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
CDX      CDX '(S)-4,4'-(1-METHYL-1,2-ETHANEDIYL)BI' non-polymer        35  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDX
#
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
 CDX           OAH    O    O         0.000      0.000    0.000    0.000
 CDX           CAG    C    C         0.000     -0.856    0.202    0.834
 CDX           NAN    N    NH1       0.000     -0.769   -0.388    2.042
 CDX           HAN    H    H         0.000      0.008   -1.000    2.247
 CDX           CAS    C    C         0.000     -1.711   -0.165    2.977
 CDX           OAT    O    O         0.000     -1.621   -0.696    4.063
 CDX           CAR    C    CH2       0.000     -2.876    0.740    2.678
 CDX           HAR2   H    H         0.000     -2.612    1.767    2.938
 CDX           HAR1   H    H         0.000     -3.739    0.427    3.269
 CDX           CAF    C    CH2       0.000     -2.014    1.110    0.516
 CDX           HAF1   H    H         0.000     -2.214    1.080   -0.557
 CDX           HAF2   H    H         0.000     -1.765    2.132    0.811
 CDX           NAM    N    NT        0.000     -3.206    0.664    1.250
 CDX           CAL    C    CH1       0.000     -4.252    1.666    1.004
 CDX           HAL    H    H         0.000     -4.343    1.842   -0.077
 CDX           CAE    C    CH3       0.000     -3.881    2.974    1.705
 CDX           HAE3   H    H         0.000     -2.901    3.261    1.423
 CDX           HAE2   H    H         0.000     -4.565    3.733    1.423
 CDX           HAE1   H    H         0.000     -3.920    2.837    2.754
 CDX           CAK    C    CH2       0.000     -5.585    1.155    1.551
 CDX           HAK1   H    H         0.000     -6.362    1.900    1.368
 CDX           HAK2   H    H         0.000     -5.495    0.981    2.625
 CDX           NAJ    N    NT        0.000     -5.941   -0.101    0.877
 CDX           CAQ    C    CH2       0.000     -6.192    0.231   -0.530
 CDX           HAQ2   H    H         0.000     -5.264    0.573   -0.993
 CDX           HAQ1   H    H         0.000     -6.940    1.026   -0.587
 CDX           CAP    C    C         0.000     -6.698   -0.988   -1.254
 CDX           OAO    O    O         0.000     -6.445   -1.141   -2.430
 CDX           CAD    C    CH2       0.000     -7.224   -0.535    1.446
 CDX           HAD1   H    H         0.000     -7.953    0.273    1.354
 CDX           HAD2   H    H         0.000     -7.089   -0.783    2.500
 CDX           CAC    C    C         0.000     -7.720   -1.748    0.703
 CDX           OAB    O    O         0.000     -8.384   -2.580    1.283
 CDX           NAI    N    NH1       0.000     -7.429   -1.910   -0.600
 CDX           HAI    H    H         0.000     -7.762   -2.728   -1.091
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
 CDX      OAH    n/a    CAG    START
 CDX      CAG    OAH    CAF    .
 CDX      NAN    CAG    CAS    .
 CDX      HAN    NAN    .      .
 CDX      CAS    NAN    CAR    .
 CDX      OAT    CAS    .      .
 CDX      CAR    CAS    HAR1   .
 CDX      HAR2   CAR    .      .
 CDX      HAR1   CAR    .      .
 CDX      CAF    CAG    NAM    .
 CDX      HAF1   CAF    .      .
 CDX      HAF2   CAF    .      .
 CDX      NAM    CAF    CAL    .
 CDX      CAL    NAM    CAK    .
 CDX      HAL    CAL    .      .
 CDX      CAE    CAL    HAE1   .
 CDX      HAE3   CAE    .      .
 CDX      HAE2   CAE    .      .
 CDX      HAE1   CAE    .      .
 CDX      CAK    CAL    NAJ    .
 CDX      HAK1   CAK    .      .
 CDX      HAK2   CAK    .      .
 CDX      NAJ    CAK    CAD    .
 CDX      CAQ    NAJ    CAP    .
 CDX      HAQ2   CAQ    .      .
 CDX      HAQ1   CAQ    .      .
 CDX      CAP    CAQ    OAO    .
 CDX      OAO    CAP    .      .
 CDX      CAD    NAJ    CAC    .
 CDX      HAD1   CAD    .      .
 CDX      HAD2   CAD    .      .
 CDX      CAC    CAD    NAI    .
 CDX      OAB    CAC    .      .
 CDX      NAI    CAC    HAI    .
