# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 14:11:42 2020
#   Inital geometry file: a 55 line input string
#   Ligand name: 2-phenylethanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+]CCc1ccccc1
#
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
 PEA  PEA  '2-phenylethanaminium     '  ligand  21  9  .  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_PEA
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
 PEA  C1'  C  CR6   0   0.117   0.0915  -0.0587   0.3998
 PEA  C6'  C  CR16  0  -0.296   0.7310   1.1523   0.1425
 PEA  C5'  C  CR16  0  -0.240   2.0710   1.1828  -0.2172
 PEA  C4'  C  CR16  0  -0.267   2.7916  -0.0005  -0.3214
 PEA  C3'  C  CR16  0  -0.239   2.1639  -1.2115  -0.0639
 PEA  C2'  C  CR16  0  -0.306   0.8213  -1.2387   0.2922
 PEA  C2   C  CH2   0  -0.538  -1.3730  -0.0875   0.7454
 PEA  C1   C  CH2   0  -0.299  -2.2043   0.0977  -0.5136
 PEA  N    N  NT3   1  -0.778  -3.6585   0.0597  -0.2084
 PEA  H6'  H  HCR6  0   0.254   0.1775   2.0806   0.2284
 PEA  H5'  H  HCR6  0   0.257   2.5535   2.1314  -0.4143
 PEA  H4'  H  HCR6  0   0.257   3.8377   0.0220  -0.5980
 PEA  H3'  H  HCR6  0   0.257   2.7189  -2.1376  -0.1409
 PEA  H2'  H  HCR6  0   0.253   0.3388  -2.1878   0.4935
 PEA  H21  H  HCH2  0   0.275  -1.6084   0.7042   1.4612
 PEA  H22  H  HCH2  0   0.274  -1.6284  -1.0385   1.2177
 PEA  H11  H  HCH2  0   0.301  -2.0156  -0.6916  -1.2378
 PEA  H12  H  HCH2  0   0.298  -2.0092   1.0577  -0.9852
 PEA  HN1  H  HNT3  0   0.480  -4.2172   0.2164  -1.0468
 PEA  HN2  H  HNT3  0   0.470  -3.9274   0.7758   0.4659
 PEA  HN3  H  HNT3  0   0.471  -3.9450  -0.8402   0.1752

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
 PEA  C1'  C6'  aromatic  1.393  0.020  1.393
 PEA  C1'  C2'  aromatic  1.392  0.020  1.392
 PEA  C1'  C2   single    1.505  0.020  1.505
 PEA  C6'  C5'  aromatic  1.388  0.020  1.388
 PEA  C6'  H6'  single    0.930  0.020  1.080
 PEA  C5'  C4'  aromatic  1.389  0.020  1.389
 PEA  C5'  H5'  single    0.930  0.020  1.080
 PEA  C4'  C3'  aromatic  1.388  0.020  1.388
 PEA  C4'  H4'  single    0.930  0.020  1.080
 PEA  C3'  C2'  aromatic  1.389  0.020  1.389
 PEA  C3'  H3'  single    0.930  0.020  1.080
 PEA  C2'  H2'  single    0.930  0.020  1.080
 PEA  C2   C1   single    1.520  0.020  1.520
 PEA  C2   H21  single    0.970  0.020  1.090
 PEA  C2   H22  single    0.970  0.020  1.090
 PEA  C1   N    single    1.486  0.020  1.486
 PEA  C1   H11  single    0.970  0.020  1.090
 PEA  C1   H12  single    0.970  0.020  1.090
 PEA  N    HN1  single    0.890  0.020  1.040
