# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 26 20:52:31 2016
#
#   Inital geometry file: a 51 line input string
#   Ligand name: S-acetyl-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: CC(=O)SC[C@H](N)C(O)=O
#
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
SCY        SCY 'S-acetyl-L-cysteine      ' L-peptide 18 10 .
2016-04-26 2016-04-26
;
CIF prepared directly in eLBOW
;
#
data_comp_SCY
#
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
SCY         N      N   NH2    0    .      -1.5829   -0.6906   -0.8166
SCY         CA     C   CH1    0    .      -0.5141    0.2558   -1.1039
SCY         CB     C   CH2    0    .       0.6460    0.1734   -0.1299
SCY         SG     S   S2     0    .       0.2688    0.9290    1.4441
SCY         CD     C   C      0    .       0.2430   -0.3176    2.6047
SCY         OCD    O   O      0    .       0.5214   -1.5151    2.4511
SCY         CE     C   CH3    0    .      -0.1616    0.2253    3.9416
SCY         C      C   C      0    .       0.0689    0.1571   -2.5634
SCY         O      O   O      0    .      -0.5334   -0.5898   -3.3826
SCY         OXT    O   OC    -1    .       1.0869    0.8520   -2.8280
SCY         H      H   HNH2   0    .      -1.1888   -1.6130   -0.7526
SCY         H2     H   HNH2   0    .      -2.1926   -0.6984   -1.6188
SCY         HA     H   HCH1   0    .      -0.9708    1.2869   -1.0293
SCY         HB2    H   HCH2   0    .       1.4970    0.7692   -0.5537
SCY         HB3    H   HCH2   0    .       0.9813   -0.8781    0.0344
SCY         HE1    H   HCH3   0    .       0.5830   -0.0809    4.7164
SCY         HE2    H   HCH3   0    .      -0.2333    1.3399    3.9218
SCY         HE3    H   HCH3   0    .      -1.1586   -0.1967    4.2211
#
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
SCY   N       CA    single        1.456 0.020     1.456
SCY   N       H     single        0.860 0.020     1.020
SCY   N       H2    single        0.890 0.020     1.040
SCY   CA      CB    single        1.517 0.020     1.517
SCY   CA      C     single        1.575 0.020     1.575
SCY   CA      HA    single        0.970 0.020     1.090
SCY   CB      SG    single        1.786 0.020     1.786
SCY   CB      HB2   single        0.970 0.020     1.090
SCY   CB      HB3   single        0.970 0.020     1.090
SCY   SG      CD    single        1.703 0.020     1.703
SCY   CD      OCD   double        1.239 0.020     1.239
SCY   CD      CE    single        1.499 0.020     1.499
SCY   CE      HE1   single        0.970 0.020     1.090
SCY   CE      HE2   single        0.970 0.020     1.090
SCY   CE      HE3   single        0.970 0.020     1.090
SCY   C       O     deloc         1.262 0.020     1.262
SCY   C       OXT   deloc         1.261 0.020     1.261
#
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
SCY   H2      N       H           106.32 3.000
SCY   H2      N       CA          106.98 3.000
SCY   H       N       CA          108.73 3.000
SCY   HA      CA      C           105.54 3.000
SCY   HA      CA      CB          108.43 3.000
SCY   C       CA      CB          107.97 3.000
SCY   HA      CA      N           106.46 3.000
SCY   C       CA      N           114.45 3.000
SCY   CB      CA      N           113.54 3.000
SCY   HB3     CB      HB2         109.15 3.000
SCY   HB3     CB      SG          109.41 3.000
SCY   HB2     CB      SG          105.57 3.000
SCY   HB3     CB      CA          112.06 3.000
SCY   HB2     CB      CA          107.98 3.000
SCY   SG      CB      CA          112.41 3.000
SCY   CD      SG      CB          107.10 3.000
SCY   CE      CD      OCD         121.43 3.000
SCY   CE      CD      SG          110.29 3.000
SCY   OCD     CD      SG          128.27 3.000
SCY   HE3     CE      HE2         108.89 3.000
SCY   HE3     CE      HE1         108.51 3.000
SCY   HE2     CE      HE1         109.18 3.000
SCY   HE3     CE      CD          109.08 3.000
SCY   HE2     CE      CD          111.29 3.000
SCY   HE1     CE      CD          109.84 3.000
SCY   OXT     C       O           125.14 3.000
SCY   OXT     C       CA          117.32 3.000
SCY   O       C       CA          117.53 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
SCY Var_01         OCD     CD      SG      CB            4.86  30.0 3
SCY Var_02         HE1     CE      CD      SG         -128.17  30.0 3
SCY Var_03         HB2     CB      SG      CD         -128.93  30.0 2
#
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
SCY chir_01   CA      N       CB      C     negativ
#
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
SCY plan-1     CA 0.020
SCY plan-1      C 0.020
SCY plan-1      O 0.020
SCY plan-1    OXT 0.020
SCY plan-2     SG 0.020
SCY plan-2     CD 0.020
SCY plan-2    OCD 0.020
SCY plan-2     CE 0.020
