# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:21:26 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCNCCCCCC(O)(O)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
 FKS  FKS  7-[(3-aminopropyl)amino]-1,1,1-trifluoroheptane-2,2-diol  ligand  38  17  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_FKS
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
 FKS  C2   C  CH2   0  -0.274  -7.7872  -0.5119   0.0199
 FKS  C3   C  CH2   0  -0.452  -6.5176   0.3254  -0.0053
 FKS  C4   C  CH2   0  -0.253  -5.2606  -0.5297   0.0100
 FKS  C6   C  CH2   0  -0.248  -2.8421  -0.4967  -0.0053
 FKS  C7   C  CH2   0  -0.442  -1.6079   0.3913  -0.0301
 FKS  C8   C  CH2   0  -0.420  -0.3129  -0.4099  -0.0214
 FKS  C9   C  CH2   0  -0.419   0.9267   0.4768  -0.0235
 FKS  C10  C  CH2   0  -0.574   2.2059  -0.3558  -0.0311
 FKS  C11  C  CT    0   0.322   3.4812   0.4863   0.0266
 FKS  C12  C  CT    0   0.997   4.7406  -0.4093  -0.0337
 FKS  F15  F  F     0  -0.308   5.8586   0.3156   0.0355
 FKS  F16  F  F     0  -0.314   4.7749  -1.2881   0.9766
 FKS  F17  F  F     0  -0.315   4.7956  -1.1141  -1.1721
 FKS  N5   N  NH1   0  -0.600  -4.0622   0.2871  -0.0082
 FKS  N1   N  NH2   0  -0.800  -8.9694   0.3385   0.0156
 FKS  O13  O  OH1   0  -0.663   3.5751   1.4029  -1.0146
 FKS  O14  O  OH1   0  -0.663   3.5773   1.2463   1.1857
 FKS  H1   H  HCH2  0   0.213  -7.8168  -1.1433  -0.8726
 FKS  H2   H  HCH2  0   0.189  -7.7445  -1.1973   0.8791
 FKS  H3   H  HCH2  0   0.216  -6.5259   0.9586  -0.8986
 FKS  H4   H  HCH2  0   0.217  -6.5026   0.9984   0.8584
 FKS  H5   H  HCH2  0   0.212  -5.2461  -1.1354   0.9225
 FKS  H6   H  HCH2  0   0.183  -5.2959  -1.2451  -0.8288
 FKS  H7   H  HCH2  0   0.183  -2.7951  -1.2084  -0.8467
 FKS  H8   H  HCH2  0   0.212  -2.8290  -1.1049   0.9057
 FKS  H9   H  HCH2  0   0.215  -1.6348   1.0269  -0.9224
 FKS  H10  H  HCH2  0   0.217  -1.6336   1.0652   0.8318
 FKS  H11  H  HCH2  0   0.217  -0.2921  -1.0605   0.8596
 FKS  H12  H  HCH2  0   0.217  -0.2868  -1.0742  -0.8918
 FKS  H13  H  HCH2  0   0.227   0.8958   1.1332  -0.8972
 FKS  H14  H  HCH2  0   0.226   0.9005   1.1285   0.8540
 FKS  H15  H  HCH2  0   0.262   2.1916  -1.0462   0.8177
 FKS  H16  H  HCH2  0   0.264   2.2210  -0.9828  -0.9276
 FKS  H17  H  HNH1  0   0.334  -4.0754   0.8632  -0.8429
 FKS  H19  H  HNH2  0   0.345  -9.8002  -0.2391  -0.0025
 FKS  H20  H  HNH2  0   0.337  -9.0133   0.8466   0.8909
 FKS  H22  H  HOH1  0   0.469   3.1707   1.0476  -1.8135
 FKS  H23  H  HOH1  0   0.471   3.0910   0.8275   1.9036

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
 FKS  O13  C11  single  1.390  0.020  1.390
 FKS  F16  C12  single  1.339  0.020  1.339
 FKS  O14  C11  single  1.389  0.020  1.389
 FKS  C11  C12  single  1.547  0.020  1.547
 FKS  C11  C10  single  1.529  0.020  1.529
 FKS  C12  F17  single  1.340  0.020  1.340
 FKS  C12  F15  single  1.334  0.020  1.334
 FKS  C2   N1   single  1.456  0.020  1.456
 FKS  C2   C3   single  1.521  0.020  1.521
 FKS  C9   C10  single  1.526  0.020  1.526
 FKS  C9   C8   single  1.524  0.020  1.524
 FKS  C7   C8   single  1.523  0.020  1.523
 FKS  C7   C6   single  1.521  0.020  1.521
 FKS  C4   C3   single  1.520  0.020  1.520
 FKS  C4   N5   single  1.450  0.020  1.450
 FKS  N5   C6   single  1.450  0.020  1.450
 FKS  C2   H1   single  0.970  0.020  1.090
 FKS  C2   H2   single  0.970  0.020  1.090
 FKS  C3   H3   single  0.970  0.020  1.090
 FKS  C3   H4   single  0.970  0.020  1.090
 FKS  C4   H5   single  0.970  0.020  1.090
 FKS  C4   H6   single  0.970  0.020  1.090
 FKS  C6   H7   single  0.970  0.020  1.090
