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
A2C      A2C '"3,3'-[ethane-1,2-diylbis(nitrilomet' non-polymer        46  26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A2C
#
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
 A2C           OAP    O    OH1       0.000      0.000    0.000    0.000
 A2C           HOAP   H    H         0.000      0.842    0.060    0.470
 A2C           CAQ    C    CR6       0.000     -0.959    0.642    0.711
 A2C           CAF    C    CR16      0.000     -1.128    2.012    0.571
 A2C           HAF    H    H         0.000     -0.490    2.568   -0.105
 A2C           CAR    C    CR6       0.000     -1.782   -0.079    1.591
 A2C           CAS    C    CR16      0.000     -2.773    0.585    2.312
 A2C           HAS    H    H         0.000     -3.416    0.033    2.987
 A2C           CAH    C    CR6       0.000     -2.932    1.960    2.163
 A2C           CAI    C    C         0.000     -3.978    2.670    2.930
 A2C           NAT    N    NH2       0.000     -4.136    4.031    2.783
 A2C           HNAC   H    H         0.000     -4.853    4.533    3.306
 A2C           HNAT   H    H         0.000     -3.541    4.561    2.149
 A2C           NAJ    N    N         0.000     -4.749    2.009    3.746
 A2C           HNAJ   H    H         0.000     -4.650    1.059    3.859
 A2C           CAG    C    CR16      0.000     -2.104    2.668    1.288
 A2C           HAG    H    H         0.000     -2.229    3.738    1.174
 A2C           CAZ    C    C1        0.000     -1.606   -1.534    1.743
 A2C           HAZ    H    H         0.000     -0.634   -1.977    1.606
 A2C           NAY    N    N         0.000     -2.620   -2.281    2.041
 A2C           CAX    C    CH2       0.000     -3.979   -1.747    1.934
 A2C           HAX    H    H         0.000     -3.940   -0.733    1.530
 A2C           HAXA   H    H         0.000     -4.440   -1.725    2.924
 A2C           CAW    C    CH2       0.000     -4.806   -2.637    1.004
 A2C           HAW    H    H         0.000     -4.917   -3.627    1.451
 A2C           HAWA   H    H         0.000     -4.298   -2.729    0.042
 A2C           NAV    N    N         0.000     -6.129   -2.040    0.804
 A2C           CAU    C    C1        0.000     -6.480   -1.624   -0.370
 A2C           HAU    H    H         0.000     -5.800   -1.717   -1.200
 A2C           CAM    C    CR6       0.000     -7.811   -1.023   -0.572
 A2C           CAN    C    CR6       0.000     -8.699   -0.898    0.508
 A2C           OAO    O    OH1       0.000     -8.332   -1.331    1.740
 A2C           HOAO   H    H         0.000     -8.586   -2.258    1.843
 A2C           CAE    C    CR16      0.000     -9.953   -0.338    0.313
 A2C           HAE    H    H         0.000    -10.639   -0.247    1.146
 A2C           CAD    C    CR16      0.000    -10.329    0.104   -0.936
 A2C           HAD    H    H         0.000    -11.309    0.542   -1.081
 A2C           CAL    C    CR16      0.000     -8.192   -0.576   -1.836
 A2C           HAL    H    H         0.000     -7.511   -0.668   -2.673
 A2C           CAC    C    CR6       0.000     -9.451   -0.009   -2.018
 A2C           CAB    C    C         0.000     -9.860    0.467   -3.357
 A2C           NAK    N    N         0.000     -9.041    0.362   -4.365
 A2C           HNAK   H    H         0.000     -9.295    0.668   -5.240
 A2C           NAA    N    NH2       0.000    -11.109    1.024   -3.538
 A2C           HNAB   H    H         0.000    -11.760    1.113   -2.759
 A2C           HNAA   H    H         0.000    -11.405    1.357   -4.455
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
 A2C      OAP    n/a    CAQ    START
 A2C      HOAP   OAP    .      .
 A2C      CAQ    OAP    CAR    .
 A2C      CAF    CAQ    HAF    .
 A2C      HAF    CAF    .      .
 A2C      CAR    CAQ    CAZ    .
 A2C      CAS    CAR    CAH    .
 A2C      HAS    CAS    .      .
 A2C      CAH    CAS    CAG    .
 A2C      CAI    CAH    NAJ    .
 A2C      NAT    CAI    HNAT   .
 A2C      HNAC   NAT    .      .
 A2C      HNAT   NAT    .      .
 A2C      NAJ    CAI    HNAJ   .
 A2C      HNAJ   NAJ    .      .
 A2C      CAG    CAH    HAG    .
 A2C      HAG    CAG    .      .
