# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 11:01:33 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: (3S)-3-amino-1-chloro-4-phenylbutan-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)C(=O)CCl
#
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
 PCS  PCS  (3S)-3-amino-1-chloro-4-phenylbutan-2-one  L-peptide  25  13  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PCS
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
 PCS  N    N   NH2   0  -0.781   1.5956   1.1409   0.0344
 PCS  CA   C   CH1   0  -0.206   0.3450   0.5204   0.4024
 PCS  C    C   C     0   0.424   0.3801   0.1408   1.8721
 PCS  CB   C   CH2   0  -0.544  -0.0245  -0.7575  -0.3939
 PCS  O    O   O     0  -0.366   1.3772  -0.2650   2.4085
 PCS  CD1  C   CR16  0  -0.317   0.8863  -0.7059  -2.7415
 PCS  CG   C   CR6   0   0.137  -0.1651  -0.4674  -1.8598
 PCS  CD2  C   CR16  0  -0.298  -1.3427   0.0860  -2.3604
 PCS  CE2  C   CR16  0  -0.240  -1.4694   0.3870  -3.7087
 PCS  CZ   C   CR16  0  -0.270  -0.4154   0.1398  -4.5803
 PCS  CE1  C   CR16  0  -0.240   0.7631  -0.4079  -4.0931
 PCS  CT   C   CH2   0  -0.580  -0.9391   0.2926   2.5866
 PCS  CL1  CL  CL    0  -0.131  -0.9133  -0.4072   4.2167
 PCS  H    H   HNH2  0   0.348   2.3472   0.4621   0.0619
 PCS  H2   H   HNH2  0   0.360   1.5428   1.4721  -0.9204
 PCS  HA   H   HCH1  0   0.275  -0.4555   1.2524   0.2506
 PCS  HB2  H   HCH2  0   0.265   0.7540  -1.5076  -0.2313
 PCS  HB3  H   HCH2  0   0.260  -0.9586  -1.1801  -0.0120
 PCS  HD2  H   HCR6  0   0.248  -2.1717   0.2773  -1.6882
 PCS  HE2  H   HCR6  0   0.255  -2.3927   0.8117  -4.0813
 PCS  HZ   H   HCR6  0   0.256  -0.5149   0.3689  -5.6334
 PCS  HE1  H   HCR6  0   0.255   1.5882  -0.6064  -4.7651
 PCS  HT1  H   HCH2  0   0.328  -1.1730   1.3561   2.6669
 PCS  HT2  H   HCH2  0   0.314  -1.7428  -0.1736   2.0154
 PCS  HD1  H   HCR6  0   0.251   1.8074  -1.1388  -2.3691

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
 PCS  N    CA   single    1.458  0.019  1.458
 PCS  N    H    single    0.860  0.020  0.860
 PCS  N    H2   single    0.890  0.020  1.040
 PCS  CA   C    single    1.525  0.021  1.525
 PCS  CA   CB   single    1.530  0.020  1.530
 PCS  CA   HA   single    0.970  0.020  0.970
 PCS  C    O    double    1.231  0.020  1.231
 PCS  C    CT   single    1.508  0.020  1.508
 PCS  CB   CG   single    1.501  0.020  1.501
 PCS  CB   HB2  single    0.970  0.020  1.090
 PCS  CB   HB3  single    0.970  0.020  1.090
 PCS  CD1  CG   aromatic  1.393  0.020  1.393
 PCS  CD1  CE1  aromatic  1.390  0.020  1.390
 PCS  CD1  HD1  single    0.930  0.020  1.080
 PCS  CG   CD2  aromatic  1.394  0.020  1.394
 PCS  CD2  CE2  aromatic  1.387  0.020  1.387
 PCS  CD2  HD2  single    0.930  0.020  1.080
 PCS  CE2  CZ   aromatic  1.390  0.020  1.390
 PCS  CE2  HE2  single    0.930  0.020  1.080
 PCS  CZ   CE1  aromatic  1.388  0.020  1.388
 PCS  CZ   HZ   single    0.930  0.020  1.080
 PCS  CE1  HE1  single    0.930  0.020  1.080
