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
X2L      X2L '(3Z)-5-AMINO-3-[(4-METHOXYPHENYL)MET' non-polymer        34  20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_X2L
#
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
 X2L           OAA    O    O         0.000      0.000    0.000    0.000
 X2L           CAR    C    CR5       0.000     -0.251   -0.654    0.997
 X2L           NAL    N    NR15      0.000      0.632   -1.042    1.930
 X2L           HAL    H    H         0.000      1.648   -0.818    1.906
 X2L           CAT    C    CR56      0.000      0.016   -1.783    2.936
 X2L           CAJ    C    CR16      0.000      0.523   -2.386    4.082
 X2L           HAJ    H    H         0.000      1.580   -2.312    4.309
 X2L           CAG    C    CR16      0.000     -0.315   -3.077    4.932
 X2L           HAG    H    H         0.000      0.088   -3.543    5.823
 X2L           CAN    C    CR6       0.000     -1.675   -3.180    4.655
 X2L           NAB    N    NH2       0.000     -2.515   -3.884    5.525
 X2L           HAB2   H    H         0.000     -2.145   -4.326    6.365
 X2L           HAB1   H    H         0.000     -3.512   -3.967    5.335
 X2L           CAK    C    CR16      0.000     -2.195   -2.585    3.517
 X2L           HAK    H    H         0.000     -3.252   -2.664    3.297
 X2L           CAU    C    CR56      0.000     -1.353   -1.888    2.658
 X2L           CAS    C    CR5       0.000     -1.579   -1.155    1.391
 X2L           CAF    C    C1        0.000     -2.760   -0.985    0.729
 X2L           HAF    H    H         0.000     -3.641   -1.512    1.056
 X2L           CAQ    C    CR6       0.000     -2.831   -0.087   -0.427
 X2L           CAH    C    CR16      0.000     -3.598   -0.440   -1.547
 X2L           HAH    H    H         0.000     -4.140   -1.377   -1.560
 X2L           CAI    C    CR16      0.000     -2.133    1.129   -0.417
 X2L           HAI    H    H         0.000     -1.540    1.406    0.445
 X2L           CAP    C    CR16      0.000     -2.202    1.965   -1.501
 X2L           HAP    H    H         0.000     -1.663    2.905   -1.494
 X2L           CAM    C    CR6       0.000     -2.965    1.610   -2.609
 X2L           CAO    C    CR16      0.000     -3.660    0.406   -2.625
 X2L           HAO    H    H         0.000     -4.252    0.135   -3.490
 X2L           OAB    O    O2        0.000     -3.031    2.442   -3.678
 X2L           CAA    C    CH3       0.000     -2.292    3.663   -3.597
 X2L           HAA3   H    H         0.000     -2.638    4.232   -2.773
 X2L           HAA2   H    H         0.000     -1.263    3.447   -3.468
 X2L           HAA1   H    H         0.000     -2.426    4.219   -4.489
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
 X2L      OAA    n/a    CAR    START
 X2L      CAR    OAA    CAS    .
 X2L      NAL    CAR    CAT    .
 X2L      HAL    NAL    .      .
 X2L      CAT    NAL    CAU    .
 X2L      CAJ    CAT    CAG    .
 X2L      HAJ    CAJ    .      .
 X2L      CAG    CAJ    CAN    .
 X2L      HAG    CAG    .      .
 X2L      CAN    CAG    CAK    .
 X2L      NAB    CAN    HAB1   .
 X2L      HAB2   NAB    .      .
 X2L      HAB1   NAB    .      .
 X2L      CAK    CAN    HAK    .
 X2L      HAK    CAK    .      .
 X2L      CAU    CAT    .      .
 X2L      CAS    CAR    CAF    .
 X2L      CAF    CAS    CAQ    .
 X2L      HAF    CAF    .      .
 X2L      CAQ    CAF    CAI    .
 X2L      CAH    CAQ    HAH    .
 X2L      HAH    CAH    .      .
 X2L      CAI    CAQ    CAP    .
 X2L      HAI    CAI    .      .
 X2L      CAP    CAI    CAM    .
 X2L      HAP    CAP    .      .
 X2L      CAM    CAP    OAB    .
 X2L      CAO    CAM    HAO    .
 X2L      HAO    CAO    .      .
 X2L      OAB    CAM    CAA    .
 X2L      CAA    OAB    HAA1   .
 X2L      HAA3   CAA    .      .
 X2L      HAA2   CAA    .      .
