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
LQZ      LQZ '2-(diethylamino)-N-(2,6-dimethylphen' non-polymer        39  17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LQZ
#
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
 LQZ           O      O    O         0.000      0.000    0.000    0.000
 LQZ           C      C    C         0.000     -0.586    0.752    0.749
 LQZ           CA     C    CH2       0.000      0.181    1.786    1.533
 LQZ           HA     H    H         0.000      0.030    1.618    2.601
 LQZ           HAA    H    H         0.000     -0.177    2.783    1.268
 LQZ           N      N    NT        0.000      1.612    1.678    1.216
 LQZ           CAJ    C    CH2       0.000      2.417    2.501    2.128
 LQZ           HAJ    H    H         0.000      1.944    3.478    2.249
 LQZ           HAJA   H    H         0.000      3.418    2.631    1.713
 LQZ           CAB    C    CH3       0.000      2.513    1.807    3.489
 LQZ           HABB   H    H         0.000      3.037    0.891    3.386
 LQZ           HABA   H    H         0.000      3.031    2.431    4.172
 LQZ           HAB    H    H         0.000      1.539    1.614    3.861
 LQZ           CAI    C    CH2       0.000      1.868    2.040   -0.185
 LQZ           HAI    H    H         0.000      1.815    3.125   -0.295
 LQZ           HAIA   H    H         0.000      1.117    1.572   -0.825
 LQZ           CAA    C    CH3       0.000      3.261    1.552   -0.590
 LQZ           HAAC   H    H         0.000      3.411    1.719   -1.626
 LQZ           HAAB   H    H         0.000      3.999    2.081   -0.041
 LQZ           HAAA   H    H         0.000      3.350    0.515   -0.386
 LQZ           NAL    N    NH1       0.000     -1.926    0.668    0.876
 LQZ           HNAL   H    H         0.000     -2.405    1.236    1.560
 LQZ           CAP    C    CR6       0.000     -2.652   -0.207    0.061
 LQZ           CAN    C    CR6       0.000     -2.309   -1.551    0.003
 LQZ           CAG    C    CR16      0.000     -3.027   -2.413   -0.803
 LQZ           HAG    H    H         0.000     -2.760   -3.461   -0.849
 LQZ           CAC    C    CH3       0.000     -1.153   -2.071    0.819
 LQZ           HACB   H    H         0.000     -0.995   -1.436    1.652
 LQZ           HACA   H    H         0.000     -1.371   -3.050    1.158
 LQZ           HAC    H    H         0.000     -0.279   -2.092    0.220
 LQZ           CAO    C    CR6       0.000     -3.718    0.267   -0.693
 LQZ           CAD    C    CH3       0.000     -4.094    1.725   -0.633
 LQZ           HADB   H    H         0.000     -3.218    2.311   -0.528
 LQZ           HADA   H    H         0.000     -4.596    1.997   -1.525
 LQZ           HAD    H    H         0.000     -4.732    1.891    0.195
 LQZ           CAH    C    CR16      0.000     -4.433   -0.598   -1.497
 LQZ           HAH    H    H         0.000     -5.264   -0.229   -2.085
 LQZ           CAF    C    CR16      0.000     -4.089   -1.938   -1.552
 LQZ           HAF    H    H         0.000     -4.651   -2.615   -2.182
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
 LQZ      O      n/a    C      START
 LQZ      C      O      NAL    .
 LQZ      CA     C      N      .
 LQZ      HA     CA     .      .
 LQZ      HAA    CA     .      .
 LQZ      N      CA     CAI    .
 LQZ      CAJ    N      CAB    .
 LQZ      HAJ    CAJ    .      .
 LQZ      HAJA   CAJ    .      .
 LQZ      CAB    CAJ    HAB    .
 LQZ      HABB   CAB    .      .
 LQZ      HABA   CAB    .      .
 LQZ      HAB    CAB    .      .
 LQZ      CAI    N      CAA    .
 LQZ      HAI    CAI    .      .
 LQZ      HAIA   CAI    .      .
 LQZ      CAA    CAI    HAAA   .
 LQZ      HAAC   CAA    .      .
 LQZ      HAAB   CAA    .      .
 LQZ      HAAA   CAA    .      .
 LQZ      NAL    C      CAP    .
 LQZ      HNAL   NAL    .      .
 LQZ      CAP    NAL    CAO    .
 LQZ      CAN    CAP    CAC    .
 LQZ      CAG    CAN    HAG    .
 LQZ      HAG    CAG    .      .
 LQZ      CAC    CAN    HAC    .
 LQZ      HACB   CAC    .      .
 LQZ      HACA   CAC    .      .
 LQZ      HAC    CAC    .      .
 LQZ      CAO    CAP    CAH    .
 LQZ      CAD    CAO    HAD    .
 LQZ      HADB   CAD    .      .
