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
MMH      MMH 'N-[3-(acetylamino)phenyl]-5-{(2E)-2-' non-polymer        52  30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MMH
#
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
 MMH           OAQ    O    O         0.000      0.000    0.000    0.000
 MMH           CAG    C    C         0.000     -0.827    0.336   -0.827
 MMH           NAR    N    NH1       0.000     -0.962   -0.366   -1.969
 MMH           HNAR   H    H         0.000     -1.694   -0.130   -2.624
 MMH           CAS    C    CR6       0.000     -0.088   -1.421   -2.248
 MMH           CAZ    C    CR16      0.000      0.305   -1.670   -3.557
 MMH           HAZ    H    H         0.000     -0.065   -1.047   -4.362
 MMH           CAV    C    CR16      0.000      0.386   -2.223   -1.218
 MMH           HAV    H    H         0.000      0.083   -2.027   -0.197
 MMH           CAW    C    CR16      0.000      1.246   -3.269   -1.495
 MMH           HAW    H    H         0.000      1.611   -3.895   -0.690
 MMH           CAX    C    CR16      0.000      1.639   -3.519   -2.795
 MMH           HAX    H    H         0.000      2.313   -4.340   -3.008
 MMH           CAY    C    CR6       0.000      1.171   -2.718   -3.830
 MMH           NBA    N    NH1       0.000      1.569   -2.973   -5.147
 MMH           HNBA   H    H         0.000      1.719   -3.923   -5.454
 MMH           CBB    C    C         0.000      1.753   -1.949   -6.004
 MMH           OBD    O    O         0.000      1.493   -0.816   -5.661
 MMH           CBC    C    CH3       0.000      2.281   -2.215   -7.391
 MMH           HBCB   H    H         0.000      3.237   -2.668   -7.326
 MMH           HBCA   H    H         0.000      1.619   -2.863   -7.905
 MMH           HBC    H    H         0.000      2.361   -1.301   -7.921
 MMH           CAD    C    CR5       0.000     -1.678    1.506   -0.579
 MMH           CAC    C    CR5       0.000     -2.922    1.510    0.049
 MMH           NAB    N    NR15      0.000     -3.352    2.789    0.071
 MMH           HNAB   H    H         0.000     -4.248    3.122    0.480
 MMH           NAA    N    NRD5      0.000     -2.389    3.591   -0.550
 MMH           CAE    C    CR5       0.000     -1.394    2.844   -0.939
 MMH           CAF    C    CH3       0.000     -0.155    3.324   -1.651
 MMH           HAFB   H    H         0.000      0.061    4.317   -1.354
 MMH           HAFA   H    H         0.000      0.661    2.696   -1.401
 MMH           HAF    H    H         0.000     -0.315    3.295   -2.697
 MMH           NAH    N    NH1       0.000     -3.587    0.413    0.556
 MMH           HNAH   H    H         0.000     -3.171   -0.505    0.488
 MMH           NAI    N    N         0.000     -4.838    0.572    1.164
 MMH           CAJ    C    C1        0.000     -5.464   -0.461    1.642
 MMH           HAJ    H    H         0.000     -5.021   -1.440    1.570
 MMH           CAL    C    CR6       0.000     -6.782   -0.294    2.282
 MMH           CAM    C    CR16      0.000     -7.356    0.977    2.381
 MMH           HAM    H    H         0.000     -6.832    1.841    1.991
 MMH           CAN    C    CR16      0.000     -8.590    1.128    2.976
 MMH           HAN    H    H         0.000     -9.040    2.111    3.046
 MMH           CAO    C    CR6       0.000     -9.258    0.022    3.485
 MMH           OAT    O    O2        0.000    -10.472    0.177    4.075
 MMH           CAU    C    CH3       0.000    -11.000    1.503    4.136
 MMH           HAUB   H    H         0.000    -10.338    2.122    4.684
 MMH           HAUA   H    H         0.000    -11.110    1.885    3.155
 MMH           HAU    H    H         0.000    -11.944    1.485    4.616
 MMH           CAP    C    CR16      0.000     -8.689   -1.242    3.395
 MMH           HAP    H    H         0.000     -9.213   -2.101    3.795
 MMH           CAK    C    CR16      0.000     -7.457   -1.404    2.796
 MMH           HAK    H    H         0.000     -7.014   -2.389    2.725
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
 MMH      OAQ    n/a    CAG    START
 MMH      CAG    OAQ    CAD    .
