# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 10:31:47 2020
#   Inital geometry file: a 33 line input string
#   Ligand name: propan-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCN
#
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
 3CN  3CN  'propan-1-amine           '  ligand  13  4  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CN
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
 3CN  CA    C  CH3   0  -0.666   1.9316  -0.0890  -0.0474
 3CN  CB    C  CH2   0  -0.429   0.5496   0.5475  -0.0034
 3CN  CC    C  CH2   0  -0.267  -0.5656  -0.4858  -0.0399
 3CN  ND    N  NH2   0  -0.801  -1.8748   0.1505   0.0029
 3CN  HA1   H  HCH3  0   0.216   2.0810  -0.7684   0.7943
 3CN  HA2   H  HCH3  0   0.217   2.0723  -0.6662  -0.9633
 3CN  HA3   H  HCH3  0   0.229   2.7196   0.6632  -0.0074
 3CN  HB1   H  HCH2  0   0.214   0.4438   1.1546   0.8998
 3CN  HB2   H  HCH2  0   0.212   0.4354   1.2323  -0.8499
 3CN  HC1   H  HCH2  0   0.185  -0.4215  -1.1327  -0.9184
 3CN  HC2   H  HCH2  0   0.210  -0.4736  -1.1374   0.8335
 3CN  HND1  H  HNH2  0   0.336  -2.0303   0.6490  -0.8650
 3CN  HND2  H  HNH2  0   0.344  -2.5951  -0.5595   0.0389

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
 3CN  CA  CB    single  1.522  0.020  1.522
 3CN  CA  HA1   single  0.970  0.020  1.090
 3CN  CA  HA2   single  0.970  0.020  1.090
 3CN  CA  HA3   single  0.970  0.020  1.090
 3CN  CB  CC    single  1.521  0.020  1.521
 3CN  CB  HB1   single  0.970  0.020  1.090
 3CN  CB  HB2   single  0.970  0.020  1.090
 3CN  CC  ND    single  1.456  0.020  1.456
 3CN  CC  HC1   single  0.970  0.020  1.090
 3CN  CC  HC2   single  0.970  0.020  1.090
 3CN  ND  HND1  single  0.890  0.020  1.040
 3CN  ND  HND2  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
 3CN  HA3   CA  HA2   107.61  3.000
 3CN  HA3   CA  HA1   107.59  3.000
 3CN  HA2   CA  HA1   107.46  3.000
 3CN  HA3   CA  CB    111.51  3.000
 3CN  HA2   CA  CB    111.24  3.000
 3CN  HA1   CA  CB    111.23  3.000
 3CN  HB2   CB  HB1   106.34  3.000
 3CN  HB2   CB  CC    109.26  3.000
 3CN  HB1   CB  CC    109.03  3.000
 3CN  HB2   CB  CA    109.51  3.000
 3CN  HB1   CB  CA    110.11  3.000
 3CN  CC    CB  CA    112.40  3.000
 3CN  HC2   CC  HC1   106.04  3.000
 3CN  HC2   CC  ND    108.21  3.000
 3CN  HC1   CC  ND    113.46  3.000
 3CN  HC2   CC  CB    108.90  3.000
 3CN  HC1   CC  CB    108.82  3.000
 3CN  ND    CC  CB    111.20  3.000
 3CN  HND2  ND  HND1  105.46  3.000
 3CN  HND2  ND  CC    109.54  3.000
 3CN  HND1  ND  CC    109.14  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
 3CN  Var_01  ND    CC  CB  CA  -179.98  30.0  3
 3CN  Var_02  HND1  ND  CC  CB    68.70  30.0  3
 3CN  Var_03  HA1   CA  CB  CC   -59.15  30.0  3

