global_
_lib_name         ?
_lib_version      ?
_lib_update       ?
# ------------------------------------------------
#
# ---   LIST OF MONOMERS ---
#
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
HC5      HC5 '(R)-3-CARBOXY-2-(HEXANOYLOXY)-N,N,N-' non-polymer        43  18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HC5
#
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
 HC5           OAS    O    OC       -0.500      0.000    0.000    0.000
 HC5           CAR    C    C         0.000     -0.423   -0.937    0.712
 HC5           OAL    O    OC       -0.500      0.303   -1.932    0.934
 HC5           CAQ    C    CH2       0.000     -1.808   -0.868    1.303
 HC5           HAQ1   H    H         0.000     -1.736   -0.808    2.391
 HC5           HAQ2   H    H         0.000     -2.367   -1.763    1.026
 HC5           CAP    C    CH1       0.000     -2.528    0.371    0.770
 HC5           HAP    H    H         0.000     -1.940    1.276    0.976
 HC5           CAO    C    CH2       0.000     -3.912    0.474    1.415
 HC5           HAO1   H    H         0.000     -3.813    0.414    2.501
 HC5           HAO2   H    H         0.000     -4.539   -0.348    1.062
 HC5           NAN    N    NT        1.000     -4.530    1.755    1.048
 HC5           CAM    C    CH3       0.000     -3.712    2.859    1.568
 HC5           HAM3   H    H         0.000     -4.157    3.783    1.304
 HC5           HAM2   H    H         0.000     -3.648    2.786    2.622
 HC5           HAM1   H    H         0.000     -2.740    2.805    1.151
 HC5           CAJ    C    CH3       0.000     -5.878    1.832    1.627
 HC5           HAJ3   H    H         0.000     -6.323    2.756    1.362
 HC5           HAJ2   H    H         0.000     -6.468    1.036    1.253
 HC5           HAJ1   H    H         0.000     -5.814    1.760    2.681
 HC5           CAT    C    CH3       0.000     -4.617    1.856   -0.414
 HC5           HAT3   H    H         0.000     -5.213    2.692   -0.675
 HC5           HAT2   H    H         0.000     -3.645    1.976   -0.818
 HC5           HAT1   H    H         0.000     -5.055    0.974   -0.803
 HC5           OAK    O    O2       -0.500     -2.717    0.193   -0.707
 HC5           CAH    C    C         0.000     -3.326   -0.780   -1.204
 HC5           OAI    O    O        -0.500     -3.736   -1.704   -0.467
 HC5           CAG    C    CH2       0.000     -3.567   -0.839   -2.691
 HC5           HAG1   H    H         0.000     -2.609   -0.830   -3.215
 HC5           HAG2   H    H         0.000     -4.157    0.027   -2.998
 HC5           CAF    C    CH2       0.000     -4.325   -2.123   -3.034
 HC5           HAF1   H    H         0.000     -5.283   -2.131   -2.509
 HC5           HAF2   H    H         0.000     -3.735   -2.988   -2.725
 HC5           CAE    C    CH2       0.000     -4.569   -2.183   -4.543
 HC5           HAE1   H    H         0.000     -3.611   -2.175   -5.067
 HC5           HAE2   H    H         0.000     -5.158   -1.317   -4.851
 HC5           CAD    C    CH2       0.000     -5.329   -3.466   -4.887
 HC5           HAD1   H    H         0.000     -6.286   -3.473   -4.362
 HC5           HAD2   H    H         0.000     -4.739   -4.332   -4.577
 HC5           CAC    C    CH3       0.000     -5.572   -3.526   -6.396
 HC5           HAC3   H    H         0.000     -6.146   -2.687   -6.698
 HC5           HAC2   H    H         0.000     -4.644   -3.519   -6.908
 HC5           HAC1   H    H         0.000     -6.098   -4.415   -6.637
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
 HC5      OAS    n/a    CAR    START
 HC5      CAR    OAS    CAQ    .
 HC5      OAL    CAR    .      .
 HC5      CAQ    CAR    CAP    .
 HC5      HAQ1   CAQ    .      .
 HC5      HAQ2   CAQ    .      .
 HC5      CAP    CAQ    OAK    .
 HC5      HAP    CAP    .      .
 HC5      CAO    CAP    NAN    .
 HC5      HAO1   CAO    .      .
 HC5      HAO2   CAO    .      .
 HC5      NAN    CAO    CAT    .
 HC5      CAM    NAN    HAM1   .
 HC5      HAM3   CAM    .      .
 HC5      HAM2   CAM    .      .
 HC5      HAM1   CAM    .      .
 HC5      CAJ    NAN    HAJ1   .
 HC5      HAJ3   CAJ    .      .
 HC5      HAJ2   CAJ    .      .
 HC5      HAJ1   CAJ    .      .
 HC5      CAT    NAN    HAT1   .
 HC5      HAT3   CAT    .      .
 HC5      HAT2   CAT    .      .
 HC5      HAT1   CAT    .      .
 HC5      OAK    CAP    CAH    .
 HC5      CAH    OAK    CAG    .
 HC5      OAI    CAH    .      .
 HC5      CAG    CAH    CAF    .