 PEA  N    HN2  single    0.890  0.020  1.040
 PEA  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
 PEA  C2   C1'  C2'  120.79  3.000
 PEA  C2   C1'  C6'  120.37  3.000
 PEA  C2'  C1'  C6'  118.81  3.000
 PEA  H6'  C6'  C5'  119.65  3.000
 PEA  H6'  C6'  C1'  119.68  3.000
 PEA  C5'  C6'  C1'  120.67  3.000
 PEA  H5'  C5'  C4'  120.11  3.000
 PEA  H5'  C5'  C6'  119.79  3.000
 PEA  C4'  C5'  C6'  120.10  3.000
 PEA  H4'  C4'  C3'  120.17  3.000
 PEA  H4'  C4'  C5'  120.19  3.000
 PEA  C3'  C4'  C5'  119.64  3.000
 PEA  H3'  C3'  C2'  119.80  3.000
 PEA  H3'  C3'  C4'  120.09  3.000
 PEA  C2'  C3'  C4'  120.11  3.000
 PEA  H2'  C2'  C3'  119.68  3.000
 PEA  H2'  C2'  C1'  119.65  3.000
 PEA  C3'  C2'  C1'  120.67  3.000
 PEA  H22  C2   H21  107.29  3.000
 PEA  H22  C2   C1   109.66  3.000
 PEA  H21  C2   C1   109.66  3.000
 PEA  H22  C2   C1'  110.09  3.000
 PEA  H21  C2   C1'  110.25  3.000
 PEA  C1   C2   C1'  109.86  3.000
 PEA  H12  C1   H11  108.71  3.000
 PEA  H12  C1   N    106.69  3.000
 PEA  H11  C1   N    106.74  3.000
 PEA  H12  C1   C2   111.64  3.000
 PEA  H11  C1   C2   111.60  3.000
 PEA  N    C1   C2   111.22  3.000
 PEA  HN3  N    HN2  107.28  3.000
 PEA  HN3  N    HN1  106.92  3.000
 PEA  HN2  N    HN1  106.94  3.000
 PEA  HN3  N    C1   112.01  3.000
 PEA  HN2  N    C1   112.07  3.000
 PEA  HN1  N    C1   111.31  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
 PEA  CONST_01  C4'  C5'  C6'  C1'    0.00   0.0  0
 PEA  CONST_02  C4'  C3'  C2'  C1'    0.00   0.0  0
 PEA  CONST_03  C3'  C2'  C1'  C6'    0.00   0.0  0
 PEA  CONST_04  C3'  C4'  C5'  C6'    0.00   0.0  0
 PEA  CONST_05  C2'  C1'  C6'  C5'    0.00   0.0  0
 PEA  CONST_06  C2'  C3'  C4'  C5'    0.00   0.0  0
 PEA  CONST_07  C2   C1'  C6'  C5'  180.00   0.0  0
 PEA  CONST_08  C2   C1'  C2'  C3'  180.00   0.0  0
 PEA  CONST_09  H5'  C5'  C6'  C1'  180.00   0.0  0
 PEA  CONST_10  H3'  C3'  C2'  C1'  180.00   0.0  0
 PEA  CONST_11  H2'  C2'  C1'  C6'  180.00   0.0  0
 PEA  CONST_12  H4'  C4'  C5'  C6'  180.00   0.0  0
 PEA  CONST_13  H6'  C6'  C5'  C4'  180.00   0.0  0
 PEA  Var_01    C1   C2   C1'  C6'   77.21  30.0  2
 PEA  Var_02    N    C1   C2   C1'  179.40  30.0  3
 PEA  Var_03    HN1  N    C1   C2   178.01  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
 PEA  plan-1  C1'  0.020
 PEA  plan-1  C6'  0.020
 PEA  plan-1  C5'  0.020
 PEA  plan-1  C4'  0.020
 PEA  plan-1  C3'  0.020
 PEA  plan-1  C2'  0.020
 PEA  plan-1  C2   0.020
 PEA  plan-1  H6'  0.020
 PEA  plan-1  H5'  0.020
 PEA  plan-1  H4'  0.020
 PEA  plan-1  H3'  0.020
 PEA  plan-1  H2'  0.020