 CDX      HAI    NAI    .      END
 CDX      CAP    NAI    .    ADD
 CDX      NAM    CAR    .    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
 CDX      OAO    CAP       double      1.220    0.020
 CDX      CAP    NAI       single      1.330    0.020
 CDX      CAP    CAQ       single      1.510    0.020
 CDX      NAI    CAC       single      1.330    0.020
 CDX      HAI    NAI       single      1.010    0.020
 CDX      OAB    CAC       double      1.220    0.020
 CDX      CAC    CAD       single      1.510    0.020
 CDX      CAD    NAJ       single      1.469    0.020
 CDX      HAD1   CAD       single      1.092    0.020
 CDX      HAD2   CAD       single      1.092    0.020
 CDX      CAQ    NAJ       single      1.469    0.020
 CDX      HAQ1   CAQ       single      1.092    0.020
 CDX      HAQ2   CAQ       single      1.092    0.020
 CDX      NAJ    CAK       single      1.469    0.020
 CDX      CAK    CAL       single      1.524    0.020
 CDX      HAK1   CAK       single      1.092    0.020
 CDX      HAK2   CAK       single      1.092    0.020
 CDX      CAE    CAL       single      1.524    0.020
 CDX      CAL    NAM       single      1.469    0.020
 CDX      HAL    CAL       single      1.099    0.020
 CDX      HAE1   CAE       single      1.059    0.020
 CDX      HAE2   CAE       single      1.059    0.020
 CDX      HAE3   CAE       single      1.059    0.020
 CDX      NAM    CAR       single      1.469    0.020
 CDX      NAM    CAF       single      1.469    0.020
 CDX      CAR    CAS       single      1.510    0.020
 CDX      HAR1   CAR       single      1.092    0.020
 CDX      HAR2   CAR       single      1.092    0.020
 CDX      OAT    CAS       double      1.220    0.020
 CDX      CAS    NAN       single      1.330    0.020
 CDX      NAN    CAG       single      1.330    0.020
 CDX      HAN    NAN       single      1.010    0.020
 CDX      CAF    CAG       single      1.510    0.020
 CDX      CAG    OAH       double      1.220    0.020
 CDX      HAF1   CAF       single      1.092    0.020
 CDX      HAF2   CAF       single      1.092    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
 CDX      OAH    CAG    NAN     123.000    3.000
 CDX      OAH    CAG    CAF     120.500    3.000
 CDX      NAN    CAG    CAF     116.500    3.000
 CDX      CAG    NAN    HAN     120.000    3.000
 CDX      CAG    NAN    CAS     120.000    3.000
 CDX      HAN    NAN    CAS     120.000    3.000
 CDX      NAN    CAS    OAT     123.000    3.000
 CDX      NAN    CAS    CAR     116.500    3.000
 CDX      OAT    CAS    CAR     120.500    3.000
 CDX      CAS    CAR    HAR2    109.470    3.000
 CDX      CAS    CAR    HAR1    109.470    3.000
 CDX      CAS    CAR    NAM     109.500    3.000
 CDX      HAR2   CAR    HAR1    107.900    3.000
 CDX      HAR2   CAR    NAM     109.470    3.000
 CDX      HAR1   CAR    NAM     109.470    3.000
 CDX      CAG    CAF    HAF1    109.470    3.000
 CDX      CAG    CAF    HAF2    109.470    3.000
 CDX      CAG    CAF    NAM     109.500    3.000
 CDX      HAF1   CAF    HAF2    107.900    3.000
 CDX      HAF1   CAF    NAM     109.470    3.000
 CDX      HAF2   CAF    NAM     109.470    3.000
 CDX      CAF    NAM    CAL     109.470    3.000
 CDX      CAF    NAM    CAR     109.470    3.000
 CDX      CAL    NAM    CAR     109.470    3.000
 CDX      NAM    CAL    HAL     109.500    3.000
 CDX      NAM    CAL    CAE     109.500    3.000
 CDX      NAM    CAL    CAK     109.500    3.000
 CDX      HAL    CAL    CAE     108.340    3.000
 CDX      HAL    CAL    CAK     108.340    3.000
 CDX      CAE    CAL    CAK     111.000    3.000
 CDX      CAL    CAE    HAE3    109.470    3.000
 CDX      CAL    CAE    HAE2    109.470    3.000
 CDX      CAL    CAE    HAE1    109.470    3.000
 CDX      HAE3   CAE    HAE2    109.470    3.000
 CDX      HAE3   CAE    HAE1    109.470    3.000
 CDX      HAE2   CAE    HAE1    109.470    3.000