 MMH      NAR    CAG    CAS    .
 MMH      HNAR   NAR    .      .
 MMH      CAS    NAR    CAV    .
 MMH      CAZ    CAS    HAZ    .
 MMH      HAZ    CAZ    .      .
 MMH      CAV    CAS    CAW    .
 MMH      HAV    CAV    .      .
 MMH      CAW    CAV    CAX    .
 MMH      HAW    CAW    .      .
 MMH      CAX    CAW    CAY    .
 MMH      HAX    CAX    .      .
 MMH      CAY    CAX    NBA    .
 MMH      NBA    CAY    CBB    .
 MMH      HNBA   NBA    .      .
 MMH      CBB    NBA    CBC    .
 MMH      OBD    CBB    .      .
 MMH      CBC    CBB    HBC    .
 MMH      HBCB   CBC    .      .
 MMH      HBCA   CBC    .      .
 MMH      HBC    CBC    .      .
 MMH      CAD    CAG    CAC    .
 MMH      CAC    CAD    NAH    .
 MMH      NAB    CAC    NAA    .
 MMH      HNAB   NAB    .      .
 MMH      NAA    NAB    CAE    .
 MMH      CAE    NAA    CAF    .
 MMH      CAF    CAE    HAF    .
 MMH      HAFB   CAF    .      .
 MMH      HAFA   CAF    .      .
 MMH      HAF    CAF    .      .
 MMH      NAH    CAC    NAI    .
 MMH      HNAH   NAH    .      .
 MMH      NAI    NAH    CAJ    .
 MMH      CAJ    NAI    CAL    .
 MMH      HAJ    CAJ    .      .
 MMH      CAL    CAJ    CAM    .
 MMH      CAM    CAL    CAN    .
 MMH      HAM    CAM    .      .
 MMH      CAN    CAM    CAO    .
 MMH      HAN    CAN    .      .
 MMH      CAO    CAN    CAP    .
 MMH      OAT    CAO    CAU    .
 MMH      CAU    OAT    HAU    .
 MMH      HAUB   CAU    .      .
 MMH      HAUA   CAU    .      .
 MMH      HAU    CAU    .      .
 MMH      CAP    CAO    CAK    .
 MMH      HAP    CAP    .      .
 MMH      CAK    CAP    HAK    .
 MMH      HAK    CAK    .      END
 MMH      CAY    CAZ    .    ADD
 MMH      CAD    CAE    .    ADD
 MMH      CAL    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
 MMH      CBC    CBB       single      1.500    0.020
 MMH      OBD    CBB       double      1.220    0.020
 MMH      CBB    NBA       single      1.330    0.020
 MMH      NBA    CAY       single      1.350    0.020
 MMH      CAY    CAZ       double      1.390    0.020
 MMH      CAY    CAX       single      1.390    0.020
 MMH      CAZ    CAS       single      1.390    0.020
 MMH      CAX    CAW       double      1.390    0.020
 MMH      CAW    CAV       single      1.390    0.020
 MMH      CAV    CAS       double      1.390    0.020
 MMH      CAS    NAR       single      1.350    0.020
 MMH      NAR    CAG       single      1.330    0.020
 MMH      CAG    OAQ       double      1.220    0.020
 MMH      CAD    CAG       single      1.490    0.020
 MMH      CAD    CAE       single      1.490    0.020
 MMH      CAC    CAD       double      1.490    0.020
 MMH      CAF    CAE       single      1.506    0.020
 MMH      CAE    NAA       double      1.350    0.020
 MMH      NAA    NAB       single      1.402    0.020
 MMH      NAB    CAC       single      1.340    0.020
 MMH      NAH    CAC       single      1.350    0.020
 MMH      NAI    NAH       single      1.320    0.020
 MMH      CAJ    NAI       double      1.260    0.020
 MMH      CAL    CAJ       single      1.480    0.020
 MMH      CAL    CAK       double      1.390    0.020
 MMH      CAM    CAL       single      1.390    0.020
 MMH      CAK    CAP       single      1.390    0.020
 MMH      CAP    CAO       double      1.390    0.020
 MMH      OAT    CAO       single      1.370    0.020
 MMH      CAO    CAN       single      1.390    0.020