 HC5      HAG1   CAG    .      .
 HC5      HAG2   CAG    .      .
 HC5      CAF    CAG    CAE    .
 HC5      HAF1   CAF    .      .
 HC5      HAF2   CAF    .      .
 HC5      CAE    CAF    CAD    .
 HC5      HAE1   CAE    .      .
 HC5      HAE2   CAE    .      .
 HC5      CAD    CAE    CAC    .
 HC5      HAD1   CAD    .      .
 HC5      HAD2   CAD    .      .
 HC5      CAC    CAD    HAC1   .
 HC5      HAC3   CAC    .      .
 HC5      HAC2   CAC    .      .
 HC5      HAC1   CAC    .      END
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
 HC5      CAC    CAD       single      1.513    0.020
 HC5      HAC1   CAC       single      1.059    0.020
 HC5      HAC2   CAC       single      1.059    0.020
 HC5      HAC3   CAC       single      1.059    0.020
 HC5      CAD    CAE       single      1.524    0.020
 HC5      HAD1   CAD       single      1.092    0.020
 HC5      HAD2   CAD       single      1.092    0.020
 HC5      CAE    CAF       single      1.524    0.020
 HC5      HAE1   CAE       single      1.092    0.020
 HC5      HAE2   CAE       single      1.092    0.020
 HC5      CAF    CAG       single      1.524    0.020
 HC5      HAF1   CAF       single      1.092    0.020
 HC5      HAF2   CAF       single      1.092    0.020
 HC5      CAG    CAH       single      1.510    0.020
 HC5      HAG1   CAG       single      1.092    0.020
 HC5      HAG2   CAG       single      1.092    0.020
 HC5      OAI    CAH       deloc       1.220    0.020
 HC5      CAH    OAK       deloc       1.454    0.020
 HC5      OAK    CAP       single      1.426    0.020
 HC5      CAP    CAQ       single      1.524    0.020
 HC5      CAO    CAP       single      1.524    0.020
 HC5      HAP    CAP       single      1.099    0.020
 HC5      CAQ    CAR       single      1.510    0.020
 HC5      HAQ1   CAQ       single      1.092    0.020
 HC5      HAQ2   CAQ       single      1.092    0.020
 HC5      OAL    CAR       deloc       1.250    0.020
 HC5      CAR    OAS       deloc       1.250    0.020
 HC5      NAN    CAO       single      1.469    0.020
 HC5      HAO1   CAO       single      1.092    0.020
 HC5      HAO2   CAO       single      1.092    0.020
 HC5      CAT    NAN       single      1.469    0.020
 HC5      CAJ    NAN       single      1.469    0.020
 HC5      CAM    NAN       single      1.469    0.020
 HC5      HAT1   CAT       single      1.059    0.020
 HC5      HAT2   CAT       single      1.059    0.020
 HC5      HAT3   CAT       single      1.059    0.020
 HC5      HAJ1   CAJ       single      1.059    0.020
 HC5      HAJ2   CAJ       single      1.059    0.020
 HC5      HAJ3   CAJ       single      1.059    0.020
 HC5      HAM1   CAM       single      1.059    0.020
 HC5      HAM2   CAM       single      1.059    0.020
 HC5      HAM3   CAM       single      1.059    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
 HC5      OAS    CAR    OAL     123.000    3.000
 HC5      OAS    CAR    CAQ     118.500    3.000
 HC5      OAL    CAR    CAQ     118.500    3.000
 HC5      CAR    CAQ    HAQ1    109.470    3.000
 HC5      CAR    CAQ    HAQ2    109.470    3.000
 HC5      CAR    CAQ    CAP     109.470    3.000
 HC5      HAQ1   CAQ    HAQ2    107.900    3.000
 HC5      HAQ1   CAQ    CAP     109.470    3.000
 HC5      HAQ2   CAQ    CAP     109.470    3.000
 HC5      CAQ    CAP    HAP     108.340    3.000
 HC5      CAQ    CAP    CAO     109.470    3.000
 HC5      CAQ    CAP    OAK     109.470    3.000
 HC5      HAP    CAP    CAO     108.340    3.000
 HC5      HAP    CAP    OAK     109.470    3.000
 HC5      CAO    CAP    OAK     109.470    3.000
 HC5      CAP    CAO    HAO1    109.470    3.000
 HC5      CAP    CAO    HAO2    109.470    3.000
 HC5      CAP    CAO    NAN     109.500    3.000
 HC5      HAO1   CAO    HAO2    107.900    3.000
 HC5      HAO1   CAO    NAN     109.470    3.000
 HC5      HAO2   CAO    NAN     109.470    3.000
 HC5      CAO    NAN    CAM     109.470    3.000
 HC5      CAO    NAN    CAJ     109.470    3.000
 HC5      CAO    NAN    CAT     109.470    3.000
 HC5      CAM    NAN    CAJ     109.470    3.000
 HC5      CAM    NAN    CAT     109.470    3.000
