# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-1137 (Mon Aug 22 05:16:00 2012)
#   - file written: Tue Aug 28 15:34:52 2012
#
#   Inital geometry file: a 55 line input string
#   Ligand name: S-(2-amino-2-oxoethyl)-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CSCC(N)=O)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
YCM        YCM 'S-(2-amino-2-oxoethyl)-L-cysteine' L-peptide 21 11 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_YCM
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
YCM         N      N   NH2   .          3.0771   -1.1886   -0.1070
YCM         CA     C   CH1   .          1.7504   -0.8624   -0.5746
YCM         CB     C   CH2   .          0.7507   -0.6539    0.5648
YCM         SG     S   S2    .          1.2215    0.5260    1.7976
YCM         CD     C   CH2   .          0.3462    1.9980    1.3743
YCM         CE     C   C     .          1.1618    2.9873    0.5712
YCM         OZ1    O   O     .          0.8230    3.3049   -0.5904
YCM         NZ2    N   NH2   .          2.2818    3.5309    1.1408
YCM         C      C   C     .          1.7115    0.3231   -1.5363
YCM         O      O   O     .          2.5870    1.1765   -1.7042
YCM         OXT    O   OH1   .          0.5765    0.4216   -2.2735
YCM        H       H   HNH2  .          3.7286   -1.1752   -0.8695
YCM        H2      H   HNH2  .          3.3766   -0.5398    0.5968
YCM        HA      H   HCH1  .          1.3872   -1.7500   -1.1834
YCM        HB2     H   HCH2  .          0.6452   -1.6169    1.1288
YCM        HB3     H   HCH2  .         -0.2404   -0.3901    0.1200
YCM        HD2     H   HCH2  .         -0.5742    1.7623    0.7813
YCM        HD3     H   HCH2  .          0.0309    2.4611    2.3441
YCM        HZ21    H   HNH2  .          2.8255    4.1797    0.6274
YCM        HZ22    H   HNH2  .          2.5586    3.2877    2.0564
YCM        HXT     H   HOH1  .          0.6266    1.1996   -2.8607
#
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
YCM   N       CA    single        1.444 0.020
YCM   N      H      single        1.003 0.020
YCM   N      H2     single        1.003 0.020
YCM   CA      CB    single        1.530 0.020
YCM   CA      C     single        1.527 0.020
YCM   CA     HA     single        1.136 0.020
YCM   CB      SG    single        1.770 0.020
YCM   CB     HB2    single        1.121 0.020
YCM   CB     HB3    single        1.118 0.020
YCM   SG      CD    single        1.764 0.020
YCM   CD      CE    single        1.513 0.020
YCM   CD     HD2    single        1.120 0.020
YCM   CD     HD3    single        1.120 0.020
YCM   CE      OZ1   double        1.251 0.020
YCM   CE      NZ2   single        1.369 0.020
YCM   NZ2    HZ21   single        0.990 0.020
YCM   NZ2    HZ22   single        0.987 0.020
YCM   C       O     double        1.234 0.020
YCM   C       OXT   single        1.357 0.020
YCM   OXT    HXT    single        0.976 0.020
#
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
YCM  H2       N      H            109.32 3.000
YCM  H2       N       CA          110.82 3.000
YCM  H        N       CA          110.34 3.000
YCM  HA       CA      C           105.13 3.000
YCM  HA       CA      CB          107.26 3.000
YCM   C       CA      CB          110.28 3.000
YCM  HA       CA      N           106.91 3.000
YCM   C       CA      N           113.75 3.000
YCM   CB      CA      N           112.95 3.000
YCM  HB3      CB     HB2          108.62 3.000
YCM  HB3      CB      SG          110.83 3.000
YCM  HB2      CB      SG          104.31 3.000
YCM  HB3      CB      CA          108.37 3.000
YCM  HB2      CB      CA          108.61 3.000
YCM   SG      CB      CA          115.83 3.000
YCM   CD      SG      CB          104.90 3.000
YCM  HD3      CD     HD2          108.31 3.000
YCM  HD3      CD      CE          109.94 3.000
YCM  HD2      CD      CE          107.43 3.000
YCM  HD3      CD      SG          106.08 3.000
YCM  HD2      CD      SG          111.05 3.000
YCM   CE      CD      SG          113.92 3.000
YCM   NZ2     CE      OZ1         120.47 3.000
YCM   NZ2     CE      CD          118.68 3.000
YCM   OZ1     CE      CD          120.85 3.000
YCM  HZ22     NZ2    HZ21         119.24 3.000
YCM  HZ22     NZ2     CE          121.16 3.000
YCM  HZ21     NZ2     CE          119.59 3.000
YCM   OXT     C       O           117.99 3.000
YCM   OXT     C       CA          114.82 3.000
YCM   O       C       CA          127.19 3.000
YCM  HXT      OXT     C           109.98 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
YCM CONST_01      HZ21     NZ2     CE      CD          180.00   0.0 0
YCM CONST_02      HZ22     NZ2     CE      CD           -0.00   0.0 0
YCM CONST_03       HXT     OXT     C       CA         -180.00   0.0 0
YCM Var_01         CE      CD      SG      CB          -96.85  30.0 3
YCM Var_02         OZ1     CE      CD      SG          117.39  30.0 3
YCM Var_03        HB2      CB      SG      CD         -140.95  30.0 1
#
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
YCM 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
YCM plan-1     CD 0.020
YCM plan-1     CE 0.020
YCM plan-1    OZ1 0.020
YCM plan-1    NZ2 0.020
YCM plan-1   HZ21 0.020
YCM plan-1   HZ22 0.020
YCM plan-2     CA 0.020
YCM plan-2      C 0.020
YCM plan-2      O 0.020
YCM plan-2    OXT 0.020
YCM plan-2    HXT 0.020