 X2L      HAA1   CAA    .      END
 X2L      CAH    CAO    .    ADD
 X2L      CAS    CAU    .    ADD
 X2L      CAU    CAK    .    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
 X2L      CAH    CAO       single      1.390    0.020
 X2L      CAH    CAQ       double      1.390    0.020
 X2L      CAO    CAM       double      1.390    0.020
 X2L      OAB    CAM       single      1.370    0.020
 X2L      CAM    CAP       single      1.390    0.020
 X2L      CAA    OAB       single      1.426    0.020
 X2L      CAP    CAI       double      1.390    0.020
 X2L      CAI    CAQ       single      1.390    0.020
 X2L      CAQ    CAF       single      1.480    0.020
 X2L      CAF    CAS       double      1.483    0.020
 X2L      CAS    CAU       single      1.490    0.020
 X2L      CAS    CAR       single      1.490    0.020
 X2L      CAU    CAK       single      1.390    0.020
 X2L      CAU    CAT       double      1.490    0.020
 X2L      CAK    CAN       double      1.390    0.020
 X2L      CAN    CAG       single      1.390    0.020
 X2L      NAB    CAN       single      1.355    0.020
 X2L      CAG    CAJ       double      1.390    0.020
 X2L      CAJ    CAT       single      1.390    0.020
 X2L      CAT    NAL       single      1.340    0.020
 X2L      NAL    CAR       single      1.340    0.020
 X2L      CAR    OAA       double      1.285    0.020
 X2L      HAH    CAH       single      1.083    0.020
 X2L      HAO    CAO       single      1.083    0.020
 X2L      HAP    CAP       single      1.083    0.020
 X2L      HAA1   CAA       single      1.059    0.020
 X2L      HAA2   CAA       single      1.059    0.020
 X2L      HAA3   CAA       single      1.059    0.020
 X2L      HAI    CAI       single      1.083    0.020
 X2L      HAF    CAF       single      1.077    0.020
 X2L      HAK    CAK       single      1.083    0.020
 X2L      HAG    CAG       single      1.083    0.020
 X2L      HAB1   NAB       single      1.010    0.020
 X2L      HAB2   NAB       single      1.010    0.020
 X2L      HAJ    CAJ       single      1.083    0.020
 X2L      HAL    NAL       single      1.040    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
 X2L      OAA    CAR    NAL     108.000    3.000
 X2L      OAA    CAR    CAS     108.000    3.000
 X2L      NAL    CAR    CAS     108.000    3.000
 X2L      CAR    NAL    HAL     126.000    3.000
 X2L      CAR    NAL    CAT     108.000    3.000
 X2L      HAL    NAL    CAT     126.000    3.000
 X2L      NAL    CAT    CAJ     132.000    3.000
 X2L      NAL    CAT    CAU     108.000    3.000
 X2L      CAJ    CAT    CAU     120.000    3.000
 X2L      CAT    CAJ    HAJ     120.000    3.000
 X2L      CAT    CAJ    CAG     120.000    3.000
 X2L      HAJ    CAJ    CAG     120.000    3.000
 X2L      CAJ    CAG    HAG     120.000    3.000
 X2L      CAJ    CAG    CAN     120.000    3.000
 X2L      HAG    CAG    CAN     120.000    3.000
 X2L      CAG    CAN    NAB     120.000    3.000
 X2L      CAG    CAN    CAK     120.000    3.000
 X2L      NAB    CAN    CAK     120.000    3.000
 X2L      CAN    NAB    HAB2    120.000    3.000
 X2L      CAN    NAB    HAB1    120.000    3.000
 X2L      HAB2   NAB    HAB1    120.000    3.000
 X2L      CAN    CAK    HAK     120.000    3.000
 X2L      CAN    CAK    CAU     120.000    3.000
 X2L      HAK    CAK    CAU     120.000    3.000
 X2L      CAT    CAU    CAS     108.000    3.000
 X2L      CAT    CAU    CAK     120.000    3.000
 X2L      CAS    CAU    CAK     126.000    3.000
 X2L      CAR    CAS    CAF     117.000    3.000
 X2L      CAR    CAS    CAU     108.000    3.000
 X2L      CAF    CAS    CAU     108.000    3.000
 X2L      CAS    CAF    HAF     120.000    3.000
 X2L      CAS    CAF    CAQ     120.000    3.000
 X2L      HAF    CAF    CAQ     120.000    3.000
 X2L      CAF    CAQ    CAH     120.000    3.000
 X2L      CAF    CAQ    CAI     120.000    3.000
 X2L      CAH    CAQ    CAI     120.000    3.000
 X2L      CAQ    CAH    HAH     120.000    3.000