 PCS  CT   CL1  single    1.774  0.020  1.774
 PCS  CT   HT1  single    0.970  0.020  1.090
 PCS  CT   HT2  single    0.970  0.020  1.090

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
 PCS  H2   N    H    106.48  3.000
 PCS  H2   N    CA   109.62  3.000
 PCS  H    N    CA   114.00  3.000
 PCS  HA   CA   CB   109.00  3.000
 PCS  HA   CA   C    109.00  3.000
 PCS  CB   CA   C    110.10  1.900
 PCS  HA   CA   N    110.00  3.000
 PCS  CB   CA   N    110.50  1.700
 PCS  C    CA   N    111.00  2.800
 PCS  CT   C    O    123.22  3.000
 PCS  CT   C    CA   114.41  3.000
 PCS  O    C    CA   120.80  1.700
 PCS  HB3  CB   HB2  106.92  3.000
 PCS  HB3  CB   CG   109.61  3.000
 PCS  HB2  CB   CG   110.15  3.000
 PCS  HB3  CB   CA   110.03  3.000
 PCS  HB2  CB   CA   108.63  3.000
 PCS  CG   CB   CA   111.38  3.000
 PCS  HD1  CD1  CE1  119.68  3.000
 PCS  HD1  CD1  CG   119.50  3.000
 PCS  CE1  CD1  CG   120.81  3.000
 PCS  CD2  CG   CD1  118.57  3.000
 PCS  CD2  CG   CB   120.43  3.000
 PCS  CD1  CG   CB   120.97  3.000
 PCS  HD2  CD2  CE2  119.63  3.000
 PCS  HD2  CD2  CG   119.56  3.000
 PCS  CE2  CD2  CG   120.82  3.000
 PCS  HE2  CE2  CZ   120.05  3.000
 PCS  HE2  CE2  CD2  119.84  3.000
 PCS  CZ   CE2  CD2  120.11  3.000
 PCS  HZ   CZ   CE1  120.21  3.000
 PCS  HZ   CZ   CE2  120.18  3.000
 PCS  CE1  CZ   CE2  119.60  3.000
 PCS  HE1  CE1  CZ   120.11  3.000
 PCS  HE1  CE1  CD1  119.80  3.000
 PCS  CZ   CE1  CD1  120.09  3.000
 PCS  HT2  CT   HT1  107.27  3.000
 PCS  HT2  CT   CL1  108.87  3.000
 PCS  HT1  CT   CL1  108.65  3.000
 PCS  HT2  CT   C    110.70  3.000
 PCS  HT1  CT   C    108.68  3.000
 PCS  CL1  CT   C    112.52  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
 PCS  CONST_01  CE2  CD2  CG   CD1    0.00   0.0  0
 PCS  CONST_02  CE2  CZ   CE1  CD1    0.00   0.0  0
 PCS  CONST_03  CZ   CE1  CD1  CG     0.00   0.0  0
 PCS  CONST_04  CZ   CE2  CD2  CG     0.00   0.0  0
 PCS  CONST_05  CE1  CD1  CG   CD2    0.00   0.0  0
 PCS  CONST_06  CE1  CZ   CE2  CD2    0.00   0.0  0
 PCS  CONST_07  CE1  CD1  CG   CB   180.00   0.0  0
 PCS  CONST_08  CE2  CD2  CG   CB   180.00   0.0  0
 PCS  CONST_09  HD2  CD2  CG   CD1  180.00   0.0  0
 PCS  CONST_10  HZ   CZ   CE1  CD1  180.00   0.0  0
 PCS  CONST_11  HE1  CE1  CD1  CG   180.00   0.0  0
 PCS  CONST_12  HE2  CE2  CD2  CG   180.00   0.0  0
 PCS  CONST_13  HD1  CD1  CG   CD2  180.00   0.0  0
 PCS  Var_01    CD1  CG   CB   CA    97.11  30.0  2
 PCS  Var_02    CL1  CT   C    CA   170.67  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
 PCS  chir_01  CA  N  C  CB  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
 PCS  plan-1  CB   0.020
 PCS  plan-1  CD1  0.020
 PCS  plan-1  CG   0.020
 PCS  plan-1  CD2  0.020
 PCS  plan-1  CE2  0.020
 PCS  plan-1  CZ   0.020
 PCS  plan-1  CE1  0.020
 PCS  plan-1  HD2  0.020
 PCS  plan-1  HE2  0.020
 PCS  plan-1  HZ   0.020
 PCS  plan-1  HE1  0.020
 PCS  plan-1  HD1  0.020
 PCS  plan-2  CA   0.020
 PCS  plan-2  C    0.020
 PCS  plan-2  O    0.020
 PCS  plan-2  CT   0.020

