K6M  CONST_11  H2   C2   C3   C4    180.00   0.0  0
 K6M  CONST_12  H3   C3   C4   C5    180.00   0.0  0
 K6M  CONST_13  H1   C1   C6   C5    180.00   0.0  0
 K6M  CONST_14  H4   C5   C6   C1    180.00   0.0  0
 K6M  CONST_15  C9   N1   C8   C6    180.00   0.0  0
 K6M  CONST_16  H5   N1   C8   C6      0.00   0.0  0
 K6M  CONST_17  O1   C8   N1   C9      0.00   0.0  0
 K6M  Var_01    C5   C6   C8   N1    155.84  30.0  2
 K6M  Var_02    F3   C7   C4   C5    -68.66  30.0  3
 K6M  Var_03    C11  C10  C9   N1   -179.69  30.0  1
 K6M  Var_04    C10  C9   N1   C8   -158.81  30.0  3
 K6M  Var_05    C12  N2   C11  C10  -179.10  30.0  1
 K6M  Var_06    C11  N2   C12  C13    63.44  30.0  3
 K6M  Var_07    N2   C11  C10  C9    179.67  30.0  2
 K6M  Var_08    H19  C15  C12  C13    59.18  30.0  3
 K6M  Var_09    H18  C14  C12  C13    58.91  30.0  3
 K6M  Var_10    H13  C13  C12  C15    55.75  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
 K6M  plan-1  C4  0.020
 K6M  plan-1  C5  0.020
 K6M  plan-1  C6  0.020
 K6M  plan-1  C8  0.020
 K6M  plan-1  C1  0.020
 K6M  plan-1  C2  0.020
 K6M  plan-1  C3  0.020
 K6M  plan-1  H4  0.020
 K6M  plan-1  H1  0.020
 K6M  plan-1  H2  0.020
 K6M  plan-1  H3  0.020
 K6M  plan-1  C7  0.020
 K6M  plan-2  N1  0.020
 K6M  plan-2  C6  0.020
 K6M  plan-2  C8  0.020
 K6M  plan-2  C9  0.020
 K6M  plan-2  O1  0.020
 K6M  plan-2  H5  0.020