 X2L      CAQ    CAH    CAO     120.000    3.000
 X2L      HAH    CAH    CAO     120.000    3.000
 X2L      CAQ    CAI    HAI     120.000    3.000
 X2L      CAQ    CAI    CAP     120.000    3.000
 X2L      HAI    CAI    CAP     120.000    3.000
 X2L      CAI    CAP    HAP     120.000    3.000
 X2L      CAI    CAP    CAM     120.000    3.000
 X2L      HAP    CAP    CAM     120.000    3.000
 X2L      CAP    CAM    CAO     120.000    3.000
 X2L      CAP    CAM    OAB     120.000    3.000
 X2L      CAO    CAM    OAB     120.000    3.000
 X2L      CAM    CAO    HAO     120.000    3.000
 X2L      CAM    CAO    CAH     120.000    3.000
 X2L      HAO    CAO    CAH     120.000    3.000
 X2L      CAM    OAB    CAA     120.000    3.000
 X2L      OAB    CAA    HAA3    109.470    3.000
 X2L      OAB    CAA    HAA2    109.470    3.000
 X2L      OAB    CAA    HAA1    109.470    3.000
 X2L      HAA3   CAA    HAA2    109.470    3.000
 X2L      HAA3   CAA    HAA1    109.470    3.000
 X2L      HAA2   CAA    HAA1    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
 X2L      CONST_1  OAA    CAR    NAL    CAT      180.000    0.000   0
 X2L      CONST_2  CAR    NAL    CAT    CAU        0.000    0.000   0
 X2L      CONST_3  NAL    CAT    CAJ    CAG      180.000    0.000   0
 X2L      CONST_4  CAT    CAJ    CAG    CAN        0.000    0.000   0
 X2L      CONST_5  CAJ    CAG    CAN    CAK        0.000    0.000   0
 X2L      CONST_6  CAG    CAN    NAB    HAB1     179.971    0.000   0
 X2L      CONST_7  CAG    CAN    CAK    CAU        0.000    0.000   0
 X2L      CONST_8  NAL    CAT    CAU    CAS        0.000    0.000   0
 X2L      CONST_9  CAT    CAU    CAK    CAN        0.000    0.000   0
 X2L      CONST_10 OAA    CAR    CAS    CAF        0.000    0.000   0
 X2L      CONST_11 CAR    CAS    CAU    CAT        0.000    0.000   0
 X2L      CONST_12 CAR    CAS    CAF    CAQ       -8.019    0.000   0
 X2L      var_1    CAS    CAF    CAQ    CAI      -39.505   20.000   1
 X2L      CONST_13 CAF    CAQ    CAH    CAO      180.000    0.000   0
 X2L      CONST_14 CAQ    CAH    CAO    CAM        0.000    0.000   0
 X2L      CONST_15 CAF    CAQ    CAI    CAP      180.000    0.000   0
 X2L      CONST_16 CAQ    CAI    CAP    CAM        0.000    0.000   0
 X2L      CONST_17 CAI    CAP    CAM    OAB      180.000    0.000   0
 X2L      CONST_18 CAP    CAM    CAO    CAH        0.000    0.000   0
 X2L      var_2    CAP    CAM    OAB    CAA        0.050   20.000   1
 X2L      var_3    CAM    OAB    CAA    HAA1     179.987   20.000   1
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
 X2L      plan-1    CAH       0.020
 X2L      plan-1    CAO       0.020
 X2L      plan-1    CAQ       0.020
 X2L      plan-1    HAH       0.020
 X2L      plan-1    CAM       0.020
 X2L      plan-1    CAP       0.020
 X2L      plan-1    CAI       0.020
 X2L      plan-1    HAO       0.020
 X2L      plan-1    OAB       0.020
 X2L      plan-1    HAP       0.020
 X2L      plan-1    HAI       0.020
 X2L      plan-1    CAF       0.020
 X2L      plan-1    HAF       0.020
 X2L      plan-2    CAF       0.020
 X2L      plan-2    CAQ       0.020
 X2L      plan-2    CAS       0.020
 X2L      plan-2    HAF       0.020
 X2L      plan-2    CAU       0.020
 X2L      plan-2    CAR       0.020
 X2L      plan-2    NAL       0.020
 X2L      plan-2    CAK       0.020
 X2L      plan-2    CAT       0.020
 X2L      plan-2    CAN       0.020
 X2L      plan-2    CAG       0.020
 X2L      plan-2    CAJ       0.020
 X2L      plan-2    HAK       0.020
 X2L      plan-2    NAB       0.020
 X2L      plan-2    HAG       0.020
 X2L      plan-2    HAJ       0.020
 X2L      plan-2    HAL       0.020
 X2L      plan-2    OAA       0.020
 X2L      plan-2    HAB2      0.020
 X2L      plan-2    HAB1      0.020
 X2L      plan-3    NAB       0.020
 X2L      plan-3    CAN       0.020
 X2L      plan-3    HAB1      0.020
 X2L      plan-3    HAB2      0.020
# ------------------------------------------------------
