# 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 15:34:24 2012
#
#   Inital geometry file: a 62 line input string
#   Ligand name: 3,4-dichloro-L-phenylalanine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(Cl)c(Cl)c1)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
ZCL        ZCL '3,4-dichloro-L-phenylalanine' ligand 23 14 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_ZCL
#
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
ZCL         N      N   NH2   .         -2.5350    1.6357   -0.8733
ZCL         O      O   O     .         -5.0479    0.5159    0.1899
ZCL        CLZ     CL  CL    .          3.8603   -1.3630   -0.3769
ZCL         CE2    C   CR16  .          1.3215   -1.9795    0.1872
ZCL         CE1    C   CR6   .          1.8394    0.3828    0.0469
ZCL        CLE1    CL  CL    .          2.9365    1.6520   -0.2083
ZCL         CD2    C   CR16  .         -0.0038   -1.6697    0.4746
ZCL         CD1    C   CR16  .          0.5052    0.6885    0.3362
ZCL         CB     C   CH2   .         -1.8394   -0.0129    0.8586
ZCL         C      C   C     .         -4.0875   -0.1702   -0.1702
ZCL         CZ     C   CR6   .          2.2511   -0.9564   -0.0283
ZCL         CG     C   CR6   .         -0.4207   -0.3353    0.5510
ZCL         CA     C   CH1   .         -2.6478    0.2714   -0.4233
ZCL        H       H   HNH2  .         -3.0561    1.7767   -1.7162
ZCL        H2      H   HNH2  .         -2.8541    2.2775   -0.1745
ZCL        HE2     H   HCR6  .          1.6410   -3.0315    0.1290
ZCL        HD2     H   HCR6  .         -0.7280   -2.4817    0.6427
ZCL        HD1     H   HCR6  .          0.1832    1.7407    0.3949
ZCL        HB3     H   HCH2  .         -2.3240   -0.8816    1.3820
ZCL        HB2     H   HCH2  .         -1.8894    0.8723    1.5479
ZCL        HA      H   HCH1  .         -2.2504   -0.3970   -1.2473
ZCL         OXT    O   OH1   .         -4.3155   -1.4953   -0.3748
ZCL        HXT     H   HOH1  .         -5.2486   -1.6995   -0.1948
#
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
ZCL   N       CA    single        1.441 0.020
ZCL   N      H      single        1.001 0.020
ZCL   N      H2     single        1.001 0.020
ZCL   O       C     double        1.234 0.020
ZCL  CLZ      CZ    single        1.696 0.020
ZCL   CZ      CE2   aromatic      1.399 0.020
ZCL   CE2     CD2   aromatic      1.391 0.020
ZCL   CE2    HE2    single        1.101 0.020
ZCL  CLE1     CE1   single        1.697 0.020
ZCL   CE1     CD1   aromatic      1.399 0.020
ZCL   CE1     CZ    aromatic      1.403 0.020
ZCL   CG      CD2   aromatic      1.400 0.020
ZCL   CD2    HD2    single        1.101 0.020
ZCL   CD1     CG    aromatic      1.397 0.020
ZCL   CD1    HD1    single        1.102 0.020
ZCL   CG      CB    single        1.487 0.020
ZCL   CB      CA    single        1.542 0.020
ZCL   CB     HB3    single        1.124 0.020
ZCL   CB     HB2    single        1.123 0.020
ZCL   CA      C     single        1.527 0.020
ZCL   CA     HA     single        1.133 0.020
ZCL   C       OXT   single        1.360 0.020
ZCL   OXT    HXT    single        0.972 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
ZCL  H2       N      H            109.37 3.000
ZCL  H2       N       CA          111.35 3.000
ZCL  H        N       CA          110.83 3.000