 A2C      CAZ    CAR    NAY    .
 A2C      HAZ    CAZ    .      .
 A2C      NAY    CAZ    CAX    .
 A2C      CAX    NAY    CAW    .
 A2C      HAX    CAX    .      .
 A2C      HAXA   CAX    .      .
 A2C      CAW    CAX    NAV    .
 A2C      HAW    CAW    .      .
 A2C      HAWA   CAW    .      .
 A2C      NAV    CAW    CAU    .
 A2C      CAU    NAV    CAM    .
 A2C      HAU    CAU    .      .
 A2C      CAM    CAU    CAL    .
 A2C      CAN    CAM    CAE    .
 A2C      OAO    CAN    HOAO   .
 A2C      HOAO   OAO    .      .
 A2C      CAE    CAN    CAD    .
 A2C      HAE    CAE    .      .
 A2C      CAD    CAE    HAD    .
 A2C      HAD    CAD    .      .
 A2C      CAL    CAM    CAC    .
 A2C      HAL    CAL    .      .
 A2C      CAC    CAL    CAB    .
 A2C      CAB    CAC    NAA    .
 A2C      NAK    CAB    HNAK   .
 A2C      HNAK   NAK    .      .
 A2C      NAA    CAB    HNAA   .
 A2C      HNAB   NAA    .      .
 A2C      HNAA   NAA    .      END
 A2C      CAC    CAD    .    ADD
 A2C      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
 A2C      NAJ    CAI       double      1.260    0.020
 A2C      NAT    CAI       single      1.332    0.020
 A2C      CAI    CAH       single      1.500    0.020
 A2C      CAG    CAH       double      1.390    0.020
 A2C      CAF    CAG       single      1.390    0.020
 A2C      CAH    CAS       single      1.390    0.020
 A2C      CAF    CAQ       double      1.390    0.020
 A2C      CAS    CAR       double      1.390    0.020
 A2C      CAR    CAQ       single      1.487    0.020
 A2C      CAQ    OAP       single      1.362    0.020
 A2C      CAZ    CAR       single      1.480    0.020
 A2C      NAY    CAZ       double      1.260    0.020
 A2C      CAX    NAY       single      1.455    0.020
 A2C      CAW    CAX       single      1.524    0.020
 A2C      OAO    CAN       single      1.362    0.020
 A2C      NAV    CAW       single      1.455    0.020
 A2C      CAU    NAV       double      1.260    0.020
 A2C      CAE    CAN       double      1.390    0.020
 A2C      CAN    CAM       single      1.487    0.020
 A2C      CAD    CAE       single      1.390    0.020
 A2C      CAM    CAU       single      1.480    0.020
 A2C      CAL    CAM       double      1.390    0.020
 A2C      CAC    CAD       double      1.390    0.020
 A2C      CAC    CAL       single      1.390    0.020
 A2C      CAB    CAC       single      1.500    0.020
 A2C      NAA    CAB       single      1.332    0.020
 A2C      NAK    CAB       double      1.260    0.020
 A2C      HNAA   NAA       single      1.010    0.020
 A2C      HNAB   NAA       single      1.010    0.020
 A2C      HAD    CAD       single      1.083    0.020
 A2C      HAE    CAE       single      1.083    0.020
 A2C      HAF    CAF       single      1.083    0.020
 A2C      HAG    CAG       single      1.083    0.020
 A2C      HNAJ   NAJ       single      0.954    0.020
 A2C      HNAK   NAK       single      0.954    0.020
 A2C      HAL    CAL       single      1.083    0.020
 A2C      HOAO   OAO       single      0.967    0.020
 A2C      HOAP   OAP       single      0.967    0.020
 A2C      HAS    CAS       single      1.083    0.020
 A2C      HNAT   NAT       single      1.010    0.020
 A2C      HNAC   NAT       single      1.010    0.020
 A2C      HAU    CAU       single      1.077    0.020
 A2C      HAW    CAW       single      1.092    0.020
 A2C      HAWA   CAW       single      1.092    0.020
 A2C      HAX    CAX       single      1.092    0.020
 A2C      HAXA   CAX       single      1.092    0.020
 A2C      HAZ    CAZ       single      1.077    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
 A2C      HOAP   OAP    CAQ     109.470    3.000
 A2C      OAP    CAQ    CAF     120.000    3.000
 A2C      OAP    CAQ    CAR     120.000    3.000
