# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 10:14:26 2020
#   Inital geometry file: a 31 line input string
#   Ligand name: prop-2-yn-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC#C
#
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
 RRA  RRA  'prop-2-yn-1-amine        '  ligand  9  4  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RRA
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
 RRA  N03   N  NH2   0  -0.795  -1.5013   0.5303   0.1296
 RRA  C37   C  CH2   0  -0.435  -0.5859  -0.5890  -0.0437
 RRA  C38   C  CSP   0   0.234   0.8058  -0.1450   0.0180
 RRA  C39   C  CSP1  0  -0.500   1.9491   0.2246   0.0605
 RRA  HN03  H  HNH2  0   0.350  -1.4611   1.1223  -0.6901
 RRA  HN0A  H  HNH2  0   0.359  -2.4454   0.1671   0.1598
 RRA  H37   H  HCH2  0   0.265  -0.7538  -1.3052   0.7640
 RRA  H37A  H  HCH2  0   0.242  -0.7254  -1.1474  -0.9783
 RRA  H39   H  H     0   0.280   2.9627   0.5516   0.1020

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
 RRA  N03  C37   single  1.456  0.020  1.456
 RRA  C37  C38   single  1.462  0.020  1.462
 RRA  C38  C39   triple  1.202  0.020  1.202
 RRA  N03  HN03  single  0.868  0.020  1.013
 RRA  N03  HN0A  single  0.868  0.020  1.013
 RRA  C37  H37   single  0.939  0.020  1.096
 RRA  C37  H37A  single  0.939  0.020  1.096
 RRA  C39  H39   single  0.913  0.020  1.066

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
 RRA  HN0A  N03  HN03  105.74  3.000
 RRA  HN0A  N03  C37   108.30  3.000
 RRA  HN03  N03  C37   109.16  3.000
 RRA  H37A  C37  H37   106.05  3.000
 RRA  H37A  C37  C38   108.14  3.000
 RRA  H37   C37  C38   108.32  3.000
 RRA  H37A  C37  N03   114.36  3.000
 RRA  H37   C37  N03   108.62  3.000
 RRA  C38   C37  N03   111.09  3.000
 RRA  C39   C38  C37   180.00  3.000
 RRA  H39   C39  C38   180.00  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
 RRA  Var_01  HN03  N03  C37  C38   70.14  30.0  3
 RRA  Var_02  H37   C37  C38  C39  171.62  30.0  2