 FKS  C6   H8   single  0.970  0.020  1.090
 FKS  C7   H9   single  0.970  0.020  1.090
 FKS  C7   H10  single  0.970  0.020  1.090
 FKS  C8   H11  single  0.970  0.020  1.090
 FKS  C8   H12  single  0.970  0.020  1.090
 FKS  C9   H13  single  0.970  0.020  1.090
 FKS  C9   H14  single  0.970  0.020  1.090
 FKS  C10  H15  single  0.970  0.020  1.090
 FKS  C10  H16  single  0.970  0.020  1.090
 FKS  N5   H17  single  0.890  0.020  1.040
 FKS  N1   H19  single  0.890  0.020  1.040
 FKS  N1   H20  single  0.890  0.020  1.040
 FKS  O13  H22  single  0.850  0.020  0.980
 FKS  O14  H23  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
 FKS  H2   C2   H1   106.19  3.000
 FKS  H2   C2   N1   113.43  3.000
 FKS  H1   C2   N1   108.22  3.000
 FKS  H2   C2   C3   108.88  3.000
 FKS  H1   C2   C3   109.08  3.000
 FKS  N1   C2   C3   110.86  3.000
 FKS  H4   C3   H3   106.75  3.000
 FKS  H4   C3   C4   109.05  3.000
 FKS  H3   C3   C4   109.86  3.000
 FKS  H4   C3   C2   109.68  3.000
 FKS  H3   C3   C2   108.99  3.000
 FKS  C4   C3   C2   112.35  3.000
 FKS  H6   C4   H5   105.98  3.000
 FKS  H6   C4   N5   112.46  3.000
 FKS  H5   C4   N5   108.12  3.000
 FKS  H6   C4   C3   109.31  3.000
 FKS  H5   C4   C3   109.29  3.000
 FKS  N5   C4   C3   111.49  3.000
 FKS  H8   C6   H7   106.00  3.000
 FKS  H8   C6   N5   108.17  3.000
 FKS  H7   C6   N5   112.52  3.000
 FKS  H8   C6   C7   109.15  3.000
 FKS  H7   C6   C7   109.25  3.000
 FKS  N5   C6   C7   111.54  3.000
 FKS  H10  C7   H9   106.47  3.000
 FKS  H10  C7   C8   109.84  3.000
 FKS  H9   C7   C8   109.31  3.000
 FKS  H10  C7   C6   109.13  3.000
 FKS  H9   C7   C6   109.39  3.000
 FKS  C8   C7   C6   112.51  3.000
 FKS  H12  C8   H11  106.17  3.000
 FKS  H12  C8   C9   109.42  3.000
 FKS  H11  C8   C9   109.34  3.000
 FKS  H12  C8   C7   109.56  3.000
 FKS  H11  C8   C7   109.46  3.000
 FKS  C9   C8   C7   112.68  3.000
 FKS  H14  C9   H13  106.43  3.000
 FKS  H14  C9   C10  110.44  3.000
 FKS  H13  C9   C10  110.32  3.000
 FKS  H14  C9   C8   109.03  3.000
 FKS  H13  C9   C8   109.11  3.000
 FKS  C10  C9   C8   111.37  3.000
 FKS  H16  C10  H15  105.92  3.000
 FKS  H16  C10  C11  109.57  3.000
 FKS  H15  C10  C11  109.22  3.000
 FKS  H16  C10  C9   109.16  3.000
 FKS  H15  C10  C9   109.23  3.000
 FKS  C11  C10  C9   113.48  3.000
 FKS  O14  C11  O13  105.04  3.000
 FKS  O14  C11  C12  107.03  3.000
 FKS  O13  C11  C12  107.32  3.000
 FKS  C12  C11  C10  111.02  3.000
 FKS  O14  C11  C10  112.97  3.000
 FKS  O13  C11  C10  113.03  3.000
 FKS  F17  C12  F16  107.14  3.000
 FKS  F17  C12  F15  107.18  3.000
 FKS  F16  C12  F15  107.21  3.000
 FKS  F15  C12  C11  111.45  3.000
 FKS  F17  C12  C11  111.78  3.000
 FKS  F16  C12  C11  111.81  3.000
 FKS  H17  N5   C6   108.64  3.000
 FKS  H17  N5   C4   108.63  3.000
 FKS  C6   N5   C4   113.00  3.000
 FKS  H20  N1   H19  105.43  3.000
 FKS  H20  N1   C2   109.00  3.000
 FKS  H19  N1   C2   109.46  3.000
 FKS  H22  O13  C11  110.45  3.000
 FKS  H23  O14  C11  110.43  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
 FKS  Var_01  N5   C4   C3   C2   -179.74  30.0  1
 FKS  Var_02  C6   N5   C4   C3   -179.53  30.0  3
 FKS  Var_03  N1   C2   C3   C4    179.53  30.0  1
 FKS  Var_04  C7   C6   N5   C4    179.78  30.0  3
 FKS  Var_05  C9   C8   C7   C6   -179.08  30.0  3
 FKS  Var_06  C10  C9   C8   C7   -179.34  30.0  1
 FKS  Var_07  C11  C10  C9   C8   -177.55  30.0  3
 FKS  Var_08  N5   C6   C7   C8    179.75  30.0  3
 FKS  Var_09  O13  C11  C10  C9    -57.37  30.0  1
 FKS  Var_10  F16  C12  C11  C10   -59.13  30.0  3
 FKS  Var_11  H19  N1   C2   C3    177.90  30.0  3

