# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 15:21:39 2020
#   Inital geometry file: a 112 line input string
#   Ligand name: N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1cccc(c1)C(=O)NCCCNC(C)(C)C
#
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
 K6S  K6S  N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide  ligand  48  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_K6S
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
 K6S  N1   N  NH1   0  -0.656  -0.1223  -0.0687   0.1000
 K6S  C4   C  CR6   0   0.197   4.6852   0.0937  -0.0499
 K6S  C5   C  CR16  0  -0.363   3.4688  -0.5712  -0.1367
 K6S  C6   C  CR6   0  -0.014   2.2614   0.1212  -0.2135
 K6S  C8   C  CH3   0  -0.642   6.8571  -0.4377  -1.1852
 K6S  C10  C  C     0   0.533   1.0000  -0.6764  -0.3177
 K6S  C15  C  CH3   0  -0.646  -7.2600   1.3234  -0.0134
 K6S  C17  C  CH3   0  -0.651  -6.6807  -0.7246   1.2847
 K6S  C1   C  CR16  0  -0.316   2.2748   1.5127  -0.2278
 K6S  C11  C  CH2   0  -0.246  -1.4186  -0.7126   0.0796
 K6S  C12  C  CH2   0  -0.481  -2.5410   0.3128   0.0715
 K6S  C14  C  CT    0   0.075  -6.3432   0.1027   0.0369
 K6S  C16  C  CH3   0  -0.651  -6.5762  -0.7437  -1.2147
 K6S  C2   C  CR16  0  -0.224   3.4840   2.1899  -0.1526
 K6S  C3   C  CR16  0  -0.311   4.6760   1.4888  -0.0599
 K6S  C9   C  CH3   0  -0.644   6.7365  -0.3588   1.3308
 K6S  N2   N  NH1   0  -0.598  -4.9671   0.6127   0.0414
 K6S  O1   O  O     0  -0.494   1.0087  -1.8171  -0.7642
 K6S  H12  H  HNH1  0   0.403  -0.0462   0.7906   0.6204
 K6S  H4   H  HCR6  0   0.250   3.4587  -1.6546  -0.1369
 K6S  H5   H  HCH1  0   0.242   5.7225  -1.7430   0.0633
 K6S  H7   H  HCH3  0   0.232   6.3322  -0.6938  -2.1063
 K6S  H8   H  HCH3  0   0.220   7.1654   0.6073  -1.2545
 K6S  H6   H  HCH3  0   0.231   7.7616  -1.0463  -1.1363
 K6S  H17  H  HCH2  0   0.222  -3.9756  -1.0133  -0.7947
 K6S  H18  H  HCH2  0   0.193  -3.9514  -1.0370   0.9595
 K6S  H21  H  HCH3  0   0.222  -7.1066   1.9686   0.8553
 K6S  H22  H  HCH3  0   0.225  -7.0746   1.9186  -0.9092
 K6S  H20  H  HCH3  0   0.221  -8.3083   1.0209  -0.0175
 K6S  H28  H  HCH3  0   0.222  -7.7158  -1.0702   1.2579
 K6S  H26  H  HCH3  0   0.226  -6.0449  -1.6070   1.3705
 K6S  H27  H  HCH3  0   0.219  -6.5559  -0.1303   2.1932
 K6S  H1   H  HCR6  0   0.255   1.3589   2.0821  -0.3241
 K6S  H13  H  HCH2  0   0.241  -1.4833  -1.3368  -0.8120
 K6S  H14  H  HCH2  0   0.231  -1.5272  -1.3799   0.9416
 K6S  H15  H  HCH2  0   0.234  -2.4572   0.9474  -0.8144
 K6S  H16  H  HCH2  0   0.229  -2.4502   0.9681   0.9450
 K6S  H25  H  HCH3  0   0.226  -7.6346  -0.9889  -1.3123
 K6S  H23  H  HCH3  0   0.224  -6.2714  -0.2035  -2.1130
 K6S  H24  H  HCH3  0   0.226  -6.0285  -1.6872  -1.1847
 K6S  H2   H  HCR6  0   0.260   3.4948   3.2717  -0.1730
 K6S  H3   H  HCR6  0   0.253   5.6070   2.0406   0.0007
 K6S  H11  H  HCH3  0   0.232   6.1146  -0.5259   2.2110
 K6S  H9   H  HCH3  0   0.232   7.6209  -0.9911   1.4207
 K6S  H10  H  HCH3  0   0.219   7.0715   0.6800   1.3494
 K6S  H29  H  HNH1  0   0.332  -4.8651   1.2327   0.8381
 K6S  C7   C  CH1   0  -0.331   5.9795  -0.6797   0.0425
 K6S  C13  C  CH2   0  -0.259  -3.9013  -0.3698   0.0857

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
 K6S  C2   C1   aromatic  1.388  0.020  1.388
 K6S  C2   C3   aromatic  1.386  0.020  1.386
 K6S  C1   C6   aromatic  1.392  0.020  1.392
 K6S  C3   C4   aromatic  1.395  0.020  1.395
 K6S  O1   C10  double    1.225  0.020  1.225
 K6S  C6   C10  single    1.496  0.020  1.496