 CDX      CAL    CAK    HAK1    109.470    3.000
 CDX      CAL    CAK    HAK2    109.470    3.000
 CDX      CAL    CAK    NAJ     109.500    3.000
 CDX      HAK1   CAK    HAK2    107.900    3.000
 CDX      HAK1   CAK    NAJ     109.470    3.000
 CDX      HAK2   CAK    NAJ     109.470    3.000
 CDX      CAK    NAJ    CAQ     109.470    3.000
 CDX      CAK    NAJ    CAD     109.470    3.000
 CDX      CAQ    NAJ    CAD     109.470    3.000
 CDX      NAJ    CAQ    HAQ2    109.470    3.000
 CDX      NAJ    CAQ    HAQ1    109.470    3.000
 CDX      NAJ    CAQ    CAP     109.500    3.000
 CDX      HAQ2   CAQ    HAQ1    107.900    3.000
 CDX      HAQ2   CAQ    CAP     109.470    3.000
 CDX      HAQ1   CAQ    CAP     109.470    3.000
 CDX      CAQ    CAP    OAO     120.500    3.000
 CDX      CAQ    CAP    NAI     116.500    3.000
 CDX      OAO    CAP    NAI     123.000    3.000
 CDX      NAJ    CAD    HAD1    109.470    3.000
 CDX      NAJ    CAD    HAD2    109.470    3.000
 CDX      NAJ    CAD    CAC     109.500    3.000
 CDX      HAD1   CAD    HAD2    107.900    3.000
 CDX      HAD1   CAD    CAC     109.470    3.000
 CDX      HAD2   CAD    CAC     109.470    3.000
 CDX      CAD    CAC    OAB     120.500    3.000
 CDX      CAD    CAC    NAI     116.500    3.000
 CDX      OAB    CAC    NAI     123.000    3.000
 CDX      CAC    NAI    HAI     120.000    3.000
 CDX      CAC    NAI    CAP     120.000    3.000
 CDX      HAI    NAI    CAP     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
 CDX      CONST_1  OAH    CAG    NAN    CAS      180.000    0.000   0
 CDX      CONST_2  CAG    NAN    CAS    CAR        0.000    0.000   0
 CDX      var_1    NAN    CAS    CAR    NAM       30.000   20.000   3
 CDX      var_2    OAH    CAG    CAF    NAM      150.000   20.000   3
 CDX      var_3    CAG    CAF    NAM    CAL      180.000   20.000   1
 CDX      var_4    CAF    NAM    CAR    CAS      -60.000   20.000   1
 CDX      var_5    CAF    NAM    CAL    CAK      170.971   20.000   1
 CDX      var_6    NAM    CAL    CAE    HAE1     -67.561   20.000   3
 CDX      var_7    NAM    CAL    CAK    NAJ      -59.964   20.000   3
 CDX      var_8    CAL    CAK    NAJ    CAD      179.992   20.000   1
 CDX      var_9    CAK    NAJ    CAQ    CAP      180.000   20.000   1
 CDX      var_10   NAJ    CAQ    CAP    OAO     -150.000   20.000   3
 CDX      CONST_3  CAQ    CAP    NAI    CAC        0.000    0.000   0
 CDX      var_11   CAK    NAJ    CAD    CAC      180.000   20.000   1
 CDX      var_12   NAJ    CAD    CAC    NAI      -30.000   20.000   3
 CDX      CONST_4  CAD    CAC    NAI    CAP        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
 CDX      chir_01  NAJ    CAD    CAQ    CAK       negativ
 CDX      chir_02  CAL    CAK    CAE    NAM       negativ
 CDX      chir_03  NAM    CAL    CAR    CAF       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
 CDX      plan-1    CAP       0.020
 CDX      plan-1    OAO       0.020
 CDX      plan-1    NAI       0.020
 CDX      plan-1    CAQ       0.020
 CDX      plan-1    HAI       0.020
 CDX      plan-2    NAI       0.020
 CDX      plan-2    CAP       0.020
 CDX      plan-2    CAC       0.020
 CDX      plan-2    HAI       0.020
 CDX      plan-3    CAC       0.020
 CDX      plan-3    NAI       0.020
 CDX      plan-3    OAB       0.020
 CDX      plan-3    CAD       0.020
 CDX      plan-3    HAI       0.020
 CDX      plan-4    CAS       0.020
 CDX      plan-4    CAR       0.020
 CDX      plan-4    OAT       0.020
 CDX      plan-4    NAN       0.020
 CDX      plan-4    HAN       0.020
 CDX      plan-5    NAN       0.020
 CDX      plan-5    CAS       0.020
 CDX      plan-5    CAG       0.020
 CDX      plan-5    HAN       0.020
 CDX      plan-6    CAG       0.020
 CDX      plan-6    NAN       0.020
 CDX      plan-6    CAF       0.020
 CDX      plan-6    OAH       0.020
 CDX      plan-6    HAN       0.020
# ------------------------------------------------------
