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
MDY      MDY '(2Z)-N-(3-chloro-2'-methoxybiphenyl-' non-polymer        39  24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MDY
#
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
 MDY           NAC    N    NS        0.000      0.000    0.000    0.000
 MDY           CAG    C    CSP       0.000     -0.770    0.833    0.061
 MDY           CAS    C    C         0.000     -1.741    1.883    0.137
 MDY           CAQ    C    C         0.000     -1.386    3.107    0.622
 MDY           OAE    O    OH1       0.000     -2.298    4.091    0.694
 MDY           HOAE   H    H         0.000     -1.888    4.890    1.057
 MDY           CAB    C    CH3       0.000      0.029    3.355    1.078
 MDY           HABB   H    H         0.000      0.030    4.081    1.850
 MDY           HABA   H    H         0.000      0.447    2.453    1.443
 MDY           HAB    H    H         0.000      0.607    3.707    0.263
 MDY           CAR    C    C         0.000     -3.121    1.641   -0.308
 MDY           OAD    O    O         0.000     -3.946    2.532   -0.243
 MDY           NAO    N    NH1       0.000     -3.472    0.431   -0.788
 MDY           HNAO   H    H         0.000     -2.811   -0.332   -0.765
 MDY           CAV    C    CR6       0.000     -4.751    0.234   -1.318
 MDY           CAT    C    CR6       0.000     -5.305   -1.042   -1.337
 MDY           CLAF   CL   CL        0.000     -4.409   -2.387   -0.703
 MDY           CAN    C    CR16      0.000     -6.566   -1.239   -1.861
 MDY           HAN    H    H         0.000     -6.998   -2.232   -1.877
 MDY           CAM    C    CR16      0.000     -5.463    1.311   -1.830
 MDY           HAM    H    H         0.000     -5.028    2.302   -1.818
 MDY           CAL    C    CR16      0.000     -6.725    1.119   -2.353
 MDY           HAL    H    H         0.000     -7.280    1.959   -2.752
 MDY           CAU    C    CR6       0.000     -7.285   -0.158   -2.370
 MDY           CAX    C    CR6       0.000     -8.641   -0.367   -2.933
 MDY           CAW    C    CR6       0.000     -9.705    0.442   -2.521
 MDY           OAP    O    O2        0.000     -9.500    1.421   -1.602
 MDY           CAA    C    CH3       0.000    -10.633    2.211   -1.234
 MDY           HAAB   H    H         0.000    -11.381    1.585   -0.821
 MDY           HAAA   H    H         0.000    -10.342    2.933   -0.516
 MDY           HAA    H    H         0.000    -11.016    2.701   -2.091
 MDY           CAK    C    CR16      0.000     -8.861   -1.372   -3.870
 MDY           HAK    H    H         0.000     -8.042   -2.007   -4.187
 MDY           CAI    C    CR16      0.000    -10.124   -1.560   -4.397
 MDY           HAI    H    H         0.000    -10.293   -2.340   -5.128
 MDY           CAH    C    CR16      0.000    -11.173   -0.755   -3.992
 MDY           HAH    H    H         0.000    -12.161   -0.907   -4.409
 MDY           CAJ    C    CR16      0.000    -10.967    0.243   -3.057
 MDY           HAJ    H    H         0.000    -11.792    0.870   -2.744
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
 MDY      NAC    n/a    CAG    START
 MDY      CAG    NAC    CAS    .
 MDY      CAS    CAG    CAR    .
 MDY      CAQ    CAS    CAB    .
 MDY      OAE    CAQ    HOAE   .
 MDY      HOAE   OAE    .      .
 MDY      CAB    CAQ    HAB    .
 MDY      HABB   CAB    .      .
 MDY      HABA   CAB    .      .
 MDY      HAB    CAB    .      .
 MDY      CAR    CAS    NAO    .
 MDY      OAD    CAR    .      .
