# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 20:16:53 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: (1S,2R)-2-phenylcyclopropanaminium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: [NH3+][C@H]1C[C@@H]1c2ccccc2
#
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
 TPA  TPA  (1S,2R)-2-phenylcyclopropanaminium  ligand  22  10  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_TPA
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
 TPA  C1   C  CH1   0  -0.092   2.1741   0.2677   0.4524
 TPA  C2   C  CH1   0  -0.387   1.1601  -0.2670  -0.5083
 TPA  C3   C  CH2   0  -0.477   2.0280   0.9107  -0.8735
 TPA  C1'  C  CR6   0   0.229  -0.2907  -0.1336  -0.2218
 TPA  C2'  C  CR16  0  -0.319  -1.1368  -1.2108  -0.4761
 TPA  C3'  C  CR16  0  -0.239  -2.4981  -1.1232  -0.2180
 TPA  C4'  C  CR16  0  -0.271  -3.0352   0.0463   0.3016
 TPA  C5'  C  CR16  0  -0.236  -2.1997   1.1259   0.5588
 TPA  C6'  C  CR16  0  -0.350  -0.8401   1.0380   0.2977
 TPA  N    N  NT3   1  -0.781   3.3692  -0.5329   0.7271
 TPA  H1   H  HCH1  0   0.323   1.8407   0.7851   1.3420
 TPA  H2   H  HCH1  0   0.298   1.4325  -1.1985  -0.9942
 TPA  H31  H  HCH2  0   0.289   1.5898   1.9000  -0.8949
 TPA  H32  H  HCH2  0   0.297   2.7974   0.7455  -1.6168
 TPA  H2'  H  HCR6  0   0.256  -0.7277  -2.1287  -0.8813
 TPA  H3'  H  HCR6  0   0.258  -3.1388  -1.9703  -0.4259
 TPA  H4'  H  HCR6  0   0.258  -4.0961   0.1178   0.5028
 TPA  H5'  H  HCR6  0   0.259  -2.6074   2.0439   0.9613
 TPA  H6'  H  HCR6  0   0.253  -0.2128   1.8984   0.5013
 TPA  HN1  H  HNT3  0   0.478   4.1506   0.0525   1.0253
 TPA  HN2  H  HNT3  0   0.475   3.6877  -1.0572  -0.0886
 TPA  HN3  H  HNT3  0   0.479   3.2016  -1.2140   1.4684

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
 TPA  C1   C2   single    1.496  0.020  1.496
 TPA  C1   C3   single    1.481  0.020  1.481
 TPA  C1   N    single    1.465  0.020  1.465
 TPA  C1   H1   single    0.970  0.020  1.090
 TPA  C2   C3   single    1.508  0.020  1.508
 TPA  C2   C1'  single    1.485  0.020  1.485
 TPA  C2   H2   single    0.970  0.020  1.090
 TPA  C3   H31  single    0.970  0.020  1.090
 TPA  C3   H32  single    0.970  0.020  1.090
 TPA  C1'  C2'  aromatic  1.393  0.020  1.393
 TPA  C1'  C6'  aromatic  1.394  0.020  1.394
 TPA  C2'  C3'  aromatic  1.388  0.020  1.388
 TPA  C2'  H2'  single    0.930  0.020  1.080
 TPA  C3'  C4'  aromatic  1.388  0.020  1.388
 TPA  C3'  H3'  single    0.930  0.020  1.080
 TPA  C4'  C5'  aromatic  1.389  0.020  1.389
 TPA  C4'  H4'  single    0.930  0.020  1.080
 TPA  C5'  C6'  aromatic  1.387  0.020  1.387
 TPA  C5'  H5'  single    0.930  0.020  1.080
 TPA  C6'  H6'  single    0.930  0.020  1.080
 TPA  N    HN1  single    0.890  0.020  1.040
 TPA  N    HN2  single    0.890  0.020  1.040
 TPA  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
 TPA  H1   C1   N    111.02  3.000