 HC5      CAJ    NAN    CAT     109.470    3.000
 HC5      NAN    CAM    HAM3    109.470    3.000
 HC5      NAN    CAM    HAM2    109.470    3.000
 HC5      NAN    CAM    HAM1    109.470    3.000
 HC5      HAM3   CAM    HAM2    109.470    3.000
 HC5      HAM3   CAM    HAM1    109.470    3.000
 HC5      HAM2   CAM    HAM1    109.470    3.000
 HC5      NAN    CAJ    HAJ3    109.470    3.000
 HC5      NAN    CAJ    HAJ2    109.470    3.000
 HC5      NAN    CAJ    HAJ1    109.470    3.000
 HC5      HAJ3   CAJ    HAJ2    109.470    3.000
 HC5      HAJ3   CAJ    HAJ1    109.470    3.000
 HC5      HAJ2   CAJ    HAJ1    109.470    3.000
 HC5      NAN    CAT    HAT3    109.470    3.000
 HC5      NAN    CAT    HAT2    109.470    3.000
 HC5      NAN    CAT    HAT1    109.470    3.000
 HC5      HAT3   CAT    HAT2    109.470    3.000
 HC5      HAT3   CAT    HAT1    109.470    3.000
 HC5      HAT2   CAT    HAT1    109.470    3.000
 HC5      CAP    OAK    CAH     111.800    3.000
 HC5      OAK    CAH    OAI     119.000    3.000
 HC5      OAK    CAH    CAG     120.000    3.000
 HC5      OAI    CAH    CAG     120.500    3.000
 HC5      CAH    CAG    HAG1    109.470    3.000
 HC5      CAH    CAG    HAG2    109.470    3.000
 HC5      CAH    CAG    CAF     109.470    3.000
 HC5      HAG1   CAG    HAG2    107.900    3.000
 HC5      HAG1   CAG    CAF     109.470    3.000
 HC5      HAG2   CAG    CAF     109.470    3.000
 HC5      CAG    CAF    HAF1    109.470    3.000
 HC5      CAG    CAF    HAF2    109.470    3.000
 HC5      CAG    CAF    CAE     111.000    3.000
 HC5      HAF1   CAF    HAF2    107.900    3.000
 HC5      HAF1   CAF    CAE     109.470    3.000
 HC5      HAF2   CAF    CAE     109.470    3.000
 HC5      CAF    CAE    HAE1    109.470    3.000
 HC5      CAF    CAE    HAE2    109.470    3.000
 HC5      CAF    CAE    CAD     111.000    3.000
 HC5      HAE1   CAE    HAE2    107.900    3.000
 HC5      HAE1   CAE    CAD     109.470    3.000
 HC5      HAE2   CAE    CAD     109.470    3.000
 HC5      CAE    CAD    HAD1    109.470    3.000
 HC5      CAE    CAD    HAD2    109.470    3.000
 HC5      CAE    CAD    CAC     111.000    3.000
 HC5      HAD1   CAD    HAD2    107.900    3.000
 HC5      HAD1   CAD    CAC     109.470    3.000
 HC5      HAD2   CAD    CAC     109.470    3.000
 HC5      CAD    CAC    HAC3    109.470    3.000
 HC5      CAD    CAC    HAC2    109.470    3.000
 HC5      CAD    CAC    HAC1    109.470    3.000
 HC5      HAC3   CAC    HAC2    109.470    3.000
 HC5      HAC3   CAC    HAC1    109.470    3.000
 HC5      HAC2   CAC    HAC1    109.470    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
 HC5      var_1    OAS    CAR    CAQ    CAP        5.640   20.000   3
 HC5      var_2    CAR    CAQ    CAP    OAK       65.044   20.000   3
 HC5      var_3    CAQ    CAP    CAO    NAN      172.233   20.000   3
 HC5      var_4    CAP    CAO    NAN    CAT       57.888   20.000   1
 HC5      var_5    CAO    NAN    CAM    HAM1      60.058   20.000   1
 HC5      var_6    CAO    NAN    CAJ    HAJ1      59.993   20.000   1
 HC5      var_7    CAO    NAN    CAT    HAT1      49.916   20.000   1
 HC5      var_8    CAQ    CAP    OAK    CAH       57.434   20.000   1
 HC5      var_9    CAP    OAK    CAH    CAG      175.400   20.000   1
 HC5      var_10   OAK    CAH    CAG    CAF      179.983   20.000   3
 HC5      var_11   CAH    CAG    CAF    CAE     -179.977   20.000   3
 HC5      var_12   CAG    CAF    CAE    CAD     -179.961   20.000   3
 HC5      var_13   CAF    CAE    CAD    CAC      180.000   20.000   3
 HC5      var_14   CAE    CAD    CAC    HAC1     179.949   20.000   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
 HC5      chir_01  CAP    OAK    CAQ    CAO       positiv
 HC5      chir_02  NAN    CAO    CAT    CAJ       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
 HC5      plan-1    CAH       0.020
 HC5      plan-1    CAG       0.020
 HC5      plan-1    OAI       0.020
 HC5      plan-1    OAK       0.020
 HC5      plan-2    CAR       0.020
 HC5      plan-2    CAQ       0.020
 HC5      plan-2    OAL       0.020
 HC5      plan-2    OAS       0.020
# ------------------------------------------------------
