# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:55:53 2020
#   Inital geometry file: a 61 line input string
#   Ligand name: 3-phenylpropan-1-aminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCCc1ccccc1
#
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
 PRA  PRA  '3-phenylpropan-1-aminium '  ligand  24  10  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PRA
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
 PRA  C1   C  CH2   0  -0.305  -3.1985  -0.0034  -0.3526
 PRA  C2   C  CH2   0  -0.446  -1.7820  -0.0025   0.1851
 PRA  C3   C  CH2   0  -0.516  -0.7732  -0.0123  -0.9631
 PRA  C1'  C  CR6   0   0.134   0.6455  -0.0065  -0.4656
 PRA  C2'  C  CR16  0  -0.309   1.3128  -1.2008  -0.2030
 PRA  C3'  C  CR16  0  -0.239   2.6129  -1.1979   0.2847
 PRA  C4'  C  CR16  0  -0.272   3.2668   0.0049   0.5192
 PRA  C5'  C  CR16  0  -0.239   2.6111   1.2019   0.2615
 PRA  C6'  C  CR16  0  -0.309   1.3111   1.1936  -0.2264
 PRA  N    N  NT3   1  -0.777  -4.1932   0.0121   0.7513
 PRA  H11  H  HCH2  0   0.293  -3.4029  -0.8922  -0.9461
 PRA  H12  H  HCH2  0   0.293  -3.3956   0.8742  -0.9650
 PRA  H21  H  HCH2  0   0.257  -1.6242   0.8811   0.8097
 PRA  H22  H  HCH2  0   0.257  -1.6266  -0.8774   0.8226
 PRA  H31  H  HCH2  0   0.253  -0.9428  -0.8943  -1.5859
 PRA  H32  H  HCH2  0   0.253  -0.9439   0.8579  -1.6020
 PRA  H2'  H  HCR6  0   0.247   0.8131  -2.1445  -0.3889
 PRA  H3'  H  HCR6  0   0.254   3.1168  -2.1364   0.4776
 PRA  H4'  H  HCR6  0   0.254   4.2815   0.0093   0.8961
 PRA  H5'  H  HCR6  0   0.254   3.1135   2.1446   0.4369
 PRA  H6'  H  HCR6  0   0.247   0.8101   2.1329  -0.4304
 PRA  HN1  H  HNT3  0   0.478  -5.1482   0.0017   0.3949
 PRA  HN2  H  HNT3  0   0.469  -4.1028   0.8438   1.3343
 PRA  HN3  H  HNT3  0   0.469  -4.0962  -0.7975   1.3634

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
 PRA  C1   C2   single    1.515  0.020  1.515
 PRA  C1   N    single    1.486  0.020  1.486
 PRA  C1   H11  single    0.970  0.020  1.090
 PRA  C1   H12  single    0.970  0.020  1.090
 PRA  C2   C3   single    1.528  0.020  1.528
 PRA  C2   H21  single    0.970  0.020  1.090
 PRA  C2   H22  single    0.970  0.020  1.090
 PRA  C3   C1'  single    1.503  0.020  1.503
 PRA  C3   H31  single    0.970  0.020  1.090
 PRA  C3   H32  single    0.970  0.020  1.090
 PRA  C1'  C2'  aromatic  1.393  0.020  1.393
 PRA  C1'  C6'  aromatic  1.393  0.020  1.393
 PRA  C2'  C3'  aromatic  1.389  0.020  1.389
 PRA  C2'  H2'  single    0.930  0.020  1.080
 PRA  C3'  C4'  aromatic  1.389  0.020  1.389
 PRA  C3'  H3'  single    0.930  0.020  1.080
 PRA  C4'  C5'  aromatic  1.389  0.020  1.389
 PRA  C4'  H4'  single    0.930  0.020  1.080
 PRA  C5'  C6'  aromatic  1.389  0.020  1.389
 PRA  C5'  H5'  single    0.930  0.020  1.080
 PRA  C6'  H6'  single    0.930  0.020  1.080
 PRA  N    HN1  single    0.890  0.020  1.040
