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
MCV      MCV '5-[2-(2,5-dimethoxyphenyl)ethyl]thie' non-polymer        41  23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCV
#
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
 MCV           NAD    N    NH2       0.000      0.000    0.000    0.000
 MCV           HNAD   H    H         0.000      0.651   -0.769   -0.125
 MCV           HNAB   H    H         0.000     -0.986   -0.155   -0.188
 MCV           C6     C    CR6       0.000      0.448    1.239    0.420
 MCV           N1     N    NRD6      0.000      1.693    1.394    0.845
 MCV           C5     C    CR56      0.000     -0.419    2.362    0.402
 MCV           CAT    C    CR5       0.000     -1.807    2.471   -0.008
 MCV           CAG    C    CR15      0.000     -2.323    3.679    0.103
 MCV           HAG    H    H         0.000     -3.343    3.933   -0.158
 MCV           SAO    S    S2        0.000     -1.150    4.822    0.728
 MCV           C4     C    CR56      0.000      0.095    3.586    0.840
 MCV           N3     N    NRD6      0.000      1.367    3.649    1.253
 MCV           C2     C    CR6       0.000      2.136    2.576    1.252
 MCV           NAC    N    NH2       0.000      3.446    2.689    1.689
 MCV           HNAA   H    H         0.000      3.810    3.583    2.005
 MCV           HNAC   H    H         0.000      4.059    1.879    1.698
 MCV           CAJ    C    CH2       0.000     -2.597    1.294   -0.521
 MCV           HAJ    H    H         0.000     -1.951    0.664   -1.136
 MCV           HAJA   H    H         0.000     -3.433    1.653   -1.124
 MCV           CAI    C    CH2       0.000     -3.130    0.483    0.662
 MCV           HAI    H    H         0.000     -3.774    1.116    1.276
 MCV           HAIA   H    H         0.000     -2.292    0.126    1.264
 MCV           CAR    C    CR6       0.000     -3.919   -0.693    0.149
 MCV           CAU    C    CR6       0.000     -3.268   -1.869   -0.194
 MCV           CAF    C    CR16      0.000     -3.995   -2.953   -0.665
 MCV           HAF    H    H         0.000     -3.486   -3.871   -0.931
 MCV           OAN    O    O2        0.000     -1.917   -1.960   -0.066
 MCV           CAB    C    CH3       0.000     -1.313   -3.201   -0.437
 MCV           HABB   H    H         0.000     -1.708   -3.980    0.162
 MCV           HABA   H    H         0.000     -1.517   -3.403   -1.457
 MCV           HAB    H    H         0.000     -0.265   -3.141   -0.293
 MCV           CAH    C    CR16      0.000     -5.290   -0.601    0.020
 MCV           HAH    H    H         0.000     -5.798    0.317    0.287
 MCV           CAP    C    CR6       0.000     -6.017   -1.683   -0.452
 MCV           CAE    C    CR16      0.000     -5.367   -2.860   -0.794
 MCV           HAE    H    H         0.000     -5.935   -3.706   -1.163
 MCV           OAM    O    O2        0.000     -7.368   -1.593   -0.579
 MCV           CAA    C    CH3       0.000     -8.053   -2.746   -1.072
 MCV           HAAB   H    H         0.000     -7.692   -2.985   -2.039
 MCV           HAAA   H    H         0.000     -7.883   -3.564   -0.421
 MCV           HAA    H    H         0.000     -9.092   -2.546   -1.123
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
 MCV      NAD    n/a    C6     START
 MCV      HNAD   NAD    .      .
 MCV      HNAB   NAD    .      .
 MCV      C6     NAD    C5     .
 MCV      N1     C6     .      .
 MCV      C5     C6     CAT    .
 MCV      CAT    C5     CAJ    .
 MCV      CAG    CAT    SAO    .
 MCV      HAG    CAG    .      .
 MCV      SAO    CAG    C4     .
 MCV      C4     SAO    N3     .
 MCV      N3     C4     C2     .
 MCV      C2     N3     NAC    .
 MCV      NAC    C2     HNAC   .