 LQZ      HADA   CAD    .      .
 LQZ      HAD    CAD    .      .
 LQZ      CAH    CAO    CAF    .
 LQZ      HAH    CAH    .      .
 LQZ      CAF    CAH    HAF    .
 LQZ      HAF    CAF    .      END
 LQZ      CAF    CAG    .    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
 LQZ      C      O         double      1.220    0.020
 LQZ      CA     C         single      1.510    0.020
 LQZ      NAL    C         single      1.330    0.020
 LQZ      N      CA        single      1.469    0.020
 LQZ      CAI    N         single      1.469    0.020
 LQZ      CAJ    N         single      1.469    0.020
 LQZ      CAA    CAI       single      1.513    0.020
 LQZ      CAB    CAJ       single      1.513    0.020
 LQZ      CAC    CAN       single      1.506    0.020
 LQZ      CAD    CAO       single      1.506    0.020
 LQZ      CAF    CAG       double      1.390    0.020
 LQZ      CAF    CAH       single      1.390    0.020
 LQZ      CAG    CAN       single      1.390    0.020
 LQZ      CAH    CAO       double      1.390    0.020
 LQZ      CAP    NAL       single      1.350    0.020
 LQZ      CAN    CAP       double      1.487    0.020
 LQZ      CAO    CAP       single      1.487    0.020
 LQZ      HA     CA        single      1.092    0.020
 LQZ      HAA    CA        single      1.092    0.020
 LQZ      HAAA   CAA       single      1.059    0.020
 LQZ      HAAB   CAA       single      1.059    0.020
 LQZ      HAAC   CAA       single      1.059    0.020
 LQZ      HAB    CAB       single      1.059    0.020
 LQZ      HABA   CAB       single      1.059    0.020
 LQZ      HABB   CAB       single      1.059    0.020
 LQZ      HAC    CAC       single      1.059    0.020
 LQZ      HACA   CAC       single      1.059    0.020
 LQZ      HACB   CAC       single      1.059    0.020
 LQZ      HAD    CAD       single      1.059    0.020
 LQZ      HADA   CAD       single      1.059    0.020
 LQZ      HADB   CAD       single      1.059    0.020
 LQZ      HAF    CAF       single      1.083    0.020
 LQZ      HAG    CAG       single      1.083    0.020
 LQZ      HAH    CAH       single      1.083    0.020
 LQZ      HAI    CAI       single      1.092    0.020
 LQZ      HAIA   CAI       single      1.092    0.020
 LQZ      HAJ    CAJ       single      1.092    0.020
 LQZ      HAJA   CAJ       single      1.092    0.020
 LQZ      HNAL   NAL       single      1.010    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
 LQZ      O      C      CA      120.500    3.000
 LQZ      O      C      NAL     123.000    3.000
 LQZ      CA     C      NAL     116.500    3.000
 LQZ      C      CA     HA      109.470    3.000
 LQZ      C      CA     HAA     109.470    3.000
 LQZ      C      CA     N       109.500    3.000
 LQZ      HA     CA     HAA     107.900    3.000
 LQZ      HA     CA     N       109.470    3.000
 LQZ      HAA    CA     N       109.470    3.000
 LQZ      CA     N      CAJ     109.470    3.000
 LQZ      CA     N      CAI     109.470    3.000
 LQZ      CAJ    N      CAI     109.470    3.000
 LQZ      N      CAJ    HAJ     109.470    3.000
 LQZ      N      CAJ    HAJA    109.470    3.000
 LQZ      N      CAJ    CAB     109.500    3.000
 LQZ      HAJ    CAJ    HAJA    107.900    3.000
 LQZ      HAJ    CAJ    CAB     109.470    3.000
 LQZ      HAJA   CAJ    CAB     109.470    3.000
 LQZ      CAJ    CAB    HABB    109.470    3.000
 LQZ      CAJ    CAB    HABA    109.470    3.000
 LQZ      CAJ    CAB    HAB     109.470    3.000
 LQZ      HABB   CAB    HABA    109.470    3.000
 LQZ      HABB   CAB    HAB     109.470    3.000
 LQZ      HABA   CAB    HAB     109.470    3.000
 LQZ      N      CAI    HAI     109.470    3.000
 LQZ      N      CAI    HAIA    109.470    3.000
 LQZ      N      CAI    CAA     109.500    3.000
 LQZ      HAI    CAI    HAIA    107.900    3.000
 LQZ      HAI    CAI    CAA     109.470    3.000
 LQZ      HAIA   CAI    CAA     109.470    3.000
 LQZ      CAI    CAA    HAAC    109.470    3.000
 LQZ      CAI    CAA    HAAB    109.470    3.000