 A2C      CAF    CAQ    CAR     120.000    3.000
 A2C      CAQ    CAF    HAF     120.000    3.000
 A2C      CAQ    CAF    CAG     120.000    3.000
 A2C      HAF    CAF    CAG     120.000    3.000
 A2C      CAQ    CAR    CAS     120.000    3.000
 A2C      CAQ    CAR    CAZ     120.000    3.000
 A2C      CAS    CAR    CAZ     120.000    3.000
 A2C      CAR    CAS    HAS     120.000    3.000
 A2C      CAR    CAS    CAH     120.000    3.000
 A2C      HAS    CAS    CAH     120.000    3.000
 A2C      CAS    CAH    CAI     120.000    3.000
 A2C      CAS    CAH    CAG     120.000    3.000
 A2C      CAI    CAH    CAG     120.000    3.000
 A2C      CAH    CAI    NAT     120.000    3.000
 A2C      CAH    CAI    NAJ     120.000    3.000
 A2C      NAT    CAI    NAJ     120.000    3.000
 A2C      CAI    NAT    HNAC    120.000    3.000
 A2C      CAI    NAT    HNAT    120.000    3.000
 A2C      HNAC   NAT    HNAT    120.000    3.000
 A2C      CAI    NAJ    HNAJ    120.000    3.000
 A2C      CAH    CAG    HAG     120.000    3.000
 A2C      CAH    CAG    CAF     120.000    3.000
 A2C      HAG    CAG    CAF     120.000    3.000
 A2C      CAR    CAZ    HAZ     120.000    3.000
 A2C      CAR    CAZ    NAY     120.000    3.000
 A2C      HAZ    CAZ    NAY     120.000    3.000
 A2C      CAZ    NAY    CAX     120.000    3.000
 A2C      NAY    CAX    HAX     109.470    3.000
 A2C      NAY    CAX    HAXA    109.470    3.000
 A2C      NAY    CAX    CAW     105.000    3.000
 A2C      HAX    CAX    HAXA    107.900    3.000
 A2C      HAX    CAX    CAW     109.470    3.000
 A2C      HAXA   CAX    CAW     109.470    3.000
 A2C      CAX    CAW    HAW     109.470    3.000
 A2C      CAX    CAW    HAWA    109.470    3.000
 A2C      CAX    CAW    NAV     105.000    3.000
 A2C      HAW    CAW    HAWA    107.900    3.000
 A2C      HAW    CAW    NAV     109.470    3.000
 A2C      HAWA   CAW    NAV     109.470    3.000
 A2C      CAW    NAV    CAU     120.000    3.000
 A2C      NAV    CAU    HAU     120.000    3.000
 A2C      NAV    CAU    CAM     120.000    3.000
 A2C      HAU    CAU    CAM     120.000    3.000
 A2C      CAU    CAM    CAN     120.000    3.000
 A2C      CAU    CAM    CAL     120.000    3.000
 A2C      CAN    CAM    CAL     120.000    3.000
 A2C      CAM    CAN    OAO     120.000    3.000
 A2C      CAM    CAN    CAE     120.000    3.000
 A2C      OAO    CAN    CAE     120.000    3.000
 A2C      CAN    OAO    HOAO    109.470    3.000
 A2C      CAN    CAE    HAE     120.000    3.000
 A2C      CAN    CAE    CAD     120.000    3.000
 A2C      HAE    CAE    CAD     120.000    3.000
 A2C      CAE    CAD    HAD     120.000    3.000
 A2C      CAE    CAD    CAC     120.000    3.000
 A2C      HAD    CAD    CAC     120.000    3.000
 A2C      CAM    CAL    HAL     120.000    3.000
 A2C      CAM    CAL    CAC     120.000    3.000
 A2C      HAL    CAL    CAC     120.000    3.000
 A2C      CAL    CAC    CAB     120.000    3.000
 A2C      CAL    CAC    CAD     120.000    3.000
 A2C      CAB    CAC    CAD     120.000    3.000
 A2C      CAC    CAB    NAK     120.000    3.000
 A2C      CAC    CAB    NAA     120.000    3.000
 A2C      NAK    CAB    NAA     120.000    3.000
 A2C      CAB    NAK    HNAK    120.000    3.000
 A2C      CAB    NAA    HNAB    120.000    3.000
 A2C      CAB    NAA    HNAA    120.000    3.000
 A2C      HNAB   NAA    HNAA    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
 A2C      var_1    HOAP   OAP    CAQ    CAR      -95.015   20.000   1
 A2C      CONST_1  OAP    CAQ    CAF    CAG      180.000    0.000   0
 A2C      CONST_2  CAQ    CAF    CAG    CAH        0.000    0.000   0
 A2C      CONST_3  OAP    CAQ    CAR    CAZ        0.000    0.000   0
 A2C      CONST_4  CAQ    CAR    CAS    CAH        0.000    0.000   0
