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
NPD      NPD '2-METHYL-3-NAPHTHALEN-1-YL-PROPIONAL' non-polymer        29  15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NPD
#
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
 NPD           O      O    O         0.000      0.000    0.000    0.000
 NPD           C      C    C1        0.000     -0.562   -0.361   -1.005
 NPD           HC     H    H         0.000     -0.074   -1.045   -1.678
 NPD           CA     C    CH1       0.000     -1.947    0.144   -1.318
 NPD           HA     H    H         0.000     -2.276    0.827   -0.522
 NPD           CN     C    CH3       0.000     -1.927    0.890   -2.654
 NPD           HCN3   H    H         0.000     -2.899    1.247   -2.876
 NPD           HCN2   H    H         0.000     -1.257    1.709   -2.593
 NPD           HCN1   H    H         0.000     -1.609    0.233   -3.422
 NPD           CB     C    CH2       0.000     -2.913   -1.037   -1.409
 NPD           HB1    H    H         0.000     -2.926   -1.569   -0.455
 NPD           HB2    H    H         0.000     -2.585   -1.715   -2.199
 NPD           CG     C    CR6       0.000     -4.298   -0.531   -1.722
 NPD           CD2    C    CR66      0.000     -5.180   -0.199   -0.682
 NPD           CE3    C    CR16      0.000     -4.798   -0.318    0.666
 NPD           HE31   H    H         0.000     -3.808   -0.676    0.921
 NPD           CZ3    C    CR16      0.000     -5.679    0.017    1.648
 NPD           HZ31   H    H         0.000     -5.383   -0.079    2.685
 NPD           CH2    C    CR16      0.000     -6.955    0.482    1.338
 NPD           HH21   H    H         0.000     -7.637    0.742    2.139
 NPD           CZ2    C    CR16      0.000     -7.358    0.616    0.045
 NPD           HZ21   H    H         0.000     -8.353    0.981   -0.180
 NPD           CE2    C    CR66      0.000     -6.476    0.279   -0.996
 NPD           CZ1    C    CR16      0.000     -6.856    0.404   -2.343
 NPD           HZ11   H    H         0.000     -7.845    0.765   -2.598
 NPD           CE1    C    CR16      0.000     -5.975    0.069   -3.325
 NPD           HE11   H    H         0.000     -6.270    0.168   -4.362
 NPD           CD1    C    CR16      0.000     -4.700   -0.398   -3.015
 NPD           HD11   H    H         0.000     -4.019   -0.659   -3.815
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
 NPD      O      n/a    C      START
 NPD      C      O      CA     .
 NPD      HC     C      .      .
 NPD      CA     C      CB     .
 NPD      HA     CA     .      .
 NPD      CN     CA     HCN1   .
 NPD      HCN3   CN     .      .
 NPD      HCN2   CN     .      .
 NPD      HCN1   CN     .      .
 NPD      CB     CA     CG     .
 NPD      HB1    CB     .      .
 NPD      HB2    CB     .      .
 NPD      CG     CB     CD2    .
 NPD      CD2    CG     CE2    .
 NPD      CE3    CD2    CZ3    .
 NPD      HE31   CE3    .      .
 NPD      CZ3    CE3    CH2    .
 NPD      HZ31   CZ3    .      .
 NPD      CH2    CZ3    CZ2    .
 NPD      HH21   CH2    .      .
 NPD      CZ2    CH2    HZ21   .
 NPD      HZ21   CZ2    .      .
 NPD      CE2    CD2    CZ1    .
 NPD      CZ1    CE2    CE1    .
 NPD      HZ11   CZ1    .      .
 NPD      CE1    CZ1    CD1    .
 NPD      HE11   CE1    .      .
 NPD      CD1    CE1    HD11   .
