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
ZHH      ZHH '2-(4-METHOXYPHENYL)ETHANAMINE       ' non-polymer        24  11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ZHH
#
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
 ZHH           N2     N    NH2       0.000      0.000    0.000    0.000
 ZHH           HN21   H    H         0.000      0.803    0.330    0.512
 ZHH           HN22   H    H         0.000     -0.035    0.085   -1.004
 ZHH           CA     C    CH2       0.000     -1.102   -0.597    0.706
 ZHH           HA1    H    H         0.000     -0.711   -1.418    1.309
 ZHH           HA2    H    H         0.000     -1.802   -0.991   -0.034
 ZHH           CB     C    CH2       0.000     -1.826    0.406    1.612
 ZHH           HB1    H    H         0.000     -2.196    1.213    0.976
 ZHH           HB2    H    H         0.000     -1.088    0.806    2.311
 ZHH           CG     C    CR6       0.000     -2.962   -0.189    2.374
 ZHH           CD1    C    CR16      0.000     -2.741   -0.744    3.635
 ZHH           HD1    H    H         0.000     -1.746   -0.743    4.060
 ZHH           CE1    C    CR16      0.000     -3.804   -1.301    4.347
 ZHH           HE1    H    H         0.000     -3.633   -1.731    5.325
 ZHH           CZ     C    CR6       0.000     -5.086   -1.303    3.799
 ZHH           O1     O    O2        0.000     -6.123   -1.844    4.494
 ZHH           CF1    C    CH3       0.000     -5.828   -2.394    5.777
 ZHH           HF13   H    H         0.000     -6.577   -3.094    6.043
 ZHH           HF12   H    H         0.000     -4.887   -2.879    5.746
 ZHH           HF11   H    H         0.000     -5.800   -1.617    6.497
 ZHH           CE2    C    CR16      0.000     -5.307   -0.748    2.538
 ZHH           HE2    H    H         0.000     -6.302   -0.749    2.112
 ZHH           CD2    C    CR16      0.000     -4.244   -0.191    1.826
 ZHH           HD2    H    H         0.000     -4.415    0.240    0.847
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
 ZHH      N2     n/a    CA     START
 ZHH      HN21   N2     .      .
 ZHH      HN22   N2     .      .
 ZHH      CA     N2     CB     .
 ZHH      HA1    CA     .      .
 ZHH      HA2    CA     .      .
 ZHH      CB     CA     CG     .
 ZHH      HB1    CB     .      .
 ZHH      HB2    CB     .      .
 ZHH      CG     CB     CD1    .
 ZHH      CD1    CG     CE1    .
 ZHH      HD1    CD1    .      .
 ZHH      CE1    CD1    CZ     .
 ZHH      HE1    CE1    .      .
 ZHH      CZ     CE1    CE2    .
 ZHH      O1     CZ     CF1    .
 ZHH      CF1    O1     HF11   .
 ZHH      HF13   CF1    .      .
 ZHH      HF12   CF1    .      .
 ZHH      HF11   CF1    .      .
 ZHH      CE2    CZ     CD2    .
 ZHH      HE2    CE2    .      .
 ZHH      CD2    CE2    HD2    .
