# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 03:26:09 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: hexane-1,6-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCCCN
#
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
 16D  16D  'hexane-1,6-diamine       '  ligand  24  8  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16D
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
 16D  N1    N  NH2   0  -0.801  -0.2545   0.0071   4.3818
 16D  C1    C  CH2   0  -0.272   0.5433  -0.0062   3.1631
 16D  C2    C  CH2   0  -0.425  -0.3453  -0.0046   1.9285
 16D  C3    C  CH2   0  -0.416   0.4486  -0.0042   0.6288
 16D  C4    C  CH2   0  -0.416  -0.4360  -0.0085  -0.6121
 16D  C5    C  CH2   0  -0.425   0.3573   0.0149  -1.9121
 16D  C6    C  CH2   0  -0.272  -0.5321   0.0033  -3.1460
 16D  N2    N  NH2   0  -0.801   0.2640   0.0399  -4.3655
 16D  HN11  H  HNH2  0   0.344   0.3570  -0.0307   5.1873
 16D  HN12  H  HNH2  0   0.336  -0.7364   0.8955   4.4507
 16D  H11   H  HCH2  0   0.210   1.1515  -0.9153   3.1618
 16D  H12   H  HCH2  0   0.186   1.2490   0.8348   3.0927
 16D  H21   H  HCH2  0   0.209  -0.9971   0.8765   1.9540
 16D  H22   H  HCH2  0   0.211  -1.0055  -0.8776   1.9614
 16D  H31   H  HCH2  0   0.209   1.1107  -0.8770   0.6044
 16D  H32   H  HCH2  0   0.209   1.1041   0.8734   0.6017
 16D  H41   H  HCH2  0   0.209  -1.1079   0.8564  -0.5787
 16D  H42   H  HCH2  0   0.209  -1.0814  -0.8940  -0.5938
 16D  H51   H  HCH2  0   0.211   1.0341  -0.8448  -1.9507
 16D  H52   H  HCH2  0   0.209   0.9918   0.9088  -1.9324
 16D  H61   H  HCH2  0   0.186  -1.2542   0.8296  -3.0699
 16D  H62   H  HCH2  0   0.210  -1.1224  -0.9175  -3.1500
 16D  HN21  H  HNH2  0   0.344  -0.3479  -0.0043  -5.1703
 16D  HN22  H  HNH2  0   0.336   0.7282   0.9383  -4.4288

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
 16D  N1  C1    single  1.457  0.020  1.457
 16D  N1  HN11  single  0.890  0.020  1.040
 16D  N1  HN12  single  0.890  0.020  1.040
 16D  C1  C2    single  1.521  0.020  1.521
 16D  C1  H11   single  0.970  0.020  1.090
 16D  C1  H12   single  0.970  0.020  1.090
 16D  C2  C3    single  1.523  0.020  1.523
 16D  C2  H21   single  0.970  0.020  1.090
 16D  C2  H22   single  0.970  0.020  1.090
 16D  C3  C4    single  1.524  0.020  1.524
 16D  C3  H31   single  0.970  0.020  1.090
 16D  C3  H32   single  0.970  0.020  1.090
 16D  C4  C5    single  1.523  0.020  1.523
 16D  C4  H41   single  0.970  0.020  1.090
 16D  C4  H42   single  0.970  0.020  1.090
 16D  C5  C6    single  1.521  0.020  1.521
 16D  C5  H51   single  0.970  0.020  1.090
 16D  C5  H52   single  0.970  0.020  1.090
 16D  C6  N2    single  1.457  0.020  1.457
 16D  C6  H61   single  0.970  0.020  1.090
 16D  C6  H62   single  0.970  0.020  1.090
 16D  N2  HN21  single  0.890  0.020  1.040
 16D  N2  HN22  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
 16D  HN12  N1  HN11  105.43  3.000
 16D  HN12  N1  C1    108.99  3.000
 16D  HN11  N1  C1    109.55  3.000
 16D  H12   C1  H11   106.18  3.000
 16D  H12   C1  C2    108.79  3.000
 16D  H11   C1  C2    108.95  3.000
 16D  H12   C1  N1    113.45  3.000
 16D  H11   C1  N1    108.24  3.000
 16D  C2    C1  N1    111.04  3.000
 16D  H22   C2  H21   106.36  3.000
 16D  H22   C2  C3    109.89  3.000
 16D  H21   C2  C3    109.24  3.000
 16D  H22   C2  C1    109.09  3.000
 16D  H21   C2  C1    109.22  3.000
 16D  C3    C2  C1    112.83  3.000
 16D  H32   C3  H31   106.02  3.000
 16D  H32   C3  C4    109.23  3.000
 16D  H31   C3  C4    109.29  3.000
 16D  H32   C3  C2    109.46  3.000
 16D  H31   C3  C2    109.50  3.000
 16D  C4    C3  C2    113.09  3.000
 16D  H42   C4  H41   106.03  3.000
 16D  H42   C4  C5    109.48  3.000
 16D  H41   C4  C5    109.47  3.000
 16D  H42   C4  C3    109.30  3.000
 16D  H41   C4  C3    109.20  3.000
 16D  C5    C4  C3    113.11  3.000
 16D  H52   C5  H51   106.37  3.000
 16D  H52   C5  C6    109.24  3.000
 16D  H51   C5  C6    109.08  3.000
 16D  H52   C5  C4    109.25  3.000
 16D  H51   C5  C4    109.88  3.000
 16D  C6    C5  C4    112.81  3.000
 16D  H62   C6  H61   106.16  3.000
 16D  H62   C6  N2    108.24  3.000
 16D  H61   C6  N2    113.44  3.000
 16D  H62   C6  C5    108.96  3.000
 16D  H61   C6  C5    108.78  3.000
 16D  N2    C6  C5    111.06  3.000
 16D  HN22  N2  HN21  105.43  3.000
 16D  HN22  N2  C6    108.96  3.000
 16D  HN21  N2  C6    109.52  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
 16D  Var_01  C3    C2  C1  N1  179.43  30.0  3
 16D  Var_02  C4    C3  C2  C1  179.76  30.0  3
 16D  Var_03  C5    C4  C3  C2  179.06  30.0  3
 16D  Var_04  C6    C5  C4  C3  179.71  30.0  3
 16D  Var_05  N2    C6  C5  C4  179.43  30.0  3
 16D  Var_06  HN11  N1  C1  C2  177.80  30.0  3
 16D  Var_07  HN21  N2  C6  C5  177.85  30.0  3

