# 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 15:03:12 2012
#
#   Inital geometry file: a 94 line input string
#   Ligand name: N~6~-{N-[(aminooxy)acetyl]glycyl}-L-lysine
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NOCC(=O)NCC(=O)NCCCC[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
CLG        CLG 'N~6~-{N-[(aminooxy)acetyl]glycyl}-L-lysine' L-peptide 39 19 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_CLG
#
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
CLG         N      N   NH2   .         -0.3861   -1.6968   -2.5517
CLG         CA     C   CH1   .         -0.0846   -0.2883   -2.6396
CLG         CB     C   CH2   .          1.0905    0.1450   -1.7486
CLG         CG     C   CH2   .          0.8191   -0.1472   -0.2890
CLG         CD     C   CH2   .          1.9075    0.4367    0.5849
CLG         CE     C   CH2   .          1.8164   -0.0478    2.0323
CLG         NZ     N   NH1   .          0.6410    0.3785    2.7427
CLG         CH     C   C     .          0.6239    1.4318    3.6297
CLG         OI     O   O     .          1.6407    2.1082    3.8876
CLG         CI     C   CH2   .         -0.7255    1.7496    4.3026
CLG         NJ     N   NH1   .         -0.8401    3.1238    4.6892
CLG         CK     C   C     .         -1.5786    4.0584    3.9821
CLG         OL     O   O     .         -2.1999    3.7562    2.9438
CLG         C      C   C     .          0.2110    0.1834   -4.0616
CLG         O      O   O     .          0.6599   -0.4695   -5.0090
CLG         CL     C   CH2   .         -1.5883    5.4769    4.5420
CLG         OM     O   O2    .         -2.2252    6.3693    3.6208
CLG         NM     N   NH2   .         -3.5170    6.6390    3.9236
CLG         OXT    O   OH1   .         -0.0639    1.4957   -4.2895
CLG        H       H   HNH2  .         -1.0499   -1.9614   -3.2540
CLG        H2      H   HNH2  .          0.4409   -2.2511   -2.6552
CLG        HA      H   HCH1  .         -1.0107    0.2757   -2.3075
CLG        HB2     H   HCH2  .          2.0301   -0.3732   -2.0731
CLG        HB3     H   HCH2  .          1.2409    1.2482   -1.8945
CLG        HG2     H   HCH2  .          0.7571   -1.2556   -0.1267
CLG        HG3     H   HCH2  .         -0.1759    0.2864   -0.0047
CLG        HD2     H   HCH2  .          1.8654    1.5563    0.5480
CLG        HD3     H   HCH2  .          2.9118    0.1265    0.1926
CLG        HE2     H   HCH2  .          1.8243   -1.1768    2.0306
CLG        HE3     H   HCH2  .          2.7321    0.3069    2.5890
CLG        HZ      H   HNH1  .         -0.1966   -0.1258    2.5746
CLG        HI1     H   HCH2  .         -1.5916    1.4699    3.6365
CLG        HI2     H   HCH2  .         -0.7679    1.1080    5.2318
CLG        HNJ     H   HNH1  .         -0.3561    3.3984    5.5140
CLG        HL1     H   HCH2  .         -2.0881    5.4906    5.5453
CLG        HL2     H   HCH2  .         -0.5454    5.8882    4.6077
CLG        HNM1    H   HNH2  .         -4.0966    5.9481    3.4492
CLG        HNM2    H   HNH2  .         -3.7002    7.5386    3.4861
CLG        HXT     H   HOH1  .          0.1488    1.7203   -5.2110
#
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
CLG   N       CA    single        1.443 0.020
CLG   N      H      single        1.002 0.020
CLG   N      H2     single        1.001 0.020
CLG   CA      CB    single        1.537 0.020
CLG   CA      C     single        1.527 0.020
CLG   CA     HA     single        1.134 0.020
CLG   CB      CG    single        1.513 0.020
CLG   CB     HB2    single        1.121 0.020
CLG   CB     HB3    single        1.123 0.020
CLG   CG      CD    single        1.513 0.020
CLG   CG     HG2    single        1.122 0.020
CLG   CG     HG3    single        1.122 0.020
CLG   CD      CE    single        1.529 0.020
CLG   CD     HD2    single        1.121 0.020
CLG   CD     HD3    single        1.122 0.020
CLG   CE      NZ    single        1.438 0.020
CLG   CE     HE2    single        1.129 0.020
CLG   CE     HE3    single        1.129 0.020
CLG   NZ      CH    single        1.377 0.020
CLG   NZ     HZ     single        0.992 0.020
CLG   CH      OI    double        1.248 0.020
CLG   CH      CI    single        1.541 0.020
CLG   CI      NJ    single        1.432 0.020
CLG   CI     HI1    single        1.128 0.020
CLG   CI     HI2    single        1.130 0.020
CLG   NJ      CK    single        1.385 0.020
CLG   NJ     HNJ    single        0.995 0.020
CLG   CK      OL    double        1.247 0.020
CLG   CK      CL    single        1.525 0.020
CLG   C       O     double        1.235 0.020
CLG   C       OXT   single        1.360 0.020
CLG   CL      OM    single        1.432 0.020
CLG   CL     HL1    single        1.121 0.020
CLG   CL     HL2    single        1.123 0.020
CLG   OM      NM    single        1.354 0.020