 MDY      NAO    CAR    CAV    .
 MDY      HNAO   NAO    .      .
 MDY      CAV    NAO    CAM    .
 MDY      CAT    CAV    CAN    .
 MDY      CLAF   CAT    .      .
 MDY      CAN    CAT    HAN    .
 MDY      HAN    CAN    .      .
 MDY      CAM    CAV    CAL    .
 MDY      HAM    CAM    .      .
 MDY      CAL    CAM    CAU    .
 MDY      HAL    CAL    .      .
 MDY      CAU    CAL    CAX    .
 MDY      CAX    CAU    CAK    .
 MDY      CAW    CAX    OAP    .
 MDY      OAP    CAW    CAA    .
 MDY      CAA    OAP    HAA    .
 MDY      HAAB   CAA    .      .
 MDY      HAAA   CAA    .      .
 MDY      HAA    CAA    .      .
 MDY      CAK    CAX    CAI    .
 MDY      HAK    CAK    .      .
 MDY      CAI    CAK    CAH    .
 MDY      HAI    CAI    .      .
 MDY      CAH    CAI    CAJ    .
 MDY      HAH    CAH    .      .
 MDY      CAJ    CAH    HAJ    .
 MDY      HAJ    CAJ    .      END
 MDY      CAW    CAJ    .    ADD
 MDY      CAU    CAN    .    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
 MDY      CAA    OAP       single      1.426    0.020
 MDY      OAP    CAW       single      1.370    0.020
 MDY      CAW    CAJ       double      1.390    0.020
 MDY      CAW    CAX       single      1.487    0.020
 MDY      CAJ    CAH       single      1.390    0.020
 MDY      CAH    CAI       double      1.390    0.020
 MDY      CAI    CAK       single      1.390    0.020
 MDY      CAK    CAX       double      1.390    0.020
 MDY      CAX    CAU       single      1.487    0.020
 MDY      CAU    CAN       double      1.390    0.020
 MDY      CAU    CAL       single      1.390    0.020
 MDY      CAN    CAT       single      1.390    0.020
 MDY      CLAF   CAT       single      1.795    0.020
 MDY      CAT    CAV       double      1.487    0.020
 MDY      CAL    CAM       double      1.390    0.020
 MDY      CAM    CAV       single      1.390    0.020
 MDY      CAV    NAO       single      1.350    0.020
 MDY      NAO    CAR       single      1.330    0.020
 MDY      OAD    CAR       double      1.220    0.020
 MDY      CAR    CAS       single      1.460    0.020
 MDY      CAS    CAG       single      1.255    0.020
 MDY      CAQ    CAS       double      1.330    0.020
 MDY      CAG    NAC       triple      1.158    0.020
 MDY      CAB    CAQ       single      1.500    0.020
 MDY      OAE    CAQ       single      1.330    0.020
 MDY      HAA    CAA       single      1.059    0.020
 MDY      HAAA   CAA       single      1.059    0.020
 MDY      HAAB   CAA       single      1.059    0.020
 MDY      HAJ    CAJ       single      1.083    0.020
 MDY      HAH    CAH       single      1.083    0.020
 MDY      HAI    CAI       single      1.083    0.020
 MDY      HAK    CAK       single      1.083    0.020
 MDY      HAN    CAN       single      1.083    0.020
 MDY      HAL    CAL       single      1.083    0.020
 MDY      HAM    CAM       single      1.083    0.020
 MDY      HNAO   NAO       single      1.010    0.020
 MDY      HAB    CAB       single      1.059    0.020
 MDY      HABA   CAB       single      1.059    0.020
 MDY      HABB   CAB       single      1.059    0.020
