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
ECQ      ECQ '(3S)-3-[(2S)-2-AMINO-3-HYDROXYBUTYL]' non-polymer        28  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ECQ
#
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
 ECQ           OAD    O    O         0.000      0.000    0.000    0.000
 ECQ           CD2    C    C         0.000     -0.394    1.142    0.104
 ECQ           NAH    N    NH1       0.000      0.046    2.030    1.012
 ECQ           HAH    H    H         0.000      0.758    1.834    1.701
 ECQ           CAE    C    CH2       0.000     -0.640    3.319    0.873
 ECQ           HAE1   H    H         0.000      0.063    4.153    0.930
 ECQ           HAE2   H    H         0.000     -1.411    3.443    1.637
 ECQ           CD1    C    CH2       0.000     -1.297    3.292   -0.524
 ECQ           HD11   H    H         0.000     -0.664    3.719   -1.305
 ECQ           HD12   H    H         0.000     -2.277    3.773   -0.548
 ECQ           CG     C    CH1       0.000     -1.461    1.773   -0.765
 ECQ           HG     H    H         0.000     -1.289    1.530   -1.823
 ECQ           CB     C    CH2       0.000     -2.852    1.309   -0.329
 ECQ           HB1    H    H         0.000     -3.611    1.860   -0.887
 ECQ           HB2    H    H         0.000     -2.979    1.498    0.739
 ECQ           CA     C    CH1       0.000     -3.000   -0.188   -0.605
 ECQ           HA     H    H         0.000     -2.783   -0.388   -1.664
 ECQ           N      N    NH2       0.000     -2.058   -0.937    0.238
 ECQ           HN2    H    H         0.000     -1.349   -1.525   -0.185
 ECQ           HN1    H    H         0.000     -2.111   -0.871    1.248
 ECQ           C      C    CH1       0.000     -4.430   -0.627   -0.284
 ECQ           H      H    H         0.000     -5.129   -0.133   -0.975
 ECQ           O      O    OH1       0.000     -4.751   -0.261    1.059
 ECQ           HO     H    H         0.000     -5.655   -0.539    1.261
 ECQ           CMK    C    CH3       0.000     -4.545   -2.145   -0.442
 ECQ           HMK3   H    H         0.000     -4.308   -2.417   -1.438
 ECQ           HMK2   H    H         0.000     -3.872   -2.622    0.223
 ECQ           HMK1   H    H         0.000     -5.535   -2.451   -0.220
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
 ECQ      OAD    n/a    CD2    START
 ECQ      CD2    OAD    NAH    .
 ECQ      NAH    CD2    CAE    .
 ECQ      HAH    NAH    .      .
 ECQ      CAE    NAH    CD1    .
 ECQ      HAE1   CAE    .      .
 ECQ      HAE2   CAE    .      .
 ECQ      CD1    CAE    CG     .
 ECQ      HD11   CD1    .      .
 ECQ      HD12   CD1    .      .
 ECQ      CG     CD1    CB     .
 ECQ      HG     CG     .      .
 ECQ      CB     CG     CA     .
 ECQ      HB1    CB     .      .
 ECQ      HB2    CB     .      .
 ECQ      CA     CB     C      .
 ECQ      HA     CA     .      .
 ECQ      N      CA     HN1    .
 ECQ      HN2    N      .      .
 ECQ      HN1    N      .      .
 ECQ      C      CA     CMK    .
 ECQ      H      C      .      .
 ECQ      O      C      HO     .
 ECQ      HO     O      .      .
 ECQ      CMK    C      HMK1   .
 ECQ      HMK3   CMK    .      .
 ECQ      HMK2   CMK    .      .
