# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 20:13:22 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-[3-(tert-butylamino)propyl]-3-iodobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NCCCNC(=O)c1cccc(I)c1
#
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
 K6P  K6P  N-[3-(tert-butylamino)propyl]-3-iodobenzamide  ligand  39  18  .  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_K6P
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
 K6P  N1   N  NH1   0  -0.654   1.6242   0.1193  -0.0928
 K6P  C4   C  CR6   0  -0.207  -3.1142   0.7101  -0.1179
 K6P  C5   C  CR16  0  -0.241  -1.9890  -0.0885  -0.0051
 K6P  C6   C  CR6   0  -0.028  -0.7395   0.5066   0.1551
 K6P  C7   C  C     0   0.539   0.4478  -0.3978   0.2882
 K6P  C8   C  CH2   0  -0.246   2.8665  -0.6221  -0.0243
 K6P  C10  C  CH2   0  -0.259   5.3698  -0.4549  -0.0037
 K6P  C13  C  CH3   0  -0.649   8.0504  -0.9797  -1.2772
 K6P  C1   C  CR16  0  -0.288  -0.6413   1.8931   0.2282
 K6P  C11  C  CT    0   0.075   7.8387  -0.1373  -0.0193
 K6P  C12  C  CH3   0  -0.652   8.0955  -0.9994   1.2240
 K6P  C14  C  CH3   0  -0.646   8.8293   1.0256  -0.0314
 K6P  C2   C  CR16  0  -0.233  -1.7803   2.6776   0.1264
 K6P  C3   C  CR16  0  -0.224  -3.0263   2.0940  -0.0532
 K6P  C9   C  CH2   0  -0.485   4.0601   0.3187  -0.0579
 K6P  N2   N  NH1   0  -0.598   6.4972   0.4566  -0.0413
 K6P  O1   O  O     0  -0.488   0.3258  -1.5348   0.7244
 K6P  H5   H  HNH1  0   0.407   1.6336   0.9871  -0.6055
 K6P  H4   H  HCR6  0   0.281  -2.0651  -1.1665  -0.0449
 K6P  H7   H  HCH2  0   0.241   2.8761  -1.2035   0.8986
 K6P  H6   H  HCH2  0   0.234   2.9312  -1.3366  -0.8518
 K6P  H11  H  HCH2  0   0.193   5.3582  -1.1067   0.8830
 K6P  H10  H  HCH2  0   0.222   5.4186  -1.1180  -0.8709
 K6P  H16  H  HCH3  0   0.226   7.4250  -1.8740  -1.2874
 K6P  H17  H  HCH3  0   0.224   7.8288  -0.4008  -2.1758
 K6P  H18  H  HCH3  0   0.225   9.0874  -1.3127  -1.3384
 K6P  H1   H  HCR6  0   0.268   0.3137   2.3756   0.3914
 K6P  H13  H  HCH3  0   0.222   9.1135  -1.3938   1.2234
 K6P  H14  H  HCH3  0   0.219   7.9707  -0.4142   2.1384
 K6P  H15  H  HCH3  0   0.226   7.4173  -1.8527   1.2758
 K6P  H19  H  HCH3  0   0.226   8.6963   1.6452  -0.9198
 K6P  H20  H  HCH3  0   0.222   8.6980   1.6643   0.8457
 K6P  H21  H  HCH3  0   0.222   9.8570   0.6600  -0.0225
 K6P  H2   H  HCR6  0   0.277  -1.7021   3.7543   0.1923
 K6P  H3   H  HCR6  0   0.286  -3.9060   2.7176  -0.1348
 K6P  H9   H  HCH2  0   0.232   4.0375   0.9247  -0.9687
 K6P  H8   H  HCH2  0   0.233   3.9987   1.0093   0.7889
 K6P  H12  H  HNH1  0   0.332   6.4205   1.0904   0.7473
 K6P  I1   I  I     0   0.064  -4.9956  -0.1927  -0.3855

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
 K6P  C13  C11  single    1.529  0.020  1.529
 K6P  C14  C11  single    1.528  0.020  1.528
 K6P  C11  C12  single    1.535  0.020  1.535
 K6P  C11  N2   single    1.467  0.020  1.467
 K6P  N2   C10  single    1.450  0.020  1.450
