# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 23:06:16 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: (2R,3S)-3-amino-3-phenylpropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@H]([C@@H](O)CO)c1ccccc1
#
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
 TA2  TA2  (2R,3S)-3-amino-3-phenylpropane-1,2-diol  ligand  25  12  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_TA2
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
 TA2  OH1   O  OH1   0  -0.659  1.8319  -1.7343  -1.0703
 TA2  COH   C  CH1   0   0.011  2.8769  -1.6923  -0.1230
 TA2  C     C  CH2   0  -0.164  4.1795  -1.2150  -0.7445
 TA2  O     O  OH1   0  -0.669  4.5075  -2.0514  -1.8293
 TA2  CA    C  CH1   0  -0.231  2.4787  -0.8305   1.0942
 TA2  N     N  NH2   0  -0.778  1.2026  -1.2092   1.6871
 TA2  CG    C  CR6   0   0.159  3.5517  -0.8330   2.1574
 TA2  CD2   C  CR16  0  -0.316  4.1925   0.3456   2.5259
 TA2  CE2   C  CR16  0  -0.239  5.1784   0.3469   3.5050
 TA2  CZ    C  CR16  0  -0.270  5.5361  -0.8374   4.1335
 TA2  CE1   C  CR16  0  -0.239  4.9008  -2.0207   3.7766
 TA2  CD1   C  CR16  0  -0.310  3.9178  -2.0170   2.7970
 TA2  HOH1  H  HOH1  0   0.443  1.7445  -0.8612  -1.4699
 TA2  HOH   H  HCH1  0   0.218  3.0061  -2.7276   0.2143
 TA2  H1    H  HCH2  0   0.209  4.9641  -1.2218   0.0202
 TA2  H2    H  HCH2  0   0.189  4.0602  -0.1673  -1.0629
 TA2  HO    H  HOH1  0   0.455  5.3576  -1.7650  -2.1746
 TA2  HA    H  HCH1  0   0.238  2.3683   0.2009   0.7362
 TA2  HN1   H  HNH2  0   0.348  0.4928  -1.2167   0.9642
 TA2  HN2   H  HNH2  0   0.340  1.2526  -2.1633   2.0271
 TA2  HD2   H  HCR6  0   0.251  3.9177   1.2754   2.0416
 TA2  HE2   H  HCR6  0   0.255  5.6654   1.2752   3.7759
 TA2  HZ    H  HCR6  0   0.256  6.3037  -0.8400   4.8963
 TA2  HE1   H  HCR6  0   0.255  5.1717  -2.9497   4.2619
 TA2  HD1   H  HCR6  0   0.249  3.4381  -2.9526   2.5314

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
 TA2  OH1  COH   single    1.411  0.020  1.411
 TA2  OH1  HOH1  single    0.850  0.020  0.980
 TA2  COH  C     single    1.520  0.020  1.520
 TA2  COH  CA    single    1.544  0.020  1.544
 TA2  COH  HOH   single    0.970  0.020  1.090
 TA2  C    O     single    1.409  0.020  1.409
 TA2  C    H1    single    0.970  0.020  1.090
 TA2  C    H2    single    0.970  0.020  1.090
 TA2  O    HO    single    0.850  0.020  0.980
 TA2  CA   N     single    1.457  0.020  1.457
 TA2  CA   CG    single    1.511  0.020  1.511
 TA2  CA   HA    single    0.970  0.020  1.090
 TA2  N    HN1   single    0.890  0.020  1.040
 TA2  N    HN2   single    0.890  0.020  1.040
 TA2  CG   CD2   aromatic  1.391  0.020  1.391
 TA2  CG   CD1   aromatic  1.395  0.020  1.395
 TA2  CD2  CE2   aromatic  1.389  0.020  1.389
 TA2  CD2  HD2   single    0.930  0.020  1.080
 TA2  CE2  CZ    aromatic  1.388  0.020  1.388
 TA2  CE2  HE2   single    0.930  0.020  1.080
 TA2  CZ   CE1   aromatic  1.390  0.020  1.390
 TA2  CZ   HZ    single    0.930  0.020  1.080
 TA2  CE1  CD1   aromatic  1.388  0.020  1.388
 TA2  CE1  HE1   single    0.930  0.020  1.080
 TA2  CD1  HD1   single    0.930  0.020  1.080