 ECQ      HMK1   CMK    .      END
 ECQ      CD2    CG     .    ADD
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
 ECQ      CD2    OAD       double      1.220    0.020
 ECQ      CD2    CG        single      1.500    0.020
 ECQ      NAH    CD2       single      1.330    0.020
 ECQ      CB     CG        single      1.524    0.020
 ECQ      HG     CG        single      1.099    0.020
 ECQ      CG     CD1       single      1.524    0.020
 ECQ      CD1    CAE       single      1.524    0.020
 ECQ      HD11   CD1       single      1.092    0.020
 ECQ      HD12   CD1       single      1.092    0.020
 ECQ      CAE    NAH       single      1.450    0.020
 ECQ      HAE1   CAE       single      1.092    0.020
 ECQ      HAE2   CAE       single      1.092    0.020
 ECQ      HAH    NAH       single      1.010    0.020
 ECQ      CA     CB        single      1.524    0.020
 ECQ      HB1    CB        single      1.092    0.020
 ECQ      HB2    CB        single      1.092    0.020
 ECQ      N      CA        single      1.450    0.020
 ECQ      HA     CA        single      1.099    0.020
 ECQ      C      CA        single      1.524    0.020
 ECQ      HN1    N         single      1.010    0.020
 ECQ      HN2    N         single      1.010    0.020
 ECQ      O      C         single      1.432    0.020
 ECQ      CMK    C         single      1.524    0.020
 ECQ      H      C         single      1.099    0.020
 ECQ      HO     O         single      0.967    0.020
 ECQ      HMK1   CMK       single      1.059    0.020
 ECQ      HMK2   CMK       single      1.059    0.020
 ECQ      HMK3   CMK       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
 ECQ      OAD    CD2    NAH     123.000    3.000
 ECQ      OAD    CD2    CG      120.500    3.000
 ECQ      NAH    CD2    CG      116.500    3.000
 ECQ      CD2    NAH    HAH     120.000    3.000
 ECQ      CD2    NAH    CAE     121.500    3.000
 ECQ      HAH    NAH    CAE     118.500    3.000
 ECQ      NAH    CAE    HAE1    109.470    3.000
 ECQ      NAH    CAE    HAE2    109.470    3.000
 ECQ      NAH    CAE    CD1     112.000    3.000
 ECQ      HAE1   CAE    HAE2    107.900    3.000
 ECQ      HAE1   CAE    CD1     109.470    3.000
 ECQ      HAE2   CAE    CD1     109.470    3.000
 ECQ      CAE    CD1    HD11    109.470    3.000
 ECQ      CAE    CD1    HD12    109.470    3.000
 ECQ      CAE    CD1    CG      111.000    3.000
 ECQ      HD11   CD1    HD12    107.900    3.000
 ECQ      HD11   CD1    CG      109.470    3.000
 ECQ      HD12   CD1    CG      109.470    3.000
 ECQ      CD1    CG     HG      108.340    3.000
 ECQ      CD1    CG     CB      109.470    3.000
 ECQ      CD1    CG     CD2     109.470    3.000
 ECQ      HG     CG     CB      108.340    3.000
 ECQ      HG     CG     CD2     108.810    3.000
 ECQ      CB     CG     CD2     109.470    3.000
 ECQ      CG     CB     HB1     109.470    3.000
 ECQ      CG     CB     HB2     109.470    3.000
 ECQ      CG     CB     CA      111.000    3.000
 ECQ      HB1    CB     HB2     107.900    3.000
 ECQ      HB1    CB     CA      109.470    3.000
 ECQ      HB2    CB     CA      109.470    3.000
 ECQ      CB     CA     HA      108.340    3.000
 ECQ      CB     CA     N       109.470    3.000
 ECQ      CB     CA     C       111.000    3.000
 ECQ      HA     CA     N       109.470    3.000
 ECQ      HA     CA     C       108.340    3.000
 ECQ      N      CA     C       109.470    3.000
 ECQ      CA     N      HN2     120.000    3.000
 ECQ      CA     N      HN1     120.000    3.000
 ECQ      HN2    N      HN1     120.000    3.000
 ECQ      CA     C      H       108.340    3.000
 ECQ      CA     C      O       109.470    3.000
 ECQ      CA     C      CMK     111.000    3.000
 ECQ      H      C      O       109.470    3.000
 ECQ      H      C      CMK     108.340    3.000
 ECQ      O      C      CMK     109.470    3.000
 ECQ      C      O      HO      109.470    3.000
 ECQ      C      CMK    HMK3    109.470    3.000
 ECQ      C      CMK    HMK2    109.470    3.000
 ECQ      C      CMK    HMK1    109.470    3.000
 ECQ      HMK3   CMK    HMK2    109.470    3.000
 ECQ      HMK3   CMK    HMK1    109.470    3.000
 ECQ      HMK2   CMK    HMK1    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
 ECQ      var_1    OAD    CD2    CG     CD1     -150.000   20.000   3
 ECQ      CONST_1  OAD    CD2    NAH    CAE      180.000    0.000   0
 ECQ      var_2    CD2    NAH    CAE    CD1      -30.000   20.000   3
 ECQ      var_3    NAH    CAE    CD1    CG        30.000   20.000   3
 ECQ      var_4    CAE    CD1    CG     CB        90.000   20.000   3
 ECQ      var_5    CD1    CG     CB     CA       178.765   20.000   3
 ECQ      var_6    CG     CB     CA     C       -175.037   20.000   3
 ECQ      var_7    CB     CA     N      HN1       59.972   20.000   1
 ECQ      var_8    CB     CA     C      CMK     -175.029   20.000   3
 ECQ      var_9    CA     C      O      HO       179.983   20.000   1
 ECQ      var_10   CA     C      CMK    HMK1     179.993   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
 ECQ      chir_01  CG     CD2    CD1    CB        positiv
 ECQ      chir_02  CA     CB     N      C         negativ
 ECQ      chir_03  C      CA     O      CMK       positiv
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
 ECQ      plan-1    CD2       0.020
 ECQ      plan-1    OAD       0.020
 ECQ      plan-1    CG        0.020
 ECQ      plan-1    NAH       0.020
 ECQ      plan-1    HAH       0.020
 ECQ      plan-2    NAH       0.020
 ECQ      plan-2    CD2       0.020
 ECQ      plan-2    CAE       0.020
 ECQ      plan-2    HAH       0.020
 ECQ      plan-3    N         0.020
 ECQ      plan-3    CA        0.020
 ECQ      plan-3    HN1       0.020
 ECQ      plan-3    HN2       0.020
# ------------------------------------------------------
