# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:35:48 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 3-(N''-hydroxycarbamimidamido)propan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N\C(NCCC[NH3+])=N/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
 AHI  AHI  3-(N''-hydroxycarbamimidamido)propan-1-aminium  ligand  22  9  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AHI
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
 AHI  N10   N  NH2   0  -0.836   1.9434   1.2759  -0.5529
 AHI  C09   C  C     0   0.590   1.6871  -0.0020  -0.1581
 AHI  NP1   N  N     0  -0.304   2.5698  -0.8413   0.2563
 AHI  N08   N  NH1   0  -0.648   0.3971  -0.4713  -0.3115
 AHI  C07   C  CH2   0  -0.281  -0.7342   0.3685   0.0430
 AHI  C06   C  CH2   0  -0.481  -2.0203  -0.4277  -0.1140
 AHI  C03   C  CH2   0  -0.304  -3.2229   0.4464   0.1746
 AHI  N02   N  NT3   1  -0.776  -4.4848  -0.3253   0.0407
 AHI  O16   O  OH1   0  -0.604   3.8501  -0.2714   0.2094
 AHI  H101  H  HNH2  0   0.394   2.7868   1.6931  -0.1965
 AHI  H102  H  HNH2  0   0.399   1.1757   1.9198  -0.6293
 AHI  H08   H  HNH1  0   0.375   0.3183  -1.4109   0.0527
 AHI  H071  H  HCH2  0   0.235  -0.6643   0.7601   1.0655
 AHI  H072  H  HCH2  0   0.239  -0.7779   1.2287  -0.6297
 AHI  H061  H  HCH2  0   0.264  -2.0788  -0.8230  -1.1310
 AHI  H062  H  HCH2  0   0.261  -2.0097  -1.2808   0.5711
 AHI  H031  H  HCH2  0   0.296  -3.2038   0.8422   1.1877
 AHI  H032  H  HCH2  0   0.296  -3.2905   1.2794  -0.5219
 AHI  H021  H  HNT3  0   0.470  -4.5843  -0.7365  -0.8871
 AHI  H022  H  HNT3  0   0.471  -4.5413  -1.0872   0.7160
 AHI  H023  H  HNT3  0   0.480  -5.3008   0.2671   0.1924
 AHI  H16   H  HOH1  0   0.464   4.3940  -0.9189   0.6653

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
 AHI  N10  C09   single  1.362  0.020  1.362
 AHI  N10  H101  single  0.890  0.020  1.040
 AHI  N10  H102  single  0.890  0.020  1.040
 AHI  C09  NP1   double  1.287  0.020  1.287
 AHI  C09  N08   single  1.381  0.020  1.381
 AHI  NP1  O16   single  1.402  0.020  1.402
 AHI  N08  C07   single  1.453  0.020  1.453
 AHI  N08  H08   single  0.890  0.020  1.040
 AHI  C07  C06   single  1.521  0.020  1.521
 AHI  C07  H071  single  0.970  0.020  1.090
 AHI  C07  H072  single  0.970  0.020  1.090
 AHI  C06  C03   single  1.514  0.020  1.514
 AHI  C06  H061  single  0.970  0.020  1.090
 AHI  C06  H062  single  0.970  0.020  1.090
 AHI  C03  N02   single  1.485  0.020  1.485
 AHI  C03  H031  single  0.970  0.020  1.090
 AHI  C03  H032  single  0.970  0.020  1.090
 AHI  N02  H021  single  0.890  0.020  1.040
 AHI  N02  H022  single  0.890  0.020  1.040
 AHI  N02  H023  single  0.890  0.020  1.040
 AHI  O16  H16   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
 AHI  H102  N10  H101  113.68  3.000
 AHI  H102  N10  C09   118.66  3.000
 AHI  H101  N10  C09   116.37  3.000
 AHI  N08   C09  NP1   117.06  3.000
 AHI  N08   C09  N10   117.54  3.000
 AHI  NP1   C09  N10   125.20  3.000
 AHI  O16   NP1  C09   110.52  3.000
 AHI  H08   N08  C07   112.88  3.000
 AHI  H08   N08  C09   110.40  3.000
 AHI  C07   N08  C09   120.25  3.000
 AHI  H072  C07  H071  107.18  3.000
 AHI  H072  C07  C06   108.35  3.000
 AHI  H071  C07  C06   109.69  3.000
 AHI  H072  C07  N08   109.63  3.000
 AHI  H071  C07  N08   112.58  3.000
 AHI  C06   C07  N08   109.31  3.000
 AHI  H062  C06  H061  107.53  3.000
 AHI  H062  C06  C03   109.78  3.000
 AHI  H061  C06  C03   110.10  3.000
 AHI  H062  C06  C07   109.60  3.000
 AHI  H061  C06  C07   109.31  3.000
 AHI  C03   C06  C07   110.47  3.000
 AHI  H032  C03  H031  108.59  3.000
 AHI  H032  C03  N02   106.70  3.000
 AHI  H031  C03  N02   106.73  3.000
 AHI  H032  C03  C06   111.67  3.000
 AHI  H031  C03  C06   111.93  3.000
 AHI  N02   C03  C06   110.95  3.000
 AHI  H023  N02  H022  106.94  3.000
 AHI  H023  N02  H021  106.95  3.000
 AHI  H022  N02  H021  107.21  3.000
 AHI  H023  N02  C03   111.38  3.000
 AHI  H022  N02  C03   112.06  3.000
 AHI  H021  N02  C03   111.99  3.000
 AHI  H16   O16  NP1   103.13  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
 AHI  CONST_01  O16   NP1  C09  N10     0.00   0.0  0
 AHI  CONST_04  O16   NP1  C09  N08   180.00   0.0  0
 AHI  CONST_05  H08   N08  C09  N10   180.00   0.0  0
 AHI  Var_01    C06   C07  N08  C09  -175.38  30.0  3
 AHI  Var_02    C03   C06  C07  N08  -176.84  30.0  3
 AHI  Var_03    N02   C03  C06  C07  -179.30  30.0  3
 AHI  Var_04    H021  N02  C03  C06   -57.71  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 AHI  plan-1  N10   0.020
 AHI  plan-1  C09   0.020
 AHI  plan-1  NP1   0.020
 AHI  plan-1  N08   0.020
 AHI  plan-1  C07   0.020
 AHI  plan-1  O16   0.020
 AHI  plan-1  H101  0.020
 AHI  plan-1  H102  0.020
 AHI  plan-1  H08   0.020