 ZHH      HD2    CD2    .      END
 ZHH      CG     CD2    .    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
 ZHH      CA     N2        single      1.450    0.020
 ZHH      HN21   N2        single      1.010    0.020
 ZHH      HN22   N2        single      1.010    0.020
 ZHH      CB     CA        single      1.524    0.020
 ZHH      HA1    CA        single      1.092    0.020
 ZHH      HA2    CA        single      1.092    0.020
 ZHH      CG     CB        single      1.511    0.020
 ZHH      HB1    CB        single      1.092    0.020
 ZHH      HB2    CB        single      1.092    0.020
 ZHH      CG     CD2       double      1.390    0.020
 ZHH      CD1    CG        single      1.390    0.020
 ZHH      CD2    CE2       single      1.390    0.020
 ZHH      HD2    CD2       single      1.083    0.020
 ZHH      CE2    CZ        double      1.390    0.020
 ZHH      HE2    CE2       single      1.083    0.020
 ZHH      O1     CZ        single      1.370    0.020
 ZHH      CZ     CE1       single      1.390    0.020
 ZHH      CF1    O1        single      1.426    0.020
 ZHH      HF11   CF1       single      1.059    0.020
 ZHH      HF12   CF1       single      1.059    0.020
 ZHH      HF13   CF1       single      1.059    0.020
 ZHH      CE1    CD1       double      1.390    0.020
 ZHH      HE1    CE1       single      1.083    0.020
 ZHH      HD1    CD1       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
 ZHH      HN21   N2     HN22    120.000    3.000
 ZHH      HN21   N2     CA      120.000    3.000
 ZHH      HN22   N2     CA      120.000    3.000
 ZHH      N2     CA     HA1     109.470    3.000
 ZHH      N2     CA     HA2     109.470    3.000
 ZHH      N2     CA     CB      109.470    3.000
 ZHH      HA1    CA     HA2     107.900    3.000
 ZHH      HA1    CA     CB      109.470    3.000
 ZHH      HA2    CA     CB      109.470    3.000
 ZHH      CA     CB     HB1     109.470    3.000
 ZHH      CA     CB     HB2     109.470    3.000
 ZHH      CA     CB     CG      109.470    3.000
 ZHH      HB1    CB     HB2     107.900    3.000
 ZHH      HB1    CB     CG      109.470    3.000
 ZHH      HB2    CB     CG      109.470    3.000
 ZHH      CB     CG     CD1     120.000    3.000
 ZHH      CB     CG     CD2     120.000    3.000
 ZHH      CD1    CG     CD2     120.000    3.000
 ZHH      CG     CD1    HD1     120.000    3.000
 ZHH      CG     CD1    CE1     120.000    3.000
 ZHH      HD1    CD1    CE1     120.000    3.000
 ZHH      CD1    CE1    HE1     120.000    3.000
 ZHH      CD1    CE1    CZ      120.000    3.000
 ZHH      HE1    CE1    CZ      120.000    3.000
 ZHH      CE1    CZ     O1      120.000    3.000
 ZHH      CE1    CZ     CE2     120.000    3.000
 ZHH      O1     CZ     CE2     120.000    3.000
 ZHH      CZ     O1     CF1     120.000    3.000
 ZHH      O1     CF1    HF13    109.470    3.000
 ZHH      O1     CF1    HF12    109.470    3.000
 ZHH      O1     CF1    HF11    109.470    3.000
 ZHH      HF13   CF1    HF12    109.470    3.000
 ZHH      HF13   CF1    HF11    109.470    3.000
 ZHH      HF12   CF1    HF11    109.470    3.000
 ZHH      CZ     CE2    HE2     120.000    3.000
 ZHH      CZ     CE2    CD2     120.000    3.000
 ZHH      HE2    CE2    CD2     120.000    3.000
 ZHH      CE2    CD2    HD2     120.000    3.000
 ZHH      CE2    CD2    CG      120.000    3.000
 ZHH      HD2    CD2    CG      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
 ZHH      var_1    HN22   N2     CA     CB      -114.120   20.000   1
 ZHH      var_2    N2     CA     CB     CG      -179.118   20.000   3
 ZHH      var_3    CA     CB     CG     CD1       89.964   20.000   2
 ZHH      CONST_1  CB     CG     CD2    CE2      180.000    0.000   0
 ZHH      CONST_2  CB     CG     CD1    CE1      180.000    0.000   0
 ZHH      CONST_3  CG     CD1    CE1    CZ         0.000    0.000   0
 ZHH      CONST_4  CD1    CE1    CZ     CE2        0.000    0.000   0
 ZHH      var_4    CE1    CZ     O1     CF1       -0.082   20.000   1
 ZHH      var_5    CZ     O1     CF1    HF11      82.033   20.000   1
 ZHH      CONST_5  CE1    CZ     CE2    CD2        0.000    0.000   0
 ZHH      CONST_6  CZ     CE2    CD2    CG         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
 ZHH      plan-1    N2        0.020
 ZHH      plan-1    CA        0.020
 ZHH      plan-1    HN21      0.020
 ZHH      plan-1    HN22      0.020
 ZHH      plan-2    CG        0.020
 ZHH      plan-2    CB        0.020
 ZHH      plan-2    CD2       0.020
 ZHH      plan-2    CD1       0.020
 ZHH      plan-2    CE2       0.020
 ZHH      plan-2    CZ        0.020
 ZHH      plan-2    CE1       0.020
 ZHH      plan-2    HD2       0.020
 ZHH      plan-2    HE2       0.020
 ZHH      plan-2    O1        0.020
 ZHH      plan-2    HE1       0.020
 ZHH      plan-2    HD1       0.020
# ------------------------------------------------------
