# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 12 08:49:44 2020
#   Inital geometry file: a 47 line input string
#   Ligand name: 4-hydrazinylbutan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCNN
#
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
 01H  01H  4-hydrazinylbutan-1-amine  ligand  20  7  .  2021-07-27  2021-07-27  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_01H
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
 01H  N1    N  NH2   0  -0.801   3.7168  -0.3705   0.0105
 01H  C2    C  CH2   0  -0.270   2.5241   0.4626  -0.0578
 01H  C3    C  CH2   0  -0.429   1.2626  -0.3841   0.0130
 01H  C4    C  CH2   0  -0.451  -0.0076   0.4537  -0.0509
 01H  C5    C  CH2   0  -0.250  -1.2669  -0.3963  -0.0015
 01H  N6    N  NH1   0  -0.507  -2.4513   0.4425  -0.0719
 01H  N7    N  NH2   0  -0.680  -3.6248  -0.3939   0.0593
 01H  HN11  H  HNH2  0   0.345   4.5401   0.2129  -0.0683
 01H  HN12  H  HNH2  0   0.337   3.7727  -0.7925   0.9297
 01H  H21A  H  HCH2  0   0.187   2.4805   1.2302   0.7289
 01H  H22A  H  HCH2  0   0.211   2.5374   1.0019  -1.0093
 01H  H31   H  HCH2  0   0.214   1.2727  -1.1098  -0.8062
 01H  H32   H  HCH2  0   0.213   1.2696  -0.9655   0.9421
 01H  H41   H  HCH2  0   0.216  -0.0162   1.1649   0.7827
 01H  H42   H  HCH2  0   0.218  -0.0117   1.0512  -0.9679
 01H  H51   H  HCH2  0   0.213  -1.2760  -1.0745  -0.8616
 01H  H52   H  HCH2  0   0.189  -1.2591  -1.0319   0.8968
 01H  HN6   H  HNH1  0   0.345  -2.4518   1.0157   0.7650
 01H  HN7   H  HNH2  0   0.353  -4.4034   0.2523   0.1328
 01H  H2    H  HNH2  0   0.348  -3.7537  -0.8081  -0.8590

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
 01H  N1  C2    single  1.456  0.020  1.456
 01H  N1  HN11  single  0.890  0.020  1.040
 01H  N1  HN12  single  0.890  0.020  1.040
 01H  C2  C3    single  1.521  0.020  1.521
 01H  C2  H21A  single  0.970  0.020  1.090
 01H  C2  H22A  single  0.970  0.020  1.090
 01H  C3  C4    single  1.523  0.020  1.523
 01H  C3  H31   single  0.970  0.020  1.090
 01H  C3  H32   single  0.970  0.020  1.090
 01H  C4  C5    single  1.520  0.020  1.520
 01H  C4  H41   single  0.970  0.020  1.090
 01H  C4  H42   single  0.970  0.020  1.090
 01H  C5  N6    single  1.453  0.020  1.453
 01H  C5  H51   single  0.970  0.020  1.090
 01H  C5  H52   single  0.970  0.020  1.090
 01H  N6  N7    single  1.447  0.020  1.447
 01H  N6  HN6   single  0.890  0.020  1.040
 01H  N7  HN7   single  0.890  0.020  1.040
 01H  N7  H2    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
 01H  HN12  N1  HN11  105.42  3.000
 01H  HN12  N1  C2    109.03  3.000
 01H  HN11  N1  C2    109.44  3.000
 01H  H22A  C2  H21A  106.17  3.000
 01H  H22A  C2  C3    108.97  3.000
 01H  H21A  C2  C3    108.80  3.000
 01H  H22A  C2  N1    108.23  3.000
 01H  H21A  C2  N1    113.46  3.000
 01H  C3    C2  N1    111.02  3.000
 01H  H32   C3  H31   106.42  3.000
 01H  H32   C3  C4    109.43  3.000
 01H  H31   C3  C4    109.94  3.000
 01H  H32   C3  C2    109.24  3.000
 01H  H31   C3  C2    109.06  3.000
 01H  C4    C3  C2    112.56  3.000
 01H  H42   C4  H41   106.44  3.000
 01H  H42   C4  C5    109.23  3.000
 01H  H41   C4  C5    109.37  3.000
 01H  H42   C4  C3    109.79  3.000
 01H  H41   C4  C3    109.37  3.000
 01H  C5    C4  C3    112.46  3.000
 01H  H52   C5  H51   106.47  3.000
 01H  H52   C5  N6    112.26  3.000
 01H  H51   C5  N6    108.22  3.000
 01H  H52   C5  C4    110.10  3.000
 01H  H51   C5  C4    109.12  3.000
 01H  N6    C5  C4    110.54  3.000
 01H  HN6   N6  N7    104.57  3.000
 01H  HN6   N6  C5    106.66  3.000
 01H  N7    N6  C5    108.84  3.000
 01H  H2    N7  HN7   103.17  3.000
 01H  H2    N7  N6    104.87  3.000
 01H  HN7   N7  N6    105.12  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
 01H  Var_01  C4    C3  C2  N1   179.81  30.0  3
 01H  Var_02  C5    C4  C3  C2   179.12  30.0  3
 01H  Var_03  N6    C5  C4  C3  -179.71  30.0  3
 01H  Var_04  N7    N6  C5  C4  -176.58  30.0  3
 01H  Var_05  HN11  N1  C2  C3   178.20  30.0  3
 01H  Var_06  HN7   N7  N6  C5   172.36  30.0  2