 MCV      HNAA   NAC    .      .
 MCV      HNAC   NAC    .      .
 MCV      CAJ    CAT    CAI    .
 MCV      HAJ    CAJ    .      .
 MCV      HAJA   CAJ    .      .
 MCV      CAI    CAJ    CAR    .
 MCV      HAI    CAI    .      .
 MCV      HAIA   CAI    .      .
 MCV      CAR    CAI    CAH    .
 MCV      CAU    CAR    OAN    .
 MCV      CAF    CAU    HAF    .
 MCV      HAF    CAF    .      .
 MCV      OAN    CAU    CAB    .
 MCV      CAB    OAN    HAB    .
 MCV      HABB   CAB    .      .
 MCV      HABA   CAB    .      .
 MCV      HAB    CAB    .      .
 MCV      CAH    CAR    CAP    .
 MCV      HAH    CAH    .      .
 MCV      CAP    CAH    OAM    .
 MCV      CAE    CAP    HAE    .
 MCV      HAE    CAE    .      .
 MCV      OAM    CAP    CAA    .
 MCV      CAA    OAM    HAA    .
 MCV      HAAB   CAA    .      .
 MCV      HAAA   CAA    .      .
 MCV      HAA    CAA    .      END
 MCV      N1     C2     .    ADD
 MCV      C4     C5     .    ADD
 MCV      CAE    CAF    .    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
 MCV      N1     C2        double      1.350    0.020
 MCV      N1     C6        single      1.350    0.020
 MCV      C2     N3        single      1.350    0.020
 MCV      NAC    C2        single      1.355    0.020
 MCV      N3     C4        double      1.355    0.020
 MCV      C4     SAO       single      1.695    0.020
 MCV      C4     C5        single      1.490    0.020
 MCV      CAT    C5        single      1.490    0.020
 MCV      C5     C6        double      1.490    0.020
 MCV      C6     NAD       single      1.355    0.020
 MCV      CAA    OAM       single      1.426    0.020
 MCV      HAA    CAA       single      1.059    0.020
 MCV      HAAA   CAA       single      1.059    0.020
 MCV      HAAB   CAA       single      1.059    0.020
 MCV      CAB    OAN       single      1.426    0.020
 MCV      HAB    CAB       single      1.059    0.020
 MCV      HABA   CAB       single      1.059    0.020
 MCV      HABB   CAB       single      1.059    0.020
 MCV      HNAC   NAC       single      1.010    0.020
 MCV      HNAA   NAC       single      1.010    0.020
 MCV      HNAD   NAD       single      1.010    0.020
 MCV      HNAB   NAD       single      1.010    0.020
 MCV      CAE    CAP       double      1.390    0.020
 MCV      CAE    CAF       single      1.390    0.020
 MCV      HAE    CAE       single      1.083    0.020
 MCV      CAF    CAU       double      1.390    0.020
 MCV      HAF    CAF       single      1.083    0.020
 MCV      SAO    CAG       single      1.745    0.020
 MCV      CAG    CAT       double      1.387    0.020
 MCV      HAG    CAG       single      1.083    0.020
 MCV      CAP    CAH       single      1.390    0.020
 MCV      CAH    CAR       double      1.390    0.020
 MCV      HAH    CAH       single      1.083    0.020
 MCV      CAR    CAI       single      1.511    0.020
 MCV      CAI    CAJ       single      1.524    0.020
 MCV      HAI    CAI       single      1.092    0.020
 MCV      HAIA   CAI       single      1.092    0.020
 MCV      CAJ    CAT       single      1.510    0.020
 MCV      HAJ    CAJ       single      1.092    0.020
 MCV      HAJA   CAJ       single      1.092    0.020
 MCV      OAM    CAP       single      1.370    0.020
 MCV      OAN    CAU       single      1.370    0.020
 MCV      CAU    CAR       single      1.487    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