 MMH      CAU    OAT       single      1.426    0.020
 MMH      CAN    CAM       double      1.390    0.020
 MMH      HBC    CBC       single      1.059    0.020
 MMH      HBCA   CBC       single      1.059    0.020
 MMH      HBCB   CBC       single      1.059    0.020
 MMH      HNBA   NBA       single      1.010    0.020
 MMH      HAZ    CAZ       single      1.083    0.020
 MMH      HAX    CAX       single      1.083    0.020
 MMH      HAW    CAW       single      1.083    0.020
 MMH      HAV    CAV       single      1.083    0.020
 MMH      HNAR   NAR       single      1.010    0.020
 MMH      HAF    CAF       single      1.059    0.020
 MMH      HAFA   CAF       single      1.059    0.020
 MMH      HAFB   CAF       single      1.059    0.020
 MMH      HNAB   NAB       single      1.040    0.020
 MMH      HNAH   NAH       single      1.010    0.020
 MMH      HAJ    CAJ       single      1.077    0.020
 MMH      HAK    CAK       single      1.083    0.020
 MMH      HAP    CAP       single      1.083    0.020
 MMH      HAU    CAU       single      1.059    0.020
 MMH      HAUA   CAU       single      1.059    0.020
 MMH      HAUB   CAU       single      1.059    0.020
 MMH      HAN    CAN       single      1.083    0.020
 MMH      HAM    CAM       single      1.083    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
 MMH      OAQ    CAG    NAR     123.000    3.000
 MMH      OAQ    CAG    CAD     120.500    3.000
 MMH      NAR    CAG    CAD     120.000    3.000
 MMH      CAG    NAR    HNAR    120.000    3.000
 MMH      CAG    NAR    CAS     120.000    3.000
 MMH      HNAR   NAR    CAS     120.000    3.000
 MMH      NAR    CAS    CAZ     120.000    3.000
 MMH      NAR    CAS    CAV     120.000    3.000
 MMH      CAZ    CAS    CAV     120.000    3.000
 MMH      CAS    CAZ    HAZ     120.000    3.000
 MMH      CAS    CAZ    CAY     120.000    3.000
 MMH      HAZ    CAZ    CAY     120.000    3.000
 MMH      CAS    CAV    HAV     120.000    3.000
 MMH      CAS    CAV    CAW     120.000    3.000
 MMH      HAV    CAV    CAW     120.000    3.000
 MMH      CAV    CAW    HAW     120.000    3.000
 MMH      CAV    CAW    CAX     120.000    3.000
 MMH      HAW    CAW    CAX     120.000    3.000
 MMH      CAW    CAX    HAX     120.000    3.000
 MMH      CAW    CAX    CAY     120.000    3.000
 MMH      HAX    CAX    CAY     120.000    3.000
 MMH      CAX    CAY    NBA     120.000    3.000
 MMH      CAX    CAY    CAZ     120.000    3.000
 MMH      NBA    CAY    CAZ     120.000    3.000
 MMH      CAY    NBA    HNBA    120.000    3.000
 MMH      CAY    NBA    CBB     120.000    3.000
 MMH      HNBA   NBA    CBB     120.000    3.000
 MMH      NBA    CBB    OBD     123.000    3.000
 MMH      NBA    CBB    CBC     116.500    3.000
 MMH      OBD    CBB    CBC     123.000    3.000
 MMH      CBB    CBC    HBCB    109.470    3.000
 MMH      CBB    CBC    HBCA    109.470    3.000
 MMH      CBB    CBC    HBC     109.470    3.000
 MMH      HBCB   CBC    HBCA    109.470    3.000
 MMH      HBCB   CBC    HBC     109.470    3.000
 MMH      HBCA   CBC    HBC     109.470    3.000
 MMH      CAG    CAD    CAC     117.000    3.000
 MMH      CAG    CAD    CAE     117.000    3.000
 MMH      CAC    CAD    CAE     108.000    3.000
 MMH      CAD    CAC    NAB     108.000    3.000
 MMH      CAD    CAC    NAH     108.000    3.000
 MMH      NAB    CAC    NAH     108.000    3.000
