# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 09:51:21 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: octan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCN
#
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
 FKZ  FKZ  'octan-1-amine            '  ligand  28  9  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_FKZ
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
 FKZ  C1   C  CH2   0  -0.272  -3.7753  -0.4592  -0.0106
 FKZ  C2   C  CH2   0  -0.425  -2.5101   0.3849   0.0059
 FKZ  C3   C  CH2   0  -0.418  -1.2390  -0.4545  -0.0148
 FKZ  C4   C  CH2   0  -0.410   0.0334   0.3833   0.0095
 FKZ  C5   C  CH2   0  -0.411   1.3056  -0.4545  -0.0215
 FKZ  C6   C  CH2   0  -0.406   2.5776   0.3837   0.0050
 FKZ  C7   C  CH2   0  -0.419   3.8528  -0.4501  -0.0303
 FKZ  C8   C  CH3   0  -0.662   5.1140   0.4025  -0.0018
 FKZ  N    N  NH2   0  -0.801  -4.9653   0.3811   0.0016
 FKZ  H12  H  HCH2  0   0.186  -3.7327  -1.1446  -0.8700
 FKZ  H11  H  HCH2  0   0.210  -3.7930  -1.0908   0.8823
 FKZ  H22  H  HCH2  0   0.209  -2.5132   1.0576  -0.8597
 FKZ  H21  H  HCH2  0   0.211  -2.5180   1.0249   0.8942
 FKZ  H31  H  HCH2  0   0.208  -1.2394  -1.1368   0.8427
 FKZ  H32  H  HCH2  0   0.208  -1.2362  -1.0903  -0.9075
 FKZ  H41  H  HCH2  0   0.207   0.0311   1.0699  -0.8446
 FKZ  H42  H  HCH2  0   0.207   0.0356   1.0146   0.9053
 FKZ  H52  H  HCH2  0   0.206   1.3072  -1.1439   0.8304
 FKZ  H51  H  HCH2  0   0.206   1.3038  -1.0833  -0.9192
 FKZ  H62  H  HCH2  0   0.206   2.5744   1.0752  -0.8455
 FKZ  H61  H  HCH2  0   0.206   2.5807   1.0111   0.9039
 FKZ  H72  H  HCH2  0   0.210   3.8566  -1.1410   0.8186
 FKZ  H71  H  HCH2  0   0.210   3.8512  -1.0749  -0.9290
 FKZ  H81  H  HCH3  0   0.216   5.1552   1.0717  -0.8633
 FKZ  H83  H  HCH3  0   0.215   5.1491   1.0216   0.8968
 FKZ  H82  H  HCH3  0   0.225   6.0168  -0.2097  -0.0156
 FKZ  H    H  HNH2  0   0.336  -5.0186   0.8893  -0.8733
 FKZ  H1   H  HNH2  0   0.344  -5.7917  -0.2028   0.0245

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
 FKZ  C5  C4   single  1.524  0.020  1.524
 FKZ  C5  C6   single  1.524  0.020  1.524
 FKZ  C4  C3   single  1.524  0.020  1.524
 FKZ  C7  C6   single  1.524  0.020  1.524
 FKZ  C7  C8   single  1.523  0.020  1.523
 FKZ  C1  N    single  1.457  0.020  1.457
 FKZ  C1  C2   single  1.521  0.020  1.521
 FKZ  C3  C2   single  1.523  0.020  1.523
 FKZ  C1  H12  single  0.970  0.020  1.090
 FKZ  C1  H11  single  0.970  0.020  1.090
 FKZ  C2  H22  single  0.970  0.020  1.090
 FKZ  C2  H21  single  0.970  0.020  1.090
 FKZ  C3  H31  single  0.970  0.020  1.090
 FKZ  C3  H32  single  0.970  0.020  1.090
 FKZ  C4  H41  single  0.970  0.020  1.090