 LQZ      CAI    CAA    HAAA    109.470    3.000
 LQZ      HAAC   CAA    HAAB    109.470    3.000
 LQZ      HAAC   CAA    HAAA    109.470    3.000
 LQZ      HAAB   CAA    HAAA    109.470    3.000
 LQZ      C      NAL    HNAL    120.000    3.000
 LQZ      C      NAL    CAP     120.000    3.000
 LQZ      HNAL   NAL    CAP     120.000    3.000
 LQZ      NAL    CAP    CAN     120.000    3.000
 LQZ      NAL    CAP    CAO     120.000    3.000
 LQZ      CAN    CAP    CAO     120.000    3.000
 LQZ      CAP    CAN    CAG     120.000    3.000
 LQZ      CAP    CAN    CAC     120.000    3.000
 LQZ      CAG    CAN    CAC     120.000    3.000
 LQZ      CAN    CAG    HAG     120.000    3.000
 LQZ      CAN    CAG    CAF     120.000    3.000
 LQZ      HAG    CAG    CAF     120.000    3.000
 LQZ      CAN    CAC    HACB    109.470    3.000
 LQZ      CAN    CAC    HACA    109.470    3.000
 LQZ      CAN    CAC    HAC     109.470    3.000
 LQZ      HACB   CAC    HACA    109.470    3.000
 LQZ      HACB   CAC    HAC     109.470    3.000
 LQZ      HACA   CAC    HAC     109.470    3.000
 LQZ      CAP    CAO    CAD     120.000    3.000
 LQZ      CAP    CAO    CAH     120.000    3.000
 LQZ      CAD    CAO    CAH     120.000    3.000
 LQZ      CAO    CAD    HADB    109.470    3.000
 LQZ      CAO    CAD    HADA    109.470    3.000
 LQZ      CAO    CAD    HAD     109.470    3.000
 LQZ      HADB   CAD    HADA    109.470    3.000
 LQZ      HADB   CAD    HAD     109.470    3.000
 LQZ      HADA   CAD    HAD     109.470    3.000
 LQZ      CAO    CAH    HAH     120.000    3.000
 LQZ      CAO    CAH    CAF     120.000    3.000
 LQZ      HAH    CAH    CAF     120.000    3.000
 LQZ      CAH    CAF    HAF     120.000    3.000
 LQZ      CAH    CAF    CAG     120.000    3.000
 LQZ      HAF    CAF    CAG     120.000    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
 LQZ      var_1    O      C      CA     N         -0.025   20.000   3
 LQZ      var_2    C      CA     N      CAI       66.092   20.000   1
 LQZ      var_3    CA     N      CAJ    CAB       75.772   20.000   1
 LQZ      var_4    N      CAJ    CAB    HAB      -55.748   20.000   3
 LQZ      var_5    CA     N      CAI    CAA     -164.292   20.000   1
 LQZ      var_6    N      CAI    CAA    HAAA      54.015   20.000   3
 LQZ      CONST_1  O      C      NAL    CAP        0.000    0.000   0
 LQZ      var_7    C      NAL    CAP    CAO     -125.912   20.000   1
 LQZ      CONST_2  NAL    CAP    CAN    CAC        0.000    0.000   0
 LQZ      CONST_3  CAP    CAN    CAG    CAF        0.000    0.000   0
 LQZ      var_8    CAP    CAN    CAC    HAC      -95.599   20.000   1
 LQZ      CONST_4  NAL    CAP    CAO    CAH      180.000    0.000   0
 LQZ      var_9    CAP    CAO    CAD    HAD      -84.717   20.000   1
 LQZ      CONST_5  CAP    CAO    CAH    CAF        0.000    0.000   0
 LQZ      CONST_6  CAO    CAH    CAF    CAG        0.000    0.000   0
 LQZ      CONST_7  CAH    CAF    CAG    CAN        0.000    0.000   0
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
 LQZ      chir_01  N      CA     CAI    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
 LQZ      plan-1    C         0.020
 LQZ      plan-1    O         0.020
 LQZ      plan-1    CA        0.020
 LQZ      plan-1    NAL       0.020
 LQZ      plan-1    HNAL      0.020
 LQZ      plan-2    CAF       0.020
 LQZ      plan-2    CAG       0.020
 LQZ      plan-2    CAH       0.020
 LQZ      plan-2    HAF       0.020
 LQZ      plan-2    CAN       0.020
 LQZ      plan-2    CAO       0.020
 LQZ      plan-2    CAP       0.020
 LQZ      plan-2    HAG       0.020
 LQZ      plan-2    HAH       0.020
 LQZ      plan-2    CAC       0.020
 LQZ      plan-2    CAD       0.020
 LQZ      plan-2    NAL       0.020
 LQZ      plan-2    HNAL      0.020
 LQZ      plan-3    NAL       0.020
 LQZ      plan-3    C         0.020
 LQZ      plan-3    CAP       0.020
 LQZ      plan-3    HNAL      0.020
# ------------------------------------------------------