 K6P  C10  C9   single    1.522  0.020  1.522
 K6P  C9   C8   single    1.520  0.020  1.520
 K6P  I1   C4   single    2.104  0.020  2.104
 K6P  C8   N1   single    1.448  0.020  1.448
 K6P  C4   C5   aromatic  1.384  0.020  1.384
 K6P  C4   C3   aromatic  1.388  0.020  1.388
 K6P  C5   C6   aromatic  1.393  0.020  1.393
 K6P  N1   C7   single    1.340  0.020  1.340
 K6P  C3   C2   aromatic  1.388  0.020  1.388
 K6P  C6   C7   single    1.498  0.020  1.498
 K6P  C6   C1   aromatic  1.392  0.020  1.392
 K6P  C7   O1   double    1.224  0.020  1.224
 K6P  C2   C1   aromatic  1.387  0.020  1.387
 K6P  N1   H5   single    0.860  0.020  1.020
 K6P  C5   H4   single    0.930  0.020  1.080
 K6P  C8   H7   single    0.970  0.020  1.090
 K6P  C8   H6   single    0.970  0.020  1.090
 K6P  C10  H11  single    0.970  0.020  1.090
 K6P  C10  H10  single    0.970  0.020  1.090
 K6P  C13  H16  single    0.970  0.020  1.090
 K6P  C13  H17  single    0.970  0.020  1.090
 K6P  C13  H18  single    0.970  0.020  1.090
 K6P  C1   H1   single    0.930  0.020  1.080
 K6P  C12  H13  single    0.970  0.020  1.090
 K6P  C12  H14  single    0.970  0.020  1.090
 K6P  C12  H15  single    0.970  0.020  1.090
 K6P  C14  H19  single    0.970  0.020  1.090
 K6P  C14  H20  single    0.970  0.020  1.090
 K6P  C14  H21  single    0.970  0.020  1.090
 K6P  C2   H2   single    0.930  0.020  1.080
 K6P  C3   H3   single    0.930  0.020  1.080
 K6P  C9   H9   single    0.970  0.020  1.090
 K6P  C9   H8   single    0.970  0.020  1.090
 K6P  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
 K6P  H5   N1   C8   117.18  3.000
 K6P  H5   N1   C7   119.00  3.000
 K6P  C8   N1   C7   122.81  3.000
 K6P  I1   C4   C3   119.37  3.000
 K6P  C3   C4   C5   121.32  3.000
 K6P  I1   C4   C5   119.31  3.000
 K6P  H4   C5   C6   119.54  3.000
 K6P  H4   C5   C4   120.99  3.000
 K6P  C6   C5   C4   119.47  3.000
 K6P  C1   C6   C7   122.73  3.000
 K6P  C1   C6   C5   119.65  3.000
 K6P  C7   C6   C5   117.58  3.000
 K6P  O1   C7   C6   120.89  3.000
 K6P  O1   C7   N1   123.17  3.000
 K6P  C6   C7   N1   115.94  3.000
 K6P  H6   C8   H7   106.92  3.000
 K6P  H6   C8   C9   109.91  3.000
 K6P  H7   C8   C9   109.98  3.000
 K6P  H6   C8   N1   110.42  3.000
 K6P  H7   C8   N1   108.69  3.000
 K6P  C9   C8   N1   110.83  3.000
 K6P  H10  C10  H11  106.29  3.000
 K6P  H10  C10  N2   109.03  3.000
 K6P  H11  C10  N2   113.66  3.000
 K6P  H10  C10  C9   108.57  3.000
 K6P  H11  C10  C9   108.70  3.000
 K6P  N2   C10  C9   110.40  3.000
 K6P  H18  C13  H17  107.98  3.000
 K6P  H18  C13  H16  107.10  3.000
 K6P  H17  C13  H16  108.09  3.000
 K6P  H18  C13  C11  110.24  3.000
 K6P  H17  C13  C11  110.92  3.000
 K6P  H16  C13  C11  112.33  3.000
 K6P  H1   C1   C2   118.92  3.000
 K6P  H1   C1   C6   120.95  3.000
 K6P  C2   C1   C6   120.12  3.000
 K6P  N2   C11  C14  106.54  3.000
 K6P  N2   C11  C12  113.11  3.000
 K6P  C14  C11  C12  109.00  3.000
 K6P  N2   C11  C13  109.71  3.000
