# 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 15:09:18 2012
#
#   Inital geometry file: a 70 line input string
#   Ligand name: (2S)-2,8-diaminooctanoic acid
#   Quantum optimisation: True
#   Method: AM1
#   Random seed: 3628800
#   SMILES string: NCCCCCC[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
HHK        HHK '(2S)-2,8-diaminooctanoic acid' L-peptide 30 12 .
2012-08-28 2012-08-28
;
CIF prepared directly in eLBOW
;
#
data_comp_HHK
#
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
HHK         N      N   NH2   .          0.0630   -1.4243   -2.7889
HHK         CA     C   CH1   .          1.2510   -1.6820   -3.5664
HHK         CB     C   CH2   .          1.7158   -3.1461   -3.5126
HHK         CG     C   CH2   .          2.1418   -3.5427   -2.1160
HHK         CD     C   CH2   .          2.6890   -4.9554   -2.1012
HHK         CE     C   CH2   .          3.1072   -5.3633   -0.7045
HHK         CZ     C   CH2   .          3.6497   -6.7757   -0.6887
HHK         CT     C   CH2   .          4.0624   -7.1664    0.7297
HHK         NH     N   NH2   .          4.6395   -8.4872    0.8153
HHK         C      C   C     .          1.1111   -1.2916   -5.0360
HHK         O      O   O     .          0.0877   -1.2513   -5.7262
HHK         OXT    O   OH1   .          2.2784   -0.9475   -5.6430
HHK        H       H   HNH2  .         -0.6660   -2.0716   -3.0158
HHK        H2      H   HNH2  .         -0.2656   -0.4902   -2.9424
HHK        HA      H   HCH1  .          2.0774   -1.0300   -3.1446
HHK        HB2     H   HCH2  .          0.8966   -3.8232   -3.8688
HHK        HB3     H   HCH2  .          2.5812   -3.2563   -4.2197
HHK        HG2     H   HCH2  .          1.2701   -3.4696   -1.4134
HHK        HG3     H   HCH2  .          2.9261   -2.8313   -1.7451
HHK        HD2     H   HCH2  .          3.5691   -5.0275   -2.7933
HHK        HD3     H   HCH2  .          1.9088   -5.6656   -2.4831
HHK        HE2     H   HCH2  .          3.8898   -4.6546   -0.3249
HHK        HE3     H   HCH2  .          2.2279   -5.2868   -0.0119
HHK        HZ2     H   HCH2  .          4.5318   -6.8502   -1.3764
HHK        HZ3     H   HCH2  .          2.8676   -7.4841   -1.0699
HHK        HT2     H   HCH2  .          3.1590   -7.0447    1.4009
HHK        HT1     H   HCH2  .          4.8421   -6.4374    1.0945
HHK        HH1     H   HNH2  .          4.0543   -9.1662    0.3720
HHK        HH2     H   HNH2  .          4.7764   -8.7451    1.7717
HHK        HXT     H   HOH1  .          2.1088   -0.7131   -6.5709
#
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
HHK   N       CA    single        1.443 0.020
HHK   N      H      single        1.001 0.020
HHK   N      H2     single        1.002 0.020
HHK   CA      CB    single        1.537 0.020
HHK   CA      C     single        1.527 0.020
HHK   CA     HA     single        1.134 0.020
HHK   CB      CG    single        1.513 0.020
HHK   CB     HB2    single        1.121 0.020
HHK   CB     HB3    single        1.123 0.020
HHK   CG      CD    single        1.515 0.020
HHK   CG     HG2    single        1.122 0.020
HHK   CG     HG3    single        1.122 0.020
HHK   CD      CE    single        1.514 0.020
HHK   CD     HD2    single        1.122 0.020
HHK   CD     HD3    single        1.122 0.020
HHK   CE      CZ    single        1.513 0.020
HHK   CE     HE2    single        1.122 0.020
HHK   CE     HE3    single        1.122 0.020
HHK   CZ      CT    single        1.528 0.020
HHK   CZ     HZ2    single        1.121 0.020
HHK   CZ     HZ3    single        1.122 0.020