 FKZ  C4  H42  single  0.970  0.020  1.090
 FKZ  C5  H52  single  0.970  0.020  1.090
 FKZ  C5  H51  single  0.970  0.020  1.090
 FKZ  C6  H62  single  0.970  0.020  1.090
 FKZ  C6  H61  single  0.970  0.020  1.090
 FKZ  C7  H72  single  0.970  0.020  1.090
 FKZ  C7  H71  single  0.970  0.020  1.090
 FKZ  C8  H81  single  0.970  0.020  1.090
 FKZ  C8  H83  single  0.970  0.020  1.090
 FKZ  C8  H82  single  0.970  0.020  1.090
 FKZ  N   H    single  0.860  0.020  1.020
 FKZ  N   H1   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
 FKZ  H11  C1  H12  106.17  3.000
 FKZ  H11  C1  N    108.24  3.000
 FKZ  H12  C1  N    113.42  3.000
 FKZ  H11  C1  C2   108.97  3.000
 FKZ  H12  C1  C2   108.79  3.000
 FKZ  N    C1  C2   111.06  3.000
 FKZ  H21  C2  H22  106.37  3.000
 FKZ  H21  C2  C3   109.83  3.000
 FKZ  H22  C2  C3   109.25  3.000
 FKZ  H21  C2  C1   109.10  3.000
 FKZ  H22  C2  C1   109.24  3.000
 FKZ  C3   C2  C1   112.84  3.000
 FKZ  H32  C3  H31  106.04  3.000
 FKZ  H32  C3  C4   109.26  3.000
 FKZ  H31  C3  C4   109.28  3.000
 FKZ  H32  C3  C2   109.45  3.000
 FKZ  H31  C3  C2   109.39  3.000
 FKZ  C4   C3  C2   113.18  3.000
 FKZ  H42  C4  H41  106.03  3.000
 FKZ  H42  C4  C5   109.37  3.000
 FKZ  H41  C4  C5   109.30  3.000
 FKZ  H42  C4  C3   109.36  3.000
 FKZ  H41  C4  C3   109.29  3.000
 FKZ  C5   C4  C3   113.24  3.000
 FKZ  H51  C5  H52  106.01  3.000
 FKZ  H51  C5  C6   109.34  3.000
 FKZ  H52  C5  C6   109.35  3.000
 FKZ  H51  C5  C4   109.32  3.000
 FKZ  H52  C5  C4   109.35  3.000
 FKZ  C6   C5  C4   113.21  3.000
 FKZ  H61  C6  H62  105.98  3.000
 FKZ  H61  C6  C7   109.25  3.000
 FKZ  H62  C6  C7   109.24  3.000
 FKZ  H61  C6  C5   109.36  3.000
 FKZ  H62  C6  C5   109.34  3.000
 FKZ  C7   C6  C5   113.40  3.000
 FKZ  H71  C7  H72  106.05  3.000
 FKZ  H71  C7  C8   109.65  3.000
 FKZ  H72  C7  C8   109.64  3.000
 FKZ  H71  C7  C6   109.27  3.000
 FKZ  H72  C7  C6   109.29  3.000
 FKZ  C8   C7  C6   112.72  3.000
 FKZ  H82  C8  H83  107.58  3.000
 FKZ  H82  C8  H81  107.62  3.000
 FKZ  H83  C8  H81  107.50  3.000
 FKZ  H82  C8  C7   111.78  3.000
 FKZ  H83  C8  C7   111.07  3.000
 FKZ  H81  C8  C7   111.09  3.000
 FKZ  H1   N   H    105.42  3.000
 FKZ  H1   N   C1   109.53  3.000
 FKZ  H    N   C1   108.97  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
 FKZ  Var_01  C4   C3  C2  C1  -179.67  30.0  1
 FKZ  Var_02  C5   C4  C3  C2  -179.58  30.0  1
 FKZ  Var_03  C6   C5  C4  C3  -179.91  30.0  1
 FKZ  Var_04  N    C1  C2  C3  -179.64  30.0  1
 FKZ  Var_05  C7   C6  C5  C4  -179.82  30.0  3
 FKZ  Var_06  C8   C7  C6  C5  -179.94  30.0  1
 FKZ  Var_07  H    N   C1  C2    67.20  30.0  3
 FKZ  Var_08  H81  C8  C7  C6   -60.45  30.0  3