 MDY      HOAE   OAE       single      0.967    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
 MDY      NAC    CAG    CAS     180.000    3.000
 MDY      CAG    CAS    CAQ     120.000    3.000
 MDY      CAG    CAS    CAR     120.000    3.000
 MDY      CAQ    CAS    CAR     120.000    3.000
 MDY      CAS    CAQ    OAE     120.000    3.000
 MDY      CAS    CAQ    CAB     120.000    3.000
 MDY      OAE    CAQ    CAB     120.000    3.000
 MDY      CAQ    OAE    HOAE    109.470    3.000
 MDY      CAQ    CAB    HABB    109.470    3.000
 MDY      CAQ    CAB    HABA    109.470    3.000
 MDY      CAQ    CAB    HAB     109.470    3.000
 MDY      HABB   CAB    HABA    109.470    3.000
 MDY      HABB   CAB    HAB     109.470    3.000
 MDY      HABA   CAB    HAB     109.470    3.000
 MDY      CAS    CAR    OAD     120.500    3.000
 MDY      CAS    CAR    NAO     120.000    3.000
 MDY      OAD    CAR    NAO     123.000    3.000
 MDY      CAR    NAO    HNAO    120.000    3.000
 MDY      CAR    NAO    CAV     120.000    3.000
 MDY      HNAO   NAO    CAV     120.000    3.000
 MDY      NAO    CAV    CAT     120.000    3.000
 MDY      NAO    CAV    CAM     120.000    3.000
 MDY      CAT    CAV    CAM     120.000    3.000
 MDY      CAV    CAT    CLAF    120.000    3.000
 MDY      CAV    CAT    CAN     120.000    3.000
 MDY      CLAF   CAT    CAN     120.000    3.000
 MDY      CAT    CAN    HAN     120.000    3.000
 MDY      CAT    CAN    CAU     120.000    3.000
 MDY      HAN    CAN    CAU     120.000    3.000
 MDY      CAV    CAM    HAM     120.000    3.000
 MDY      CAV    CAM    CAL     120.000    3.000
 MDY      HAM    CAM    CAL     120.000    3.000
 MDY      CAM    CAL    HAL     120.000    3.000
 MDY      CAM    CAL    CAU     120.000    3.000
 MDY      HAL    CAL    CAU     120.000    3.000
 MDY      CAL    CAU    CAX     120.000    3.000
 MDY      CAL    CAU    CAN     120.000    3.000
 MDY      CAX    CAU    CAN     120.000    3.000
 MDY      CAU    CAX    CAW     120.000    3.000
 MDY      CAU    CAX    CAK     120.000    3.000
 MDY      CAW    CAX    CAK     120.000    3.000
 MDY      CAX    CAW    OAP     120.000    3.000
 MDY      CAX    CAW    CAJ     120.000    3.000
 MDY      OAP    CAW    CAJ     120.000    3.000
 MDY      CAW    OAP    CAA     120.000    3.000
 MDY      OAP    CAA    HAAB    109.470    3.000
 MDY      OAP    CAA    HAAA    109.470    3.000
 MDY      OAP    CAA    HAA     109.470    3.000
 MDY      HAAB   CAA    HAAA    109.470    3.000
 MDY      HAAB   CAA    HAA     109.470    3.000
 MDY      HAAA   CAA    HAA     109.470    3.000
 MDY      CAX    CAK    HAK     120.000    3.000
 MDY      CAX    CAK    CAI     120.000    3.000
 MDY      HAK    CAK    CAI     120.000    3.000
 MDY      CAK    CAI    HAI     120.000    3.000
 MDY      CAK    CAI    CAH     120.000    3.000
 MDY      HAI    CAI    CAH     120.000    3.000
 MDY      CAI    CAH    HAH     120.000    3.000
 MDY      CAI    CAH    CAJ     120.000    3.000
 MDY      HAH    CAH    CAJ     120.000    3.000
 MDY      CAH    CAJ    HAJ     120.000    3.000
 MDY      CAH    CAJ    CAW     120.000    3.000