 TPA  H1   C1   C3   119.88  3.000
 TPA  N    C1   C3   119.07  3.000
 TPA  H1   C1   C2   119.36  3.000
 TPA  N    C1   C2   118.57  3.000
 TPA  C3   C1   C2    60.88  3.000
 TPA  H2   C2   C1'  114.12  3.000
 TPA  H2   C2   C3   114.67  3.000
 TPA  C1'  C2   C3   122.61  3.000
 TPA  H2   C2   C1   115.10  3.000
 TPA  C1'  C2   C1   120.42  3.000
 TPA  C3   C2   C1    59.08  3.000
 TPA  H32  C3   H31  114.44  3.000
 TPA  H32  C3   C2   117.14  3.000
 TPA  H31  C3   C2   119.06  3.000
 TPA  H32  C3   C1   118.58  3.000
 TPA  H31  C3   C1   117.04  3.000
 TPA  C2   C3   C1    60.05  3.000
 TPA  C6'  C1'  C2'  118.58  3.000
 TPA  C6'  C1'  C2   122.16  3.000
 TPA  C2'  C1'  C2   119.26  3.000
 TPA  H2'  C2'  C3'  119.55  3.000
 TPA  H2'  C2'  C1'  119.60  3.000
 TPA  C3'  C2'  C1'  120.85  3.000
 TPA  H3'  C3'  C4'  120.15  3.000
 TPA  H3'  C3'  C2'  119.69  3.000
 TPA  C4'  C3'  C2'  120.15  3.000
 TPA  H4'  C4'  C5'  120.26  3.000
 TPA  H4'  C4'  C3'  120.31  3.000
 TPA  C5'  C4'  C3'  119.43  3.000
 TPA  H5'  C5'  C6'  119.54  3.000
 TPA  H5'  C5'  C4'  120.10  3.000
 TPA  C6'  C5'  C4'  120.36  3.000
 TPA  H6'  C6'  C5'  118.78  3.000
 TPA  H6'  C6'  C1'  120.58  3.000
 TPA  C5'  C6'  C1'  120.63  3.000
 TPA  HN3  N    HN2  106.80  3.000
 TPA  HN3  N    HN1  107.23  3.000
 TPA  HN2  N    HN1  106.80  3.000
 TPA  HN3  N    C1   111.54  3.000
 TPA  HN2  N    C1   112.68  3.000
 TPA  HN1  N    C1   111.46  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
 TPA  CONST_01  C4'  C3'  C2'  C1'     0.00   0.0  0
 TPA  CONST_02  C4'  C5'  C6'  C1'     0.00   0.0  0
 TPA  CONST_03  C5'  C6'  C1'  C2'     0.00   0.0  0
 TPA  CONST_04  C5'  C4'  C3'  C2'     0.00   0.0  0
 TPA  CONST_05  C6'  C1'  C2'  C3'     0.00   0.0  0
 TPA  CONST_06  C6'  C5'  C4'  C3'     0.00   0.0  0
 TPA  CONST_07  C3'  C2'  C1'  C2    180.00   0.0  0
 TPA  CONST_08  C5'  C6'  C1'  C2    180.00   0.0  0
 TPA  CONST_09  H2'  C2'  C1'  C2      0.00   0.0  0
 TPA  CONST_10  H6'  C6'  C1'  C2      0.00   0.0  0
 TPA  CONST_11  H3'  C3'  C2'  C1'   180.00   0.0  0
 TPA  CONST_12  H5'  C5'  C6'  C1'   180.00   0.0  0
 TPA  CONST_13  H4'  C4'  C3'  C2'   180.00   0.0  0
 TPA  Var_01    C2'  C1'  C2   C1   -137.87  30.0  2
 TPA  Var_02    C1'  C2   C3   C1    108.51  30.0  1
 TPA  Var_03    N    C1   C3   C2    108.46  30.0  1
 TPA  Var_04    HN1  N    C1   C2    154.31  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TPA  chir_01  C1  C2  C3  N    both
 TPA  chir_02  C2  C1  C3  C1'  both

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
 TPA  plan-1  C2   0.020
 TPA  plan-1  C1'  0.020
 TPA  plan-1  C2'  0.020
 TPA  plan-1  C3'  0.020
 TPA  plan-1  C4'  0.020
 TPA  plan-1  C5'  0.020
 TPA  plan-1  C6'  0.020
 TPA  plan-1  H2'  0.020
 TPA  plan-1  H3'  0.020
 TPA  plan-1  H4'  0.020
 TPA  plan-1  H5'  0.020
 TPA  plan-1  H6'  0.020