 K6S  C6   C5   aromatic  1.394  0.020  1.394
 K6S  C8   C7   single    1.528  0.020  1.528
 K6S  C4   C5   aromatic  1.389  0.020  1.389
 K6S  C4   C7   single    1.511  0.020  1.511
 K6S  C10  N1   single    1.343  0.020  1.343
 K6S  C7   C9   single    1.528  0.020  1.528
 K6S  N1   C11  single    1.447  0.020  1.447
 K6S  C11  C12  single    1.520  0.020  1.520
 K6S  C12  C13  single    1.522  0.020  1.522
 K6S  N2   C13  single    1.450  0.020  1.450
 K6S  N2   C14  single    1.468  0.020  1.468
 K6S  C17  C14  single    1.535  0.020  1.535
 K6S  C14  C15  single    1.528  0.020  1.528
 K6S  C14  C16  single    1.529  0.020  1.529
 K6S  N1   H12  single    0.860  0.020  1.020
 K6S  C5   H4   single    0.930  0.020  1.080
 K6S  C7   H5   single    0.970  0.020  1.090
 K6S  C8   H7   single    0.970  0.020  1.090
 K6S  C8   H8   single    0.970  0.020  1.090
 K6S  C8   H6   single    0.970  0.020  1.090
 K6S  C13  H17  single    0.970  0.020  1.090
 K6S  C13  H18  single    0.970  0.020  1.090
 K6S  C15  H21  single    0.970  0.020  1.090
 K6S  C15  H22  single    0.970  0.020  1.090
 K6S  C15  H20  single    0.970  0.020  1.090
 K6S  C17  H28  single    0.970  0.020  1.090
 K6S  C17  H26  single    0.970  0.020  1.090
 K6S  C17  H27  single    0.970  0.020  1.090
 K6S  C1   H1   single    0.930  0.020  1.080
 K6S  C11  H13  single    0.970  0.020  1.090
 K6S  C11  H14  single    0.970  0.020  1.090
 K6S  C12  H15  single    0.970  0.020  1.090
 K6S  C12  H16  single    0.970  0.020  1.090
 K6S  C16  H25  single    0.970  0.020  1.090
 K6S  C16  H23  single    0.970  0.020  1.090
 K6S  C16  H24  single    0.970  0.020  1.090
 K6S  C2   H2   single    0.930  0.020  1.080
 K6S  C3   H3   single    0.930  0.020  1.080
 K6S  C9   H11  single    0.970  0.020  1.090
 K6S  C9   H9   single    0.970  0.020  1.090
 K6S  C9   H10  single    0.970  0.020  1.090
 K6S  N2   H29  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
 K6S  H12  N1   C11  117.02  3.000
 K6S  H12  N1   C10  118.91  3.000
 K6S  C11  N1   C10  122.87  3.000
 K6S  C3   C4   C7   121.20  3.000
 K6S  C7   C4   C5   120.61  3.000
 K6S  C3   C4   C5   118.20  3.000
 K6S  H4   C5   C6   119.25  3.000
 K6S  H4   C5   C4   119.13  3.000
 K6S  C6   C5   C4   121.62  3.000
 K6S  C1   C6   C10  122.72  3.000
 K6S  C10  C6   C5   118.00  3.000
 K6S  C1   C6   C5   119.26  3.000
 K6S  H6   C8   H8   107.61  3.000
 K6S  H6   C8   H7   107.81  3.000
 K6S  H8   C8   H7   107.89  3.000
 K6S  H6   C8   C7   110.58  3.000
 K6S  H8   C8   C7   111.39  3.000
 K6S  H7   C8   C7   111.40  3.000
 K6S  O1   C10  C6   121.05  3.000
 K6S  C6   C10  N1   116.22  3.000
 K6S  O1   C10  N1   122.73  3.000
 K6S  H20  C15  H22  108.14  3.000
 K6S  H20  C15  H21  107.55  3.000
 K6S  H22  C15  H21  107.85  3.000
 K6S  H20  C15  C14  110.81  3.000
 K6S  H22  C15  C14  111.16  3.000
 K6S  H21  C15  C14  111.18  3.000
 K6S  H27  C17  H26  107.93  3.000
 K6S  H27  C17  H28  107.51  3.000
 K6S  H26  C17  H28  107.36  3.000
 K6S  H27  C17  C14  110.96  3.000
 K6S  H26  C17  C14  111.83  3.000
 K6S  H28  C17  C14  111.06  3.000
 K6S  H1   C1   C2   119.02  3.000
 K6S  H1   C1   C6   121.24  3.000
 K6S  C2   C1   C6   119.72  3.000
 K6S  H14  C11  H13  106.79  3.000
 K6S  H14  C11  C12  109.99  3.000
 K6S  H13  C11  C12  109.76  3.000
 K6S  H14  C11  N1   110.40  3.000
 K6S  H13  C11  N1   108.62  3.000
 K6S  C12  C11  N1   111.18  3.000
 K6S  H16  C12  H15  107.01  3.000
 K6S  H16  C12  C11  109.75  3.000
 K6S  H15  C12  C11  109.84  3.000
 K6S  H16  C12  C13  109.56  3.000