 MCV      HNAD   NAD    HNAB    120.000    3.000
 MCV      HNAD   NAD    C6      120.000    3.000
 MCV      HNAB   NAD    C6      120.000    3.000
 MCV      NAD    C6     N1      120.000    3.000
 MCV      NAD    C6     C5      120.000    3.000
 MCV      N1     C6     C5      120.000    3.000
 MCV      C6     N1     C2      120.000    3.000
 MCV      C6     C5     CAT     132.000    3.000
 MCV      C6     C5     C4      120.000    3.000
 MCV      CAT    C5     C4      108.000    3.000
 MCV      C5     CAT    CAG     108.000    3.000
 MCV      C5     CAT    CAJ     126.000    3.000
 MCV      CAG    CAT    CAJ     126.000    3.000
 MCV      CAT    CAG    HAG     126.000    3.000
 MCV      CAT    CAG    SAO     108.000    3.000
 MCV      HAG    CAG    SAO     108.000    3.000
 MCV      CAG    SAO    C4       92.191    3.000
 MCV      SAO    C4     N3      120.000    3.000
 MCV      SAO    C4     C5      120.000    3.000
 MCV      N3     C4     C5      120.000    3.000
 MCV      C4     N3     C2      120.000    3.000
 MCV      N3     C2     NAC     120.000    3.000
 MCV      N3     C2     N1      120.000    3.000
 MCV      NAC    C2     N1      120.000    3.000
 MCV      C2     NAC    HNAA    120.000    3.000
 MCV      C2     NAC    HNAC    120.000    3.000
 MCV      HNAA   NAC    HNAC    120.000    3.000
 MCV      CAT    CAJ    HAJ     109.470    3.000
 MCV      CAT    CAJ    HAJA    109.470    3.000
 MCV      CAT    CAJ    CAI     109.470    3.000
 MCV      HAJ    CAJ    HAJA    107.900    3.000
 MCV      HAJ    CAJ    CAI     109.470    3.000
 MCV      HAJA   CAJ    CAI     109.470    3.000
 MCV      CAJ    CAI    HAI     109.470    3.000
 MCV      CAJ    CAI    HAIA    109.470    3.000
 MCV      CAJ    CAI    CAR     109.470    3.000
 MCV      HAI    CAI    HAIA    107.900    3.000
 MCV      HAI    CAI    CAR     109.470    3.000
 MCV      HAIA   CAI    CAR     109.470    3.000
 MCV      CAI    CAR    CAU     120.000    3.000
 MCV      CAI    CAR    CAH     120.000    3.000
 MCV      CAU    CAR    CAH     120.000    3.000
 MCV      CAR    CAU    CAF     120.000    3.000
 MCV      CAR    CAU    OAN     120.000    3.000
 MCV      CAF    CAU    OAN     120.000    3.000
 MCV      CAU    CAF    HAF     120.000    3.000
 MCV      CAU    CAF    CAE     120.000    3.000
 MCV      HAF    CAF    CAE     120.000    3.000
 MCV      CAU    OAN    CAB     120.000    3.000
 MCV      OAN    CAB    HABB    109.470    3.000
 MCV      OAN    CAB    HABA    109.470    3.000
 MCV      OAN    CAB    HAB     109.470    3.000
 MCV      HABB   CAB    HABA    109.470    3.000
 MCV      HABB   CAB    HAB     109.470    3.000
 MCV      HABA   CAB    HAB     109.470    3.000
 MCV      CAR    CAH    HAH     120.000    3.000
 MCV      CAR    CAH    CAP     120.000    3.000
 MCV      HAH    CAH    CAP     120.000    3.000
 MCV      CAH    CAP    CAE     120.000    3.000
 MCV      CAH    CAP    OAM     120.000    3.000
 MCV      CAE    CAP    OAM     120.000    3.000
 MCV      CAP    CAE    HAE     120.000    3.000
 MCV      CAP    CAE    CAF     120.000    3.000
 MCV      HAE    CAE    CAF     120.000    3.000
 MCV      CAP    OAM    CAA     120.000    3.000
 MCV      OAM    CAA    HAAB    109.470    3.000
 MCV      OAM    CAA    HAAA    109.470    3.000
 MCV      OAM    CAA    HAA     109.470    3.000