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
 TA2  HOH1  OH1  COH  108.56  3.000
 TA2  HOH   COH  CA   108.35  3.000
 TA2  HOH   COH  C    108.74  3.000
 TA2  CA    COH  C    111.60  3.000
 TA2  HOH   COH  OH1  105.41  3.000
 TA2  CA    COH  OH1  110.79  3.000
 TA2  C     COH  OH1  111.69  3.000
 TA2  H2    C    H1   106.58  3.000
 TA2  H2    C    O    111.55  3.000
 TA2  H1    C    O    111.54  3.000
 TA2  H2    C    COH  108.91  3.000
 TA2  H1    C    COH  109.05  3.000
 TA2  O     C    COH  109.14  3.000
 TA2  HO    O    C    107.80  3.000
 TA2  HA    CA   CG   107.61  3.000
 TA2  HA    CA   N    106.80  3.000
 TA2  CG    CA   N    109.59  3.000
 TA2  HA    CA   COH  107.06  3.000
 TA2  CG    CA   COH  111.77  3.000
 TA2  N     CA   COH  113.68  3.000
 TA2  HN2   N    HN1  105.47  3.000
 TA2  HN2   N    CA   109.74  3.000
 TA2  HN1   N    CA   108.98  3.000
 TA2  CD1   CG   CD2  118.48  3.000
 TA2  CD1   CG   CA   120.71  3.000
 TA2  CD2   CG   CA   120.81  3.000
 TA2  HD2   CD2  CE2  119.60  3.000
 TA2  HD2   CD2  CG   119.45  3.000
 TA2  CE2   CD2  CG   120.95  3.000
 TA2  HE2   CE2  CZ   120.16  3.000
 TA2  HE2   CE2  CD2  119.76  3.000
 TA2  CZ    CE2  CD2  120.08  3.000
 TA2  HZ    CZ   CE1  120.22  3.000
 TA2  HZ    CZ   CE2  120.27  3.000
 TA2  CE1   CZ   CE2  119.51  3.000
 TA2  HE1   CE1  CD1  119.74  3.000
 TA2  HE1   CE1  CZ   120.07  3.000
 TA2  CD1   CE1  CZ   120.19  3.000
 TA2  HD1   CD1  CE1  118.94  3.000
 TA2  HD1   CD1  CG   120.27  3.000
 TA2  CE1   CD1  CG   120.79  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
 TA2  CONST_01  CZ   CE2  CD2  CG     0.00  0.0  0
 TA2  CONST_02  CZ   CE1  CD1  CG     0.00  0.0  0
 TA2  CONST_03  CE1  CD1  CG   CD2    0.00  0.0  0
 TA2  CONST_04  CE1  CZ   CE2  CD2    0.00  0.0  0
 TA2  CONST_05  CD1  CG   CD2  CE2    0.00  0.0  0
 TA2  CONST_06  CD1  CE1  CZ   CE2    0.00  0.0  0
 TA2  CONST_07  CE2  CD2  CG   CA   180.00  0.0  0
 TA2  CONST_08  CE1  CD1  CG   CA   180.00  0.0  0
 TA2  CONST_09  HE2  CE2  CD2  CG   180.00  0.0  0
 TA2  CONST_10  HE1  CE1  CD1  CG   180.00  0.0  0
 TA2  CONST_11  HD1  CD1  CG   CD2  180.00  0.0  0
 TA2  CONST_12  HZ   CZ   CE2  CD2  180.00  0.0  0
 TA2  CONST_13  HD2  CD2  CE2  CZ   180.00  0.0  0

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
 TA2  chir_01  COH  OH1  C    CA  negativ
 TA2  chir_02  CA   N    COH  CG  positiv

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
 TA2  plan-1  CA   0.020
 TA2  plan-1  CG   0.020
 TA2  plan-1  CD2  0.020
 TA2  plan-1  CE2  0.020
 TA2  plan-1  CZ   0.020
 TA2  plan-1  CE1  0.020
 TA2  plan-1  CD1  0.020
 TA2  plan-1  HD2  0.020
 TA2  plan-1  HE2  0.020
 TA2  plan-1  HZ   0.020
 TA2  plan-1  HE1  0.020
 TA2  plan-1  HD1  0.020