 K6S  H15  C12  C13  109.67  3.000
 K6S  C11  C12  C13  110.93  3.000
 K6S  N2   C14  C16  109.74  3.000
 K6S  C16  C14  C17  109.49  3.000
 K6S  N2   C14  C17  113.02  3.000
 K6S  C16  C14  C15  108.90  3.000
 K6S  C17  C14  C15  109.00  3.000
 K6S  N2   C14  C15  106.57  3.000
 K6S  H24  C16  H23  108.08  3.000
 K6S  H24  C16  H25  107.16  3.000
 K6S  H23  C16  H25  107.97  3.000
 K6S  H24  C16  C14  112.31  3.000
 K6S  H23  C16  C14  110.93  3.000
 K6S  H25  C16  C14  110.22  3.000
 K6S  H2   C2   C3   119.89  3.000
 K6S  H2   C2   C1   119.70  3.000
 K6S  C3   C2   C1   120.40  3.000
 K6S  H3   C3   C2   119.01  3.000
 K6S  H3   C3   C4   120.20  3.000
 K6S  C2   C3   C4   120.79  3.000
 K6S  H10  C9   H9   107.54  3.000
 K6S  H10  C9   H11  107.88  3.000
 K6S  H9   C9   H11  107.87  3.000
 K6S  H10  C9   C7   111.48  3.000
 K6S  H9   C9   C7   110.45  3.000
 K6S  H11  C9   C7   111.45  3.000
 K6S  H29  N2   C14  108.00  3.000
 K6S  H29  N2   C13  108.43  3.000
 K6S  C14  N2   C13  116.98  3.000
 K6S  H5   C7   C9   107.72  3.000
 K6S  H5   C7   C8   107.70  3.000
 K6S  C9   C7   C8   111.07  3.000
 K6S  H5   C7   C4   107.30  3.000
 K6S  C9   C7   C4   111.62  3.000
 K6S  C8   C7   C4   111.21  3.000
 K6S  H18  C13  H17  106.23  3.000
 K6S  H18  C13  N2   113.68  3.000
 K6S  H17  C13  N2   108.92  3.000
 K6S  H18  C13  C12  108.66  3.000
 K6S  H17  C13  C12  108.50  3.000
 K6S  N2   C13  C12  110.65  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
 K6S  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 K6S  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 K6S  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 K6S  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 K6S  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 K6S  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 K6S  CONST_07  C10  C6   C5   C4    180.00   0.0  0
 K6S  CONST_08  C7   C4   C5   C6    180.00   0.0  0
 K6S  CONST_09  C2   C3   C4   C7    180.00   0.0  0
 K6S  CONST_10  C2   C1   C6   C10   180.00   0.0  0
 K6S  CONST_11  H2   C2   C3   C4    180.00   0.0  0
 K6S  CONST_12  H1   C1   C6   C5    180.00   0.0  0
 K6S  CONST_13  H3   C3   C4   C5    180.00   0.0  0
 K6S  CONST_14  H4   C5   C6   C1    180.00   0.0  0
 K6S  CONST_15  C11  N1   C10  C6    180.00   0.0  0
 K6S  CONST_16  H12  N1   C10  C6      0.00   0.0  0
 K6S  CONST_17  O1   C10  N1   C11     0.00   0.0  0
 K6S  Var_01    C1   C6   C10  N1    -25.73  30.0  2
 K6S  Var_02    C8   C7   C4   C5    115.40  30.0  2
 K6S  Var_03    H7   C8   C7   C4    -56.76  30.0  3
 K6S  Var_04    H11  C9   C7   C4     55.06  30.0  3
 K6S  Var_05    C13  C12  C11  N1   -178.56  30.0  3
 K6S  Var_06    C12  C11  N1   C10  -157.68  30.0  3
 K6S  Var_07    C17  C14  N2   C13    60.34  30.0  3
 K6S  Var_08    N2   C13  C12  C11  -178.46  30.0  3
 K6S  Var_09    C14  N2   C13  C12   179.47  30.0  1
 K6S  Var_10    H28  C17  C14  C15    60.55  30.0  3
 K6S  Var_11    H25  C16  C14  C15   -54.33  30.0  3
 K6S  Var_12    H21  C15  C14  C17    61.93  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
 K6S  plan-1  C4   0.020
 K6S  plan-1  C5   0.020
 K6S  plan-1  C6   0.020
 K6S  plan-1  C10  0.020
 K6S  plan-1  C1   0.020
 K6S  plan-1  C2   0.020
 K6S  plan-1  C3   0.020
 K6S  plan-1  H4   0.020
 K6S  plan-1  H1   0.020
 K6S  plan-1  H2   0.020
 K6S  plan-1  H3   0.020
 K6S  plan-1  C7   0.020
 K6S  plan-2  N1   0.020
 K6S  plan-2  C6   0.020
 K6S  plan-2  C10  0.020
 K6S  plan-2  C11  0.020
 K6S  plan-2  O1   0.020
 K6S  plan-2  H12  0.020

