# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:48:33 2020
#   Inital geometry file: a 39 line input string
#   Ligand name: 3-(aminooxy)propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCON
#
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
 XAP  XAP  3-(aminooxy)propan-1-amine  ligand  16  6  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XAP
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
 XAP  N1    N  NH2   0  -0.798  -0.3689  -2.6084   0.6818
 XAP  C1    C  CH2   0  -0.277  -0.9034  -1.8833  -0.4617
 XAP  C2    C  CH2   0  -0.483  -1.0663  -0.4063  -0.1324
 XAP  C3    C  CH2   0  -0.107  -1.6392   0.3684  -1.3033
 XAP  O1    O  O2    0  -0.434  -1.7274   1.7257  -0.9283
 XAP  N2    N  NH2   0  -0.544  -2.2674   2.4807  -1.9894
 XAP  HN11  H  HNH2  0   0.338   0.5781  -2.2961   0.8596
 XAP  HN12  H  HNH2  0   0.346  -0.2898  -3.5900   0.4486
 XAP  H11   H  HCH2  0   0.216  -1.8807  -2.3078  -0.7078
 XAP  H12   H  HCH2  0   0.191  -0.2887  -1.9819  -1.3681
 XAP  H21   H  HCH2  0   0.225  -1.7180  -0.3035   0.7398
 XAP  H22   H  HCH2  0   0.224  -0.0921   0.0136   0.1395
 XAP  H31   H  HCH2  0   0.189  -0.9955   0.2515  -2.1851
 XAP  H32   H  HCH2  0   0.191  -2.6282  -0.0270  -1.5704
 XAP  HN21  H  HNH2  0   0.361  -1.5800   3.2052  -2.1715
 XAP  HN22  H  HNH2  0   0.361  -3.0668   2.9602  -1.5882

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
 XAP  N1  C1    single  1.456  0.020  1.456
 XAP  N1  HN11  single  0.890  0.020  1.040
 XAP  N1  HN12  single  0.890  0.020  1.040
 XAP  C1  C2    single  1.522  0.020  1.522
 XAP  C1  H11   single  0.970  0.020  1.090
 XAP  C1  H12   single  0.970  0.020  1.090
 XAP  C2  C3    single  1.516  0.020  1.516
 XAP  C2  H21   single  0.970  0.020  1.090
 XAP  C2  H22   single  0.970  0.020  1.090
 XAP  C3  O1    single  1.411  0.020  1.411
 XAP  C3  H31   single  0.970  0.020  1.090
 XAP  C3  H32   single  0.970  0.020  1.090
 XAP  O1  N2    single  1.410  0.020  1.410
 XAP  N2  HN21  single  0.890  0.020  1.040
 XAP  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
 XAP  HN12  N1  HN11  105.46  3.000
 XAP  HN12  N1  C1    109.32  3.000
 XAP  HN11  N1  C1    109.12  3.000
 XAP  H12   C1  H11   106.21  3.000
 XAP  H12   C1  C2    108.98  3.000
 XAP  H11   C1  C2    109.25  3.000
 XAP  H12   C1  N1    113.42  3.000
 XAP  H11   C1  N1    108.15  3.000
 XAP  C2    C1  N1    110.65  3.000
 XAP  H22   C2  H21   107.22  3.000
 XAP  H22   C2  C3    109.38  3.000
 XAP  H21   C2  C3    110.04  3.000
 XAP  H22   C2  C1    109.30  3.000
 XAP  H21   C2  C1    109.13  3.000
 XAP  C3    C2  C1    111.66  3.000
 XAP  H32   C3  H31   107.12  3.000
 XAP  H32   C3  O1    110.78  3.000
 XAP  H31   C3  O1    110.64  3.000
 XAP  H32   C3  C2    110.13  3.000
 XAP  H31   C3  C2    110.14  3.000
 XAP  O1    C3  C2    108.05  3.000
 XAP  N2    O1  C3    109.82  3.000
 XAP  HN22  N2  HN21  105.49  3.000
 XAP  HN22  N2  O1    104.90  3.000
 XAP  HN21  N2  O1    104.95  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
 XAP  Var_01  C3    C2  C1  N1  -179.26  30.0  3
 XAP  Var_02  O1    C3  C2  C1  -178.61  30.0  3
 XAP  Var_03  HN11  N1  C1  C2   -66.49  30.0  3
 XAP  Var_04  HN21  N2  O1  C3  -124.06  30.0  3