HHK   CT      NH    single        1.444 0.020
HHK   CT     HT2    single        1.132 0.020
HHK   CT     HT1    single        1.128 0.020
HHK   NH     HH1    single        1.000 0.020
HHK   NH     HH2    single        1.000 0.020
HHK   C       O     double        1.235 0.020
HHK   C       OXT   single        1.360 0.020
HHK   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
HHK  H2       N      H            109.22 3.000
HHK  H2       N       CA          110.73 3.000
HHK  H        N       CA          111.22 3.000
HHK  HA       CA      C           106.13 3.000
HHK  HA       CA      CB          108.32 3.000
HHK   C       CA      CB          107.75 3.000
HHK  HA       CA      N           107.27 3.000
HHK   C       CA      N           113.42 3.000
HHK   CB      CA      N           113.59 3.000
HHK  HB3      CB     HB2          107.69 3.000
HHK  HB3      CB      CG          109.79 3.000
HHK  HB2      CB      CG          109.92 3.000
HHK  HB3      CB      CA          107.73 3.000
HHK  HB2      CB      CA          110.08 3.000
HHK   CG      CB      CA          111.54 3.000
HHK  HG3      CG     HG2          107.14 3.000
HHK  HG3      CG      CD          109.60 3.000
HHK  HG2      CG      CD          109.59 3.000
HHK  HG3      CG      CB          109.62 3.000
HHK  HG2      CG      CB          110.01 3.000
HHK   CD      CG      CB          110.80 3.000
HHK  HD3      CD     HD2          107.15 3.000
HHK  HD3      CD      CE          109.60 3.000
HHK  HD2      CD      CE          109.57 3.000
HHK  HD3      CD      CG          109.62 3.000
HHK  HD2      CD      CG          109.71 3.000
HHK   CE      CD      CG          111.10 3.000
HHK  HE3      CE     HE2          107.14 3.000
HHK  HE3      CE      CZ          109.77 3.000
HHK  HE2      CE      CZ          109.64 3.000
HHK  HE3      CE      CD          109.55 3.000
HHK  HE2      CE      CD          109.55 3.000
HHK   CZ      CE      CD          111.11 3.000
HHK  HZ3      CZ     HZ2          107.34 3.000
HHK  HZ3      CZ      CT          110.01 3.000
HHK  HZ2      CZ      CT          109.87 3.000
HHK  HZ3      CZ      CE          109.63 3.000
HHK  HZ2      CZ      CE          109.74 3.000
HHK   CT      CZ      CE          110.20 3.000
HHK  HT1      CT     HT2          106.88 3.000
HHK  HT1      CT      NH          107.20 3.000
HHK  HT2      CT      NH          112.46 3.000
HHK  HT1      CT      CZ          108.76 3.000
HHK  HT2      CT      CZ          107.90 3.000
HHK   NH      CT      CZ          113.38 3.000
HHK  HH2      NH     HH1          109.21 3.000
HHK  HH2      NH      CT          110.32 3.000
HHK  HH1      NH      CT          111.16 3.000
HHK   OXT     C       O           116.97 3.000
HHK   OXT     C       CA          114.55 3.000
HHK   O       C       CA          128.47 3.000
HHK  HXT      OXT     C           109.71 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
HHK CONST_01       HXT     OXT     C       CA          180.00   0.0 0
HHK Var_01         CD      CG      CB      CA         -175.96  30.0 3
HHK Var_02         CE      CD      CG      CB         -179.55  30.0 3
HHK Var_03         CZ      CE      CD      CG          179.82  30.0 3
HHK Var_04         CT      CZ      CE      CD         -179.89  30.0 3
HHK Var_05         NH      CT      CZ      CE         -177.75  30.0 3
HHK Var_06        HH1      NH      CT      CZ          -50.96  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
HHK 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
HHK plan-1     CA 0.020
HHK plan-1      C 0.020
HHK plan-1      O 0.020
HHK plan-1    OXT 0.020
HHK plan-1    HXT 0.020