 A2C      CONST_5  CAR    CAS    CAH    CAG        0.000    0.000   0
 A2C      var_2    CAS    CAH    CAI    NAJ        0.001   20.000   1
 A2C      CONST_6  CAH    CAI    NAT    HNAT       0.000    0.000   0
 A2C      CONST_7  CAH    CAI    NAJ    HNAJ       0.000    0.000   0
 A2C      CONST_8  CAS    CAH    CAG    CAF        0.000    0.000   0
 A2C      var_3    CAQ    CAR    CAZ    NAY     -150.053   20.000   1
 A2C      CONST_9  CAR    CAZ    NAY    CAX       13.727    0.000   0
 A2C      var_4    CAZ    NAY    CAX    CAW      123.625   20.000   1
 A2C      var_5    NAY    CAX    CAW    NAV     -175.110   20.000   3
 A2C      var_6    CAX    CAW    NAV    CAU      114.984   20.000   1
 A2C      CONST_10 CAW    NAV    CAU    CAM      179.968    0.000   0
 A2C      var_7    NAV    CAU    CAM    CAL     -179.960   20.000   1
 A2C      CONST_11 CAU    CAM    CAN    CAE      180.000    0.000   0
 A2C      var_8    CAM    CAN    OAO    HOAO     -89.783   20.000   1
 A2C      CONST_12 CAM    CAN    CAE    CAD        0.000    0.000   0
 A2C      CONST_13 CAN    CAE    CAD    CAC        0.000    0.000   0
 A2C      CONST_14 CAU    CAM    CAL    CAC      180.000    0.000   0
 A2C      CONST_15 CAM    CAL    CAC    CAB      180.000    0.000   0
 A2C      CONST_16 CAL    CAC    CAD    CAE        0.000    0.000   0
 A2C      var_9    CAL    CAC    CAB    NAA      179.748   20.000   1
 A2C      CONST_17 CAC    CAB    NAK    HNAK     180.000    0.000   0
 A2C      CONST_18 CAC    CAB    NAA    HNAA     180.000    0.000   0
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
 A2C      plan-1    NAA       0.020
 A2C      plan-1    CAB       0.020
 A2C      plan-1    HNAA      0.020
 A2C      plan-1    HNAB      0.020
 A2C      plan-2    CAB       0.020
 A2C      plan-2    NAA       0.020
 A2C      plan-2    CAC       0.020
 A2C      plan-2    NAK       0.020
 A2C      plan-2    HNAK      0.020
 A2C      plan-2    HNAB      0.020
 A2C      plan-2    HNAA      0.020
 A2C      plan-3    CAC       0.020
 A2C      plan-3    CAB       0.020
 A2C      plan-3    CAD       0.020
 A2C      plan-3    CAL       0.020
 A2C      plan-3    CAE       0.020
 A2C      plan-3    CAM       0.020
 A2C      plan-3    CAN       0.020
 A2C      plan-3    HAD       0.020
 A2C      plan-3    HAE       0.020
 A2C      plan-3    HAL       0.020
 A2C      plan-3    CAU       0.020
 A2C      plan-3    OAO       0.020
 A2C      plan-3    HAU       0.020
 A2C      plan-4    CAF       0.020
 A2C      plan-4    CAG       0.020
 A2C      plan-4    CAQ       0.020
 A2C      plan-4    HAF       0.020
 A2C      plan-4    CAH       0.020
 A2C      plan-4    CAR       0.020
 A2C      plan-4    CAS       0.020
 A2C      plan-4    HAG       0.020
 A2C      plan-4    CAI       0.020
 A2C      plan-4    OAP       0.020
 A2C      plan-4    CAZ       0.020
 A2C      plan-4    HAS       0.020
 A2C      plan-4    HAZ       0.020
 A2C      plan-5    CAI       0.020
 A2C      plan-5    CAH       0.020
 A2C      plan-5    NAJ       0.020
 A2C      plan-5    NAT       0.020
 A2C      plan-5    HNAJ      0.020
 A2C      plan-5    HNAC      0.020
 A2C      plan-5    HNAT      0.020
 A2C      plan-6    NAT       0.020
 A2C      plan-6    CAI       0.020
 A2C      plan-6    HNAT      0.020
 A2C      plan-6    HNAC      0.020
 A2C      plan-7    CAU       0.020
 A2C      plan-7    CAM       0.020
 A2C      plan-7    NAV       0.020
 A2C      plan-7    HAU       0.020
 A2C      plan-7    CAW       0.020
 A2C      plan-8    NAY       0.020
 A2C      plan-8    CAX       0.020
 A2C      plan-8    CAZ       0.020
 A2C      plan-8    CAR       0.020
 A2C      plan-8    HAZ       0.020
# ------------------------------------------------------