CLG   NM     HNM1   single        1.019 0.020
CLG   NM     HNM2   single        1.017 0.020
CLG   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
CLG  H2       N      H            109.18 3.000
CLG  H2       N       CA          111.20 3.000
CLG  H        N       CA          110.70 3.000
CLG  HA       CA      C           106.09 3.000
CLG  HA       CA      CB          108.32 3.000
CLG   C       CA      CB          107.74 3.000
CLG  HA       CA      N           107.28 3.000
CLG   C       CA      N           113.49 3.000
CLG   CB      CA      N           113.55 3.000
CLG  HB3      CB     HB2          107.71 3.000
CLG  HB3      CB      CG          109.82 3.000
CLG  HB2      CB      CG          109.90 3.000
CLG  HB3      CB      CA          107.70 3.000
CLG  HB2      CB      CA          110.04 3.000
CLG   CG      CB      CA          111.57 3.000
CLG  HG3      CG     HG2          107.23 3.000
CLG  HG3      CG      CD          110.02 3.000
CLG  HG2      CG      CD          109.72 3.000
CLG  HG3      CG      CB          109.20 3.000
CLG  HG2      CG      CB          109.89 3.000
CLG   CD      CG      CB          110.71 3.000
CLG  HD3      CD     HD2          107.35 3.000
CLG  HD3      CD      CE          107.26 3.000
CLG  HD2      CD      CE          110.21 3.000
CLG  HD3      CD      CG          109.59 3.000
CLG  HD2      CD      CG          109.84 3.000
CLG   CE      CD      CG          112.43 3.000
CLG  HE3      CE     HE2          108.02 3.000
CLG  HE3      CE      NZ          109.05 3.000
CLG  HE2      CE      NZ          107.64 3.000
CLG  HE3      CE      CD          108.59 3.000
CLG  HE2      CE      CD          108.36 3.000
CLG   NZ      CE      CD          114.98 3.000
CLG  HZ       NZ      CH          119.17 3.000
CLG  HZ       NZ      CE          117.11 3.000
CLG   CH      NZ      CE          123.72 3.000
CLG   CI      CH      OI          120.76 3.000
CLG   CI      CH      NZ          116.73 3.000
CLG   OI      CH      NZ          122.51 3.000
CLG  HI2      CI     HI1          108.42 3.000
CLG  HI2      CI      NJ          108.65 3.000
CLG  HI1      CI      NJ          109.63 3.000
CLG  HI2      CI      CH          105.94 3.000
CLG  HI1      CI      CH          111.31 3.000
CLG   NJ      CI      CH          112.70 3.000
CLG  HNJ      NJ      CK          119.76 3.000
CLG  HNJ      NJ      CI          116.72 3.000
CLG   CK      NJ      CI          123.52 3.000
CLG   CL      CK      OL          121.86 3.000
CLG   CL      CK      NJ          116.33 3.000
CLG   OL      CK      NJ          121.80 3.000
CLG   OXT     C       O           117.06 3.000
CLG   OXT     C       CA          114.52 3.000
CLG   O       C       CA          128.42 3.000
CLG  HL2      CL     HL1          110.93 3.000
CLG  HL2      CL      OM          102.85 3.000
CLG  HL1      CL      OM          111.71 3.000
CLG  HL2      CL      CK          110.87 3.000
CLG  HL1      CL      CK          110.05 3.000
CLG   OM      CL      CK          110.26 3.000
CLG   NM      OM      CL          113.87 3.000
CLG  HNM2     NM     HNM1         107.28 3.000
CLG  HNM2     NM      OM          104.59 3.000
CLG  HNM1     NM      OM          107.67 3.000
CLG  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
CLG CONST_01       OI      CH      NZ      CE            0.12   0.0 0
CLG CONST_02       CI      CH      NZ      CE         -179.97   0.0 0
CLG CONST_03       OL      CK      NJ      CI           -0.12   0.0 0
CLG CONST_04       CL      CK      NJ      CI          179.97   0.0 0
CLG CONST_05      HZ       NZ      CH      OI          180.00   0.0 0
CLG CONST_06      HNJ      NJ      CK      OL          180.00   0.0 0
CLG CONST_07       HXT     OXT     C       CA         -180.00   0.0 0
CLG Var_01         CD      CG      CB      CA         -173.09  30.0 3
CLG Var_02         CE      CD      CG      CB         -169.47  30.0 3
CLG Var_03         NZ      CE      CD      CG          -65.35  30.0 3
CLG Var_04         CH      NZ      CE      CD         -100.22  30.0 3
CLG Var_05         NJ      CI      CH      NZ         -153.16  30.0 3
CLG Var_06         CK      NJ      CI      CH          102.78  30.0 3
CLG Var_07         OM      CL      CK      NJ          171.87  30.0 3
CLG Var_08        HNM1     NM      OM      CL          -90.47  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
CLG 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
CLG plan-1     CE 0.020
CLG plan-1     NZ 0.020
CLG plan-1     CH 0.020
CLG plan-1     OI 0.020
CLG plan-1     CI 0.020
CLG plan-1     HZ 0.020
CLG plan-2     CI 0.020
CLG plan-2     NJ 0.020
CLG plan-2     CK 0.020
CLG plan-2     OL 0.020
CLG plan-2     CL 0.020
CLG plan-2    HNJ 0.020
CLG plan-3     CA 0.020
CLG plan-3      C 0.020
CLG plan-3      O 0.020
CLG plan-3    OXT 0.020
CLG plan-3    HXT 0.020