 MMH      CAC    NAB    HNAB    126.000    3.000
 MMH      CAC    NAB    NAA     108.000    3.000
 MMH      HNAB   NAB    NAA     108.000    3.000
 MMH      NAB    NAA    CAE     108.000    3.000
 MMH      NAA    CAE    CAF     126.000    3.000
 MMH      NAA    CAE    CAD     108.000    3.000
 MMH      CAF    CAE    CAD     126.000    3.000
 MMH      CAE    CAF    HAFB    109.470    3.000
 MMH      CAE    CAF    HAFA    109.470    3.000
 MMH      CAE    CAF    HAF     109.470    3.000
 MMH      HAFB   CAF    HAFA    109.470    3.000
 MMH      HAFB   CAF    HAF     109.470    3.000
 MMH      HAFA   CAF    HAF     109.470    3.000
 MMH      CAC    NAH    HNAH    120.000    3.000
 MMH      CAC    NAH    NAI     120.000    3.000
 MMH      HNAH   NAH    NAI     120.000    3.000
 MMH      NAH    NAI    CAJ     120.000    3.000
 MMH      NAI    CAJ    HAJ     120.000    3.000
 MMH      NAI    CAJ    CAL     120.000    3.000
 MMH      HAJ    CAJ    CAL     120.000    3.000
 MMH      CAJ    CAL    CAM     120.000    3.000
 MMH      CAJ    CAL    CAK     120.000    3.000
 MMH      CAM    CAL    CAK     120.000    3.000
 MMH      CAL    CAM    HAM     120.000    3.000
 MMH      CAL    CAM    CAN     120.000    3.000
 MMH      HAM    CAM    CAN     120.000    3.000
 MMH      CAM    CAN    HAN     120.000    3.000
 MMH      CAM    CAN    CAO     120.000    3.000
 MMH      HAN    CAN    CAO     120.000    3.000
 MMH      CAN    CAO    OAT     120.000    3.000
 MMH      CAN    CAO    CAP     120.000    3.000
 MMH      OAT    CAO    CAP     120.000    3.000
 MMH      CAO    OAT    CAU     120.000    3.000
 MMH      OAT    CAU    HAUB    109.470    3.000
 MMH      OAT    CAU    HAUA    109.470    3.000
 MMH      OAT    CAU    HAU     109.470    3.000
 MMH      HAUB   CAU    HAUA    109.470    3.000
 MMH      HAUB   CAU    HAU     109.470    3.000
 MMH      HAUA   CAU    HAU     109.470    3.000
 MMH      CAO    CAP    HAP     120.000    3.000
 MMH      CAO    CAP    CAK     120.000    3.000
 MMH      HAP    CAP    CAK     120.000    3.000
 MMH      CAP    CAK    HAK     120.000    3.000
 MMH      CAP    CAK    CAL     120.000    3.000
 MMH      HAK    CAK    CAL     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
 MMH      CONST_1  OAQ    CAG    NAR    CAS        0.000    0.000   0
 MMH      var_1    CAG    NAR    CAS    CAV       35.172   20.000   1
 MMH      CONST_2  NAR    CAS    CAZ    CAY      180.000    0.000   0
 MMH      CONST_3  NAR    CAS    CAV    CAW      180.000    0.000   0
 MMH      CONST_4  CAS    CAV    CAW    CAX        0.000    0.000   0
 MMH      CONST_5  CAV    CAW    CAX    CAY        0.000    0.000   0
 MMH      CONST_6  CAW    CAX    CAY    NBA      180.000    0.000   0
 MMH      CONST_7  CAX    CAY    CAZ    CAS        0.000    0.000   0
 MMH      var_2    CAX    CAY    NBA    CBB     -145.145   20.000   1
 MMH      CONST_8  CAY    NBA    CBB    CBC      180.000    0.000   0
 MMH      var_3    NBA    CBB    CBC    HBC      179.994   20.000   1
 MMH      var_4    OAQ    CAG    CAD    CAC      -90.267   20.000   1
 MMH      CONST_9  CAG    CAD    CAE    NAA      180.000    0.000   0
 MMH      CONST_10 CAG    CAD    CAC    NAH        0.000    0.000   0
 MMH      CONST_11 CAD    CAC    NAB    NAA        0.000    0.000   0
 MMH      CONST_12 CAC    NAB    NAA    CAE        0.000    0.000   0
