# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 22 17:05:14 2019
#
#   Inital geometry file: a 65 line input string
#   Ligand name: S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](CS\C(CC(O)=O)=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
EJA        EJA 'S-[(1Z)-2-carboxy-N-hydroxyethanimidoyl]-L-cysteine' ligand 22 14 .
2019-03-22 2019-03-22
;
CIF prepared directly in eLBOW
;
#
data_comp_EJA
#
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
EJA         N      N   NH2    0  -0.337    2.8992    1.2777   -1.1154
EJA         CA     C   CH1    0  -0.109    2.6427    0.5848    0.1336
EJA         CB     C   CH2    0  -0.261    1.2634   -0.0635    0.2541
EJA         SG     S   S2     0   0.051    0.0737    1.2666    0.2754
EJA         CD     C   C      0  -0.139   -1.5127    0.5699    0.0453
EJA         CE     C   CH2    0  -0.202   -1.5870   -0.9136   -0.1433
EJA         CZ     C   C      0   0.349   -3.0112   -1.5116   -0.2179
EJA         OT1    O   O      0  -0.583   -3.5901   -1.8153    0.8632
EJA         OT2    O   OC    -1  -0.588   -3.5013   -1.7270   -1.3634
EJA         NE     N   N      0  -0.065   -2.6121    1.2766    0.0199
EJA         OZ     O   OH1    0  -0.275   -2.5082    2.5870    0.1819
EJA         C      C   C      0   0.338    3.7050   -0.5364    0.4250
EJA         O      O   O      0  -0.583    4.1621   -1.1950   -0.5515
EJA         H      H   HNH2   0   0.145    3.3922    0.6588   -1.7365
EJA         H2     H   HNH2   0   0.121    2.0308    1.5321   -1.5497
EJA         HA     H   HCH1   0   0.096    2.7371    1.3543    0.9556
EJA         HB2    H   HCH2   0   0.104    1.0683   -0.7643   -0.5900
EJA         HB3    H   HCH2   0   0.119    1.2125   -0.6378    1.2091
EJA         HE2    H   HCH2   0   0.090   -1.0574   -1.1683   -1.0986
EJA         HE1    H   HCH2   0   0.092   -1.0524   -1.4010    0.7131
EJA         OZH    H   HOH1   0   0.207   -3.4346    2.8896    0.1640
EJA         OXT    O   OC    -1  -0.571    4.0421   -0.7094    1.6274
#
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
EJA   O       C     deloc         1.263 0.020     1.263
EJA   C       CA    single        1.572 0.020     1.572
EJA   N       CA    single        1.451 0.020     1.451
EJA   CA      CB    single        1.529 0.020     1.529
EJA   SG      CB    single        1.785 0.020     1.785
EJA   SG      CD    single        1.748 0.020     1.748
EJA   OT1     CZ    deloc         1.263 0.020     1.263
EJA   OZ      NE    single        1.325 0.020     1.325
EJA   CZ      OT2   deloc         1.264 0.020     1.264
EJA   CZ      CE    single        1.546 0.020     1.546
EJA   CD      NE    double        1.307 0.020     1.307
EJA   CD      CE    single        1.497 0.020     1.497
EJA   N       H     single        0.860 0.020     1.020
EJA   N       H2    single        0.890 0.020     1.040
EJA   CA      HA    single        0.970 0.020     1.090
EJA   CB      HB2   single        0.970 0.020     1.090
EJA   CB      HB3   single        0.970 0.020     1.090
EJA   CE      HE2   single        0.970 0.020     1.090
EJA   CE      HE1   single        0.970 0.020     1.090
EJA   OZ      OZH   single        0.850 0.020     0.980
EJA   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
EJA   H2      N       H           108.23 3.000
EJA   H2      N       CA          109.91 3.000
EJA   H       N       CA          108.92 3.000
EJA   HA      CA      C           107.13 3.000
EJA   HA      CA      CB          107.87 3.000
EJA   C       CA      CB          107.01 3.000
EJA   HA      CA      N           106.63 3.000
EJA   CB      CA      N           115.45 3.000
EJA   C       CA      N           112.38 3.000
EJA   HB3     CB      HB2         108.47 3.000
EJA   HB3     CB      SG          110.06 3.000
EJA   HB2     CB      SG          111.17 3.000
EJA   HB3     CB      CA          109.08 3.000
EJA   HB2     CB      CA          111.40 3.000
EJA   SG      CB      CA          106.64 3.000
EJA   CD      SG      CB          107.84 3.000
EJA   NE      CD      CE          119.44 3.000
EJA   CE      CD      SG          117.16 3.000
EJA   NE      CD      SG          123.39 3.000
EJA   HE1     CE      HE2         109.07 3.000
EJA   HE1     CE      CZ          107.94 3.000
EJA   HE2     CE      CZ          107.82 3.000
EJA   HE1     CE      CD          108.11 3.000
EJA   HE2     CE      CD          107.99 3.000
EJA   CZ      CE      CD          115.78 3.000
EJA   OT2     CZ      OT1         123.82 3.000
EJA   OT2     CZ      CE          117.82 3.000
EJA   OT1     CZ      CE          118.27 3.000
EJA   OZ      NE      CD          117.81 3.000
EJA   OZH     OZ      NE          103.32 3.000
EJA   OXT     C       O           124.67 3.000
EJA   OXT     C       CA          117.09 3.000
EJA   O       C       CA          118.24 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
EJA Var_01         NE      CD      SG      CB          179.50  30.0 3
EJA Var_02         CZ      CE      CD      SG          174.76  30.0 3
EJA Var_03         OT1     CZ      CE      CD          -86.18  30.0 2
EJA Var_04         HB2     CB      SG      CD           45.71  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
EJA chir_01   CA      C       N       CB    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
EJA plan-1     CE 0.020
EJA plan-1     CZ 0.020
EJA plan-1    OT1 0.020
EJA plan-1    OT2 0.020
EJA plan-2     CA 0.020
EJA plan-2      C 0.020
EJA plan-2      O 0.020
EJA plan-2    OXT 0.020
EJA plan-3     SG 0.020
EJA plan-3     CD 0.020
EJA plan-3     CE 0.020
EJA plan-3     NE 0.020
EJA plan-3     OZ 0.020
