# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 20:24:10 2022
#   Inital geometry file: a 53 line input string
#   Ligand name: (4-azanylbutylamino)methanediol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNC(O)O
#
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
 N2H  N2H  (4-azanylbutylamino)methanediol  ligand  23  9  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_N2H
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
 N2H  C4   C  CH2   0  -0.444  -1.0123   0.4585  -0.2195
 N2H  C5   C  CH2   0  -0.428  -2.2752  -0.2770   0.2079
 N2H  C6   C  CH2   0  -0.270  -3.5442   0.4056  -0.2789
 N2H  O8   O  OH1   0  -0.673   2.9976  -1.3199  -0.0382
 N2H  C1   C  CH1   0   0.379   2.6691  -0.0050   0.3339
 N2H  O9   O  OH1   0  -0.670   3.6475   0.8968  -0.0809
 N2H  N2   N  NH1   0  -0.631   1.4347   0.4918  -0.1752
 N2H  C3   C  CH2   0  -0.254   0.2548  -0.2474   0.2370
 N2H  N7   N  NH2   0  -0.801  -4.7283  -0.3308   0.1406
 N2H  H1   H  HCH2  0   0.215  -0.9998   0.5515  -1.3113
 N2H  H2   H  HCH2  0   0.217  -1.0188   1.4777   0.1775
 N2H  H3   H  HCH2  0   0.214  -2.2562  -1.3039  -0.1697
 N2H  H4   H  HCH2  0   0.212  -2.3012  -0.3504   1.3010
 N2H  H5   H  HCH2  0   0.187  -3.5371   1.4530   0.0577
 N2H  H6   H  HCH2  0   0.211  -3.5335   0.4382  -1.3720
 N2H  H7   H  HOH1  0   0.441   3.0122  -1.3803  -1.0020
 N2H  H8   H  HOH1  0   0.454   4.5001   0.5983   0.2534
 N2H  H9   H  HNH1  0   0.345   1.4684   0.5719  -1.1867
 N2H  H11  H  HCH2  0   0.219   0.2592  -0.3110   1.3298
 N2H  H12  H  HCH2  0   0.198   0.2442  -1.2824  -0.1311
 N2H  H13  H  HNH2  0   0.336  -4.8250  -0.2598   1.1464
 N2H  H14  H  HNH2  0   0.345  -5.5538   0.1122  -0.2419
 N2H  H16  H  HCH1  0   0.198   2.5941  -0.0549   1.4274

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
 N2H  O8  C1   single  1.405  0.020  1.405
 N2H  N7  C6   single  1.456  0.020  1.456
 N2H  C5  C6   single  1.521  0.020  1.521
 N2H  C5  C4   single  1.523  0.020  1.523
 N2H  C3  C4   single  1.521  0.020  1.521
 N2H  C3  N2   single  1.452  0.020  1.452
 N2H  C1  N2   single  1.425  0.020  1.425
 N2H  C1  O9   single  1.394  0.020  1.394
 N2H  C4  H1   single  0.970  0.020  1.090
 N2H  C4  H2   single  0.970  0.020  1.090
 N2H  C5  H3   single  0.970  0.020  1.090
 N2H  C5  H4   single  0.970  0.020  1.090
 N2H  C6  H5   single  0.970  0.020  1.090
 N2H  C6  H6   single  0.970  0.020  1.090
 N2H  O8  H7   single  0.850  0.020  0.980
 N2H  O9  H8   single  0.850  0.020  0.980
 N2H  N2  H9   single  0.890  0.020  1.040
 N2H  C3  H11  single  0.970  0.020  1.090
 N2H  C3  H12  single  0.970  0.020  1.090
 N2H  N7  H13  single  0.890  0.020  1.040
 N2H  N7  H14  single  0.890  0.020  1.040
 N2H  C1  H16  single  0.970  0.020  1.090

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
 N2H  H2   C4  H1   106.41  3.000
 N2H  H2   C4  C3   109.18  3.000
 N2H  H1   C4  C3   109.21  3.000
 N2H  H2   C4  C5   110.08  3.000
 N2H  H1   C4  C5   109.28  3.000
 N2H  C3   C4  C5   112.50  3.000
 N2H  H4   C5  H3   106.36  3.000
 N2H  H4   C5  C6   109.24  3.000
 N2H  H3   C5  C6   108.98  3.000
 N2H  H4   C5  C4   109.39  3.000
 N2H  H3   C5  C4   110.00  3.000
 N2H  C6   C5  C4   112.67  3.000
 N2H  H6   C6  H5   106.10  3.000
 N2H  H6   C6  N7   108.11  3.000
 N2H  H5   C6  N7   113.49  3.000
 N2H  H6   C6  C5   108.98  3.000
 N2H  H5   C6  C5   108.91  3.000
 N2H  N7   C6  C5   111.06  3.000
 N2H  H7   O8  C1   109.04  3.000
 N2H  H16  C1  N2   108.23  3.000
 N2H  H16  C1  O9   111.96  3.000
 N2H  N2   C1  O9   106.04  3.000
 N2H  H16  C1  O8   103.73  3.000
 N2H  O9   C1  O8   111.25  3.000
 N2H  N2   C1  O8   115.73  3.000
 N2H  H8   O9  C1   108.51  3.000
 N2H  H9   N2  C3   110.48  3.000
 N2H  H9   N2  C1   110.78  3.000
 N2H  C3   N2  C1   115.16  3.000
 N2H  H12  C3  H11  106.25  3.000
 N2H  H12  C3  N2   113.10  3.000
 N2H  H11  C3  N2   108.04  3.000
 N2H  H12  C3  C4   109.19  3.000
 N2H  H11  C3  C4   109.27  3.000
 N2H  N2   C3  C4   110.83  3.000
 N2H  H14  N7  H13  105.48  3.000
 N2H  H14  N7  C6   109.46  3.000
 N2H  H13  N7  C6   109.16  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
 N2H  Var_01  N7   C6  C5  C4   179.60  30.0  3
 N2H  Var_02  C1   N2  C3  C4   173.17  30.0  3
 N2H  Var_03  N2   C3  C4  C5  -179.32  30.0  1
 N2H  Var_04  C3   C4  C5  C6  -178.45  30.0  3
 N2H  Var_05  C3   N2  C1  O8    60.97  30.0  3
 N2H  Var_06  H13  N7  C6  C5    68.39  30.0  3