 MDY      HAJ    CAJ    CAW     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
 MDY      var_1    NAC    CAG    CAS    CAR        0.603   20.000   1
 MDY      CONST_1  CAG    CAS    CAQ    CAB       -0.008    0.000   0
 MDY      var_2    CAS    CAQ    OAE    HOAE    -179.987   20.000   1
 MDY      var_3    CAS    CAQ    CAB    HAB       89.974   20.000   1
 MDY      var_4    CAG    CAS    CAR    NAO        0.002   20.000   1
 MDY      CONST_2  CAS    CAR    NAO    CAV      180.000    0.000   0
 MDY      var_5    CAR    NAO    CAV    CAM       24.943   20.000   1
 MDY      CONST_3  NAO    CAV    CAT    CAN      180.000    0.000   0
 MDY      CONST_4  CAV    CAT    CAN    CAU        0.000    0.000   0
 MDY      CONST_5  NAO    CAV    CAM    CAL      180.000    0.000   0
 MDY      CONST_6  CAV    CAM    CAL    CAU        0.000    0.000   0
 MDY      CONST_7  CAM    CAL    CAU    CAX      180.000    0.000   0
 MDY      CONST_8  CAL    CAU    CAN    CAT        0.000    0.000   0
 MDY      CONST_9  CAL    CAU    CAX    CAK      180.000    0.000   0
 MDY      CONST_10 CAU    CAX    CAW    OAP        0.000    0.000   0
 MDY      CONST_11 CAX    CAW    CAJ    CAH        0.000    0.000   0
 MDY      var_6    CAX    CAW    OAP    CAA      179.734   20.000   1
 MDY      var_7    CAW    OAP    CAA    HAA      -60.000   20.000   1
 MDY      CONST_12 CAU    CAX    CAK    CAI      180.000    0.000   0
 MDY      CONST_13 CAX    CAK    CAI    CAH        0.000    0.000   0
 MDY      CONST_14 CAK    CAI    CAH    CAJ        0.000    0.000   0
 MDY      CONST_15 CAI    CAH    CAJ    CAW        0.000    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
 MDY      plan-1    CAW       0.020
 MDY      plan-1    OAP       0.020
 MDY      plan-1    CAJ       0.020
 MDY      plan-1    CAX       0.020
 MDY      plan-1    CAH       0.020
 MDY      plan-1    CAI       0.020
 MDY      plan-1    CAK       0.020
 MDY      plan-1    HAJ       0.020
 MDY      plan-1    HAH       0.020
 MDY      plan-1    HAI       0.020
 MDY      plan-1    HAK       0.020
 MDY      plan-1    CAU       0.020
 MDY      plan-2    CAU       0.020
 MDY      plan-2    CAX       0.020
 MDY      plan-2    CAN       0.020
 MDY      plan-2    CAL       0.020
 MDY      plan-2    CAT       0.020
 MDY      plan-2    CAM       0.020
 MDY      plan-2    CAV       0.020
 MDY      plan-2    HAN       0.020
 MDY      plan-2    CLAF      0.020
 MDY      plan-2    HAL       0.020
 MDY      plan-2    HAM       0.020
 MDY      plan-2    NAO       0.020
 MDY      plan-2    HNAO      0.020
 MDY      plan-3    NAO       0.020
 MDY      plan-3    CAV       0.020
 MDY      plan-3    CAR       0.020
 MDY      plan-3    HNAO      0.020
 MDY      plan-4    CAR       0.020
 MDY      plan-4    NAO       0.020
 MDY      plan-4    OAD       0.020
 MDY      plan-4    CAS       0.020
 MDY      plan-4    HNAO      0.020
 MDY      plan-5    CAS       0.020
 MDY      plan-5    CAR       0.020
 MDY      plan-5    CAG       0.020
 MDY      plan-5    CAQ       0.020
 MDY      plan-5    CAB       0.020
 MDY      plan-5    OAE       0.020
# ------------------------------------------------------