 MCV      HAAB   CAA    HAAA    109.470    3.000
 MCV      HAAB   CAA    HAA     109.470    3.000
 MCV      HAAA   CAA    HAA     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
 MCV      CONST_1  HNAB   NAD    C6     C5        -9.520    0.000   0
 MCV      CONST_2  NAD    C6     N1     C2       180.000    0.000   0
 MCV      CONST_3  C6     N1     C2     N3         0.000    0.000   0
 MCV      CONST_4  NAD    C6     C5     CAT        0.000    0.000   0
 MCV      CONST_5  C6     C5     CAT    CAJ        0.000    0.000   0
 MCV      CONST_6  C5     CAT    CAG    SAO        0.000    0.000   0
 MCV      CONST_7  CAT    CAG    SAO    C4         0.000    0.000   0
 MCV      CONST_8  CAG    SAO    C4     N3       180.000    0.000   0
 MCV      CONST_9  SAO    C4     C5     C6       180.000    0.000   0
 MCV      CONST_10 SAO    C4     N3     C2       180.000    0.000   0
 MCV      CONST_11 C4     N3     C2     NAC      180.000    0.000   0
 MCV      CONST_12 N3     C2     NAC    HNAC     179.998    0.000   0
 MCV      var_1    C5     CAT    CAJ    CAI       82.413   20.000   2
 MCV      var_2    CAT    CAJ    CAI    CAR      180.000   20.000   3
 MCV      var_3    CAJ    CAI    CAR    CAH      -95.006   20.000   2
 MCV      CONST_13 CAI    CAR    CAU    OAN        0.000    0.000   0
 MCV      CONST_14 CAR    CAU    CAF    CAE        0.000    0.000   0
 MCV      var_4    CAR    CAU    OAN    CAB      179.980   20.000   1
 MCV      var_5    CAU    OAN    CAB    HAB      179.972   20.000   1
 MCV      CONST_15 CAI    CAR    CAH    CAP      180.000    0.000   0
 MCV      CONST_16 CAR    CAH    CAP    OAM      180.000    0.000   0
 MCV      CONST_17 CAH    CAP    CAE    CAF        0.000    0.000   0
 MCV      CONST_18 CAP    CAE    CAF    CAU        0.000    0.000   0
 MCV      var_6    CAH    CAP    OAM    CAA      179.955   20.000   1
 MCV      var_7    CAP    OAM    CAA    HAA     -179.984   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
 MCV      plan-1    N1        0.020
 MCV      plan-1    C2        0.020
 MCV      plan-1    C6        0.020
 MCV      plan-1    N3        0.020
 MCV      plan-1    NAC       0.020
 MCV      plan-1    C4        0.020
 MCV      plan-1    C5        0.020
 MCV      plan-1    SAO       0.020
 MCV      plan-1    CAG       0.020
 MCV      plan-1    CAT       0.020
 MCV      plan-1    NAD       0.020
 MCV      plan-1    HAG       0.020
 MCV      plan-1    CAJ       0.020
 MCV      plan-1    HNAA      0.020
 MCV      plan-1    HNAC      0.020
 MCV      plan-1    HNAD      0.020
 MCV      plan-1    HNAB      0.020
 MCV      plan-2    NAC       0.020
 MCV      plan-2    C2        0.020
 MCV      plan-2    HNAC      0.020
 MCV      plan-2    HNAA      0.020
 MCV      plan-3    NAD       0.020
 MCV      plan-3    C6        0.020
 MCV      plan-3    HNAD      0.020
 MCV      plan-3    HNAB      0.020
 MCV      plan-4    CAE       0.020
 MCV      plan-4    CAF       0.020
 MCV      plan-4    CAP       0.020
 MCV      plan-4    HAE       0.020
 MCV      plan-4    CAH       0.020
 MCV      plan-4    CAR       0.020
 MCV      plan-4    CAU       0.020
 MCV      plan-4    HAF       0.020
 MCV      plan-4    HAH       0.020
 MCV      plan-4    OAM       0.020
 MCV      plan-4    CAI       0.020
 MCV      plan-4    OAN       0.020
# ------------------------------------------------------