 K6P  C12  C11  C13  109.51  3.000
 K6P  C14  C11  C13  108.86  3.000
 K6P  H15  C12  H14  107.94  3.000
 K6P  H15  C12  H13  107.28  3.000
 K6P  H14  C12  H13  107.48  3.000
 K6P  H15  C12  C11  111.95  3.000
 K6P  H14  C12  C11  110.98  3.000
 K6P  H13  C12  C11  111.01  3.000
 K6P  H21  C14  H20  107.61  3.000
 K6P  H21  C14  H19  108.17  3.000
 K6P  H20  C14  H19  107.87  3.000
 K6P  H21  C14  C11  110.84  3.000
 K6P  H20  C14  C11  111.14  3.000
 K6P  H19  C14  C11  111.07  3.000
 K6P  H2   C2   C3   119.44  3.000
 K6P  H2   C2   C1   119.96  3.000
 K6P  C3   C2   C1   120.60  3.000
 K6P  H3   C3   C2   119.85  3.000
 K6P  H3   C3   C4   121.32  3.000
 K6P  C2   C3   C4   118.83  3.000
 K6P  H8   C9   H9   107.06  3.000
 K6P  H8   C9   C10  109.96  3.000
 K6P  H9   C9   C10  109.20  3.000
 K6P  H8   C9   C8   109.23  3.000
 K6P  H9   C9   C8   110.18  3.000
 K6P  C10  C9   C8   111.12  3.000
 K6P  H12  N2   C11  108.08  3.000
 K6P  H12  N2   C10  108.28  3.000
 K6P  C11  N2   C10  117.13  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
 K6P  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 K6P  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 K6P  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 K6P  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 K6P  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 K6P  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 K6P  CONST_07  C7   C6   C5   C4    180.00   0.0  0
 K6P  CONST_08  I1   C4   C5   C6    180.00   0.0  0
 K6P  CONST_09  C2   C1   C6   C7    180.00   0.0  0
 K6P  CONST_10  I1   C4   C3   C2    180.00   0.0  0
 K6P  CONST_11  H2   C2   C3   C4    180.00   0.0  0
 K6P  CONST_12  H3   C3   C4   C5    180.00   0.0  0
 K6P  CONST_13  H1   C1   C6   C5    180.00   0.0  0
 K6P  CONST_14  H4   C5   C6   C1    180.00   0.0  0
 K6P  CONST_15  C8   N1   C7   C6    180.00   0.0  0
 K6P  CONST_16  H5   N1   C7   C6      0.00   0.0  0
 K6P  CONST_17  O1   C7   N1   C8      0.00   0.0  0
 K6P  Var_01    C5   C6   C7   N1    154.05  30.0  2
 K6P  Var_02    C10  C9   C8   N1   -179.30  30.0  1
 K6P  Var_03    C9   C8   N1   C7   -160.73  30.0  1
 K6P  Var_04    N2   C10  C9   C8    179.80  30.0  1
 K6P  Var_05    C13  C11  N2   C10    63.71  30.0  3
 K6P  Var_06    C9   C10  N2   C11  -178.99  30.0  3
 K6P  Var_07    H19  C14  C11  C13    58.88  30.0  3
 K6P  Var_08    H13  C12  C11  C13    59.37  30.0  3
 K6P  Var_09    H16  C13  C11  C12    56.30  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
 K6P  plan-1  C4  0.020
 K6P  plan-1  C5  0.020
 K6P  plan-1  C6  0.020
 K6P  plan-1  C7  0.020
 K6P  plan-1  C1  0.020
 K6P  plan-1  C2  0.020
 K6P  plan-1  C3  0.020
 K6P  plan-1  H4  0.020
 K6P  plan-1  H1  0.020
 K6P  plan-1  H2  0.020
 K6P  plan-1  H3  0.020
 K6P  plan-1  I1  0.020
 K6P  plan-2  N1  0.020
 K6P  plan-2  C6  0.020
 K6P  plan-2  C7  0.020
 K6P  plan-2  C8  0.020
 K6P  plan-2  O1  0.020
 K6P  plan-2  H5  0.020