 MMH      CONST_13 NAB    NAA    CAE    CAF      180.000    0.000   0
 MMH      var_5    NAA    CAE    CAF    HAF      -89.975   20.000   1
 MMH      var_6    CAD    CAC    NAH    NAI      179.985   20.000   1
 MMH      var_7    CAC    NAH    NAI    CAJ     -179.965   20.000   1
 MMH      CONST_14 NAH    NAI    CAJ    CAL      179.995    0.000   0
 MMH      var_8    NAI    CAJ    CAL    CAM       -0.269   20.000   1
 MMH      CONST_15 CAJ    CAL    CAK    CAP      180.000    0.000   0
 MMH      CONST_16 CAJ    CAL    CAM    CAN      180.000    0.000   0
 MMH      CONST_17 CAL    CAM    CAN    CAO        0.000    0.000   0
 MMH      CONST_18 CAM    CAN    CAO    CAP        0.000    0.000   0
 MMH      var_9    CAN    CAO    OAT    CAU       -0.006   20.000   1
 MMH      var_10   CAO    OAT    CAU    HAU      179.976   20.000   1
 MMH      CONST_19 CAN    CAO    CAP    CAK        0.000    0.000   0
 MMH      CONST_20 CAO    CAP    CAK    CAL        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
 MMH      plan-1    CBB       0.020
 MMH      plan-1    CBC       0.020
 MMH      plan-1    OBD       0.020
 MMH      plan-1    NBA       0.020
 MMH      plan-1    HNBA      0.020
 MMH      plan-2    NBA       0.020
 MMH      plan-2    CBB       0.020
 MMH      plan-2    CAY       0.020
 MMH      plan-2    HNBA      0.020
 MMH      plan-3    CAY       0.020
 MMH      plan-3    NBA       0.020
 MMH      plan-3    CAZ       0.020
 MMH      plan-3    CAX       0.020
 MMH      plan-3    CAW       0.020
 MMH      plan-3    CAV       0.020
 MMH      plan-3    CAS       0.020
 MMH      plan-3    HAZ       0.020
 MMH      plan-3    HAX       0.020
 MMH      plan-3    HAW       0.020
 MMH      plan-3    HAV       0.020
 MMH      plan-3    NAR       0.020
 MMH      plan-3    HNBA      0.020
 MMH      plan-3    HNAR      0.020
 MMH      plan-4    NAR       0.020
 MMH      plan-4    CAS       0.020
 MMH      plan-4    CAG       0.020
 MMH      plan-4    HNAR      0.020
 MMH      plan-5    CAG       0.020
 MMH      plan-5    NAR       0.020
 MMH      plan-5    OAQ       0.020
 MMH      plan-5    CAD       0.020
 MMH      plan-5    HNAR      0.020
 MMH      plan-6    CAD       0.020
 MMH      plan-6    CAG       0.020
 MMH      plan-6    CAE       0.020
 MMH      plan-6    CAC       0.020
 MMH      plan-6    NAA       0.020
 MMH      plan-6    NAB       0.020
 MMH      plan-6    CAF       0.020
 MMH      plan-6    HNAB      0.020
 MMH      plan-6    NAH       0.020
 MMH      plan-6    HNAH      0.020
 MMH      plan-7    NAH       0.020
 MMH      plan-7    CAC       0.020
 MMH      plan-7    NAI       0.020
 MMH      plan-7    HNAH      0.020
 MMH      plan-8    NAI       0.020
 MMH      plan-8    NAH       0.020
 MMH      plan-8    CAJ       0.020
 MMH      plan-8    CAL       0.020
 MMH      plan-8    HAJ       0.020
 MMH      plan-8    HNAH      0.020
 MMH      plan-9    CAL       0.020
 MMH      plan-9    CAJ       0.020
 MMH      plan-9    CAK       0.020
 MMH      plan-9    CAM       0.020
 MMH      plan-9    CAP       0.020
 MMH      plan-9    CAO       0.020
 MMH      plan-9    CAN       0.020
 MMH      plan-9    HAK       0.020
 MMH      plan-9    HAP       0.020
 MMH      plan-9    OAT       0.020
 MMH      plan-9    HAN       0.020
 MMH      plan-9    HAM       0.020
 MMH      plan-9    HAJ       0.020
# ------------------------------------------------------