ZCL  HE2      CE2     CZ          119.85 3.000
ZCL  HE2      CE2     CD2         120.01 3.000
ZCL   CZ      CE2     CD2         120.13 3.000
ZCL   CZ      CE1     CD1         119.97 3.000
ZCL   CZ      CE1    CLE1         121.07 3.000
ZCL   CD1     CE1    CLE1         118.96 3.000
ZCL  HD2      CD2     CG          119.91 3.000
ZCL  HD2      CD2     CE2         119.60 3.000
ZCL   CG      CD2     CE2         120.48 3.000
ZCL  HD1      CD1     CG          119.86 3.000
ZCL  HD1      CD1     CE1         119.89 3.000
ZCL   CG      CD1     CE1         120.25 3.000
ZCL  HB2      CB     HB3          107.71 3.000
ZCL  HB2      CB      CA          109.97 3.000
ZCL  HB3      CB      CA          107.67 3.000
ZCL  HB2      CB      CG          109.90 3.000
ZCL  HB3      CB      CG          109.88 3.000
ZCL   CA      CB      CG          111.60 3.000
ZCL   OXT     C       CA          114.51 3.000
ZCL   OXT     C       O           117.07 3.000
ZCL   CA      C       O           128.41 3.000
ZCL   CE1     CZ      CE2         119.66 3.000
ZCL   CE1     CZ     CLZ          121.22 3.000
ZCL   CE2     CZ     CLZ          119.13 3.000
ZCL   CB      CG      CD1         120.35 3.000
ZCL   CB      CG      CD2         120.14 3.000
ZCL   CD1     CG      CD2         119.52 3.000
ZCL  HA       CA      C           106.30 3.000
ZCL  HA       CA      CB          108.18 3.000
ZCL   C       CA      CB          107.65 3.000
ZCL  HA       CA      N           107.70 3.000
ZCL   C       CA      N           113.54 3.000
ZCL   CB      CA      N           113.15 3.000
ZCL  HXT      OXT     C           109.74 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
ZCL CONST_01       CD1     CE1     CZ      CE2           0.00   0.0 0
ZCL CONST_02       CD1     CG      CD2     CE2           0.00   0.0 0
ZCL CONST_03       CD2     CG      CD1     CE1          -0.00   0.0 0
ZCL CONST_04       CD2     CE2     CZ      CE1          -0.00   0.0 0
ZCL CONST_05       CG      CD2     CE2     CZ            0.00   0.0 0
ZCL CONST_06       CG      CD1     CE1     CZ            0.00   0.0 0
ZCL CONST_07       CD2     CE2     CZ     CLZ          180.00   0.0 0
ZCL CONST_08       CD1     CE1     CZ     CLZ         -180.00   0.0 0
ZCL CONST_09      CLE1     CE1     CZ      CE2         180.00   0.0 0
ZCL CONST_10       CB      CG      CD2     CE2         180.00   0.0 0
ZCL CONST_11       CB      CG      CD1     CE1        -180.00   0.0 0
ZCL CONST_12       CG      CD1     CE1    CLE1        -180.00   0.0 0
ZCL CONST_13      HE2      CE2     CZ      CE1         180.00   0.0 0
ZCL CONST_14      HD1      CD1     CG      CD2         180.00   0.0 0
ZCL CONST_15      HD2      CD2     CG      CD1        -180.00   0.0 0
ZCL CONST_16       HXT     OXT     C       O            -0.00   0.0 0
ZCL Var_01         CA      CB      CG      CD2         -97.26  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
ZCL 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
ZCL plan-1    CLZ 0.020
ZCL plan-1    CE2 0.020
ZCL plan-1    CE1 0.020
ZCL plan-1   CLE1 0.020
ZCL plan-1    CD2 0.020
ZCL plan-1    CD1 0.020
ZCL plan-1     CB 0.020
ZCL plan-1     CZ 0.020
ZCL plan-1     CG 0.020
ZCL plan-1    HE2 0.020
ZCL plan-1    HD2 0.020
ZCL plan-1    HD1 0.020
ZCL plan-2      O 0.020
ZCL plan-2      C 0.020
ZCL plan-2     CA 0.020
ZCL plan-2    OXT 0.020
ZCL plan-2    HXT 0.020