 PRA  N    HN2  single    0.890  0.020  1.040
 PRA  N    HN3  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
 PRA  H12  C1   H11  108.53  3.000
 PRA  H12  C1   N    106.76  3.000
 PRA  H11  C1   N    106.74  3.000
 PRA  H12  C1   C2   111.63  3.000
 PRA  H11  C1   C2   111.69  3.000
 PRA  N    C1   C2   111.23  3.000
 PRA  H22  C2   H21  107.03  3.000
 PRA  H22  C2   C3   109.82  3.000
 PRA  H21  C2   C3   109.81  3.000
 PRA  H22  C2   C1   109.83  3.000
 PRA  H21  C2   C1   109.76  3.000
 PRA  C3   C2   C1   110.52  3.000
 PRA  H32  C3   H31  106.57  3.000
 PRA  H32  C3   C1'  109.74  3.000
 PRA  H31  C3   C1'  109.76  3.000
 PRA  H32  C3   C2   109.32  3.000
 PRA  H31  C3   C2   109.31  3.000
 PRA  C1'  C3   C2   111.98  3.000
 PRA  C6'  C1'  C2'  118.51  3.000
 PRA  C6'  C1'  C3   120.73  3.000
 PRA  C2'  C1'  C3   120.74  3.000
 PRA  H2'  C2'  C3'  119.59  3.000
 PRA  H2'  C2'  C1'  119.56  3.000
 PRA  C3'  C2'  C1'  120.85  3.000
 PRA  H3'  C3'  C4'  120.10  3.000
 PRA  H3'  C3'  C2'  119.77  3.000
 PRA  C4'  C3'  C2'  120.13  3.000
 PRA  H4'  C4'  C5'  120.23  3.000
 PRA  H4'  C4'  C3'  120.24  3.000
 PRA  C5'  C4'  C3'  119.52  3.000
 PRA  H5'  C5'  C6'  119.78  3.000
 PRA  H5'  C5'  C4'  120.09  3.000
 PRA  C6'  C5'  C4'  120.13  3.000
 PRA  H6'  C6'  C5'  119.58  3.000
 PRA  H6'  C6'  C1'  119.57  3.000
 PRA  C5'  C6'  C1'  120.85  3.000
 PRA  HN3  N    HN2  107.21  3.000
 PRA  HN3  N    HN1  106.91  3.000
 PRA  HN2  N    HN1  106.94  3.000
 PRA  HN3  N    C1   111.96  3.000
 PRA  HN2  N    C1   111.95  3.000
 PRA  HN1  N    C1   111.55  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
 PRA  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 PRA  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 PRA  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 PRA  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 PRA  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 PRA  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 PRA  CONST_07  C3'  C2'  C1'  C3    180.00   0.0  0
 PRA  CONST_08  C5'  C6'  C1'  C3    180.00   0.0  0
 PRA  CONST_09  H3'  C3'  C2'  C1'   180.00   0.0  0
 PRA  CONST_10  H5'  C5'  C6'  C1'   180.00   0.0  0
 PRA  CONST_11  H6'  C6'  C1'  C2'   180.00   0.0  0
 PRA  CONST_12  H4'  C4'  C3'  C2'   180.00   0.0  0
 PRA  CONST_13  H2'  C2'  C3'  C4'   180.00   0.0  0
 PRA  Var_01    C2'  C1'  C3   C2     89.19  30.0  2
 PRA  Var_02    C1'  C3   C2   C1    179.79  30.0  3
 PRA  Var_03    N    C1   C2   C3   -179.75  30.0  1
 PRA  Var_04    HN1  N    C1   C2   -179.40  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
 PRA  plan-1  C3   0.020
 PRA  plan-1  C1'  0.020
 PRA  plan-1  C2'  0.020
 PRA  plan-1  C3'  0.020
 PRA  plan-1  C4'  0.020
 PRA  plan-1  C5'  0.020
 PRA  plan-1  C6'  0.020
 PRA  plan-1  H2'  0.020
 PRA  plan-1  H3'  0.020
 PRA  plan-1  H4'  0.020
 PRA  plan-1  H5'  0.020
 PRA  plan-1  H6'  0.020