 NPD      HD11   CD1    .      END
 NPD      CG     CD1    .    ADD
 NPD      CE2    CZ2    .    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
 NPD      CN     CA        single      1.524    0.020
 NPD      HCN1   CN        single      1.059    0.020
 NPD      HCN2   CN        single      1.059    0.020
 NPD      HCN3   CN        single      1.059    0.020
 NPD      CB     CA        single      1.524    0.020
 NPD      CA     C         single      1.510    0.020
 NPD      HA     CA        single      1.099    0.020
 NPD      CG     CB        single      1.511    0.020
 NPD      HB1    CB        single      1.092    0.020
 NPD      HB2    CB        single      1.092    0.020
 NPD      CG     CD1       double      1.390    0.020
 NPD      CD2    CG        single      1.490    0.020
 NPD      CD1    CE1       single      1.390    0.020
 NPD      HD11   CD1       single      1.083    0.020
 NPD      CE1    CZ1       double      1.390    0.020
 NPD      HE11   CE1       single      1.083    0.020
 NPD      CZ1    CE2       single      1.390    0.020
 NPD      HZ11   CZ1       single      1.083    0.020
 NPD      CE2    CZ2       double      1.390    0.020
 NPD      CE2    CD2       single      1.490    0.020
 NPD      CZ2    CH2       single      1.390    0.020
 NPD      HZ21   CZ2       single      1.083    0.020
 NPD      CH2    CZ3       double      1.390    0.020
 NPD      HH21   CH2       single      1.083    0.020
 NPD      CZ3    CE3       single      1.390    0.020
 NPD      HZ31   CZ3       single      1.083    0.020
 NPD      CE3    CD2       double      1.390    0.020
 NPD      HE31   CE3       single      1.083    0.020
 NPD      C      O         double      1.220    0.020
 NPD      HC     C         single      1.077    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
 NPD      O      C      HC      123.000    3.000
 NPD      O      C      CA      120.500    3.000
 NPD      HC     C      CA      120.000    3.000
 NPD      C      CA     HA      108.810    3.000
 NPD      C      CA     CN      109.470    3.000
 NPD      C      CA     CB      109.470    3.000
 NPD      HA     CA     CN      108.340    3.000
 NPD      HA     CA     CB      108.340    3.000
 NPD      CN     CA     CB      111.000    3.000
 NPD      CA     CN     HCN3    109.470    3.000
 NPD      CA     CN     HCN2    109.470    3.000
 NPD      CA     CN     HCN1    109.470    3.000
 NPD      HCN3   CN     HCN2    109.470    3.000
 NPD      HCN3   CN     HCN1    109.470    3.000
 NPD      HCN2   CN     HCN1    109.470    3.000
 NPD      CA     CB     HB1     109.470    3.000
 NPD      CA     CB     HB2     109.470    3.000
 NPD      CA     CB     CG      109.470    3.000
 NPD      HB1    CB     HB2     107.900    3.000
 NPD      HB1    CB     CG      109.470    3.000
 NPD      HB2    CB     CG      109.470    3.000
 NPD      CB     CG     CD2     120.000    3.000
 NPD      CB     CG     CD1     120.000    3.000
 NPD      CD2    CG     CD1     120.000    3.000
 NPD      CG     CD2    CE3     120.000    3.000
 NPD      CG     CD2    CE2     120.000    3.000
 NPD      CE3    CD2    CE2     120.000    3.000
 NPD      CD2    CE3    HE31    120.000    3.000
 NPD      CD2    CE3    CZ3     120.000    3.000
 NPD      HE31   CE3    CZ3     120.000    3.000
 NPD      CE3    CZ3    HZ31    120.000    3.000
 NPD      CE3    CZ3    CH2     120.000    3.000
 NPD      HZ31   CZ3    CH2     120.000    3.000
 NPD      CZ3    CH2    HH21    120.000    3.000
 NPD      CZ3    CH2    CZ2     120.000    3.000
 NPD      HH21   CH2    CZ2     120.000    3.000
 NPD      CH2    CZ2    HZ21    120.000    3.000
 NPD      CH2    CZ2    CE2     120.000    3.000
 NPD      HZ21   CZ2    CE2     120.000    3.000
 NPD      CD2    CE2    CZ1     120.000    3.000
 NPD      CD2    CE2    CZ2     120.000    3.000
 NPD      CZ1    CE2    CZ2     120.000    3.000
 NPD      CE2    CZ1    HZ11    120.000    3.000
 NPD      CE2    CZ1    CE1     120.000    3.000
 NPD      HZ11   CZ1    CE1     120.000    3.000
 NPD      CZ1    CE1    HE11    120.000    3.000
 NPD      CZ1    CE1    CD1     120.000    3.000
 NPD      HE11   CE1    CD1     120.000    3.000
 NPD      CE1    CD1    HD11    120.000    3.000
 NPD      CE1    CD1    CG      120.000    3.000
 NPD      HD11   CD1    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
 NPD      var_1    O      C      CA     CB      -119.971   20.000   1
 NPD      var_2    C      CA     CN     HCN1      60.027   20.000   3
 NPD      var_3    C      CA     CB     CG       179.997   20.000   3
 NPD      var_4    CA     CB     CG     CD2      -90.228   20.000   2
 NPD      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 NPD      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 NPD      CONST_3  CG     CD2    CE3    CZ3      180.000    0.000   0
 NPD      CONST_4  CD2    CE3    CZ3    CH2        0.000    0.000   0
 NPD      CONST_5  CE3    CZ3    CH2    CZ2        0.000    0.000   0
 NPD      CONST_6  CZ3    CH2    CZ2    CE2        0.000    0.000   0
 NPD      CONST_7  CG     CD2    CE2    CZ1        0.000    0.000   0
 NPD      CONST_8  CD2    CE2    CZ2    CH2        0.000    0.000   0
 NPD      CONST_9  CD2    CE2    CZ1    CE1        0.000    0.000   0
 NPD      CONST_10 CE2    CZ1    CE1    CD1        0.000    0.000   0
 NPD      CONST_11 CZ1    CE1    CD1    CG         0.000    0.000   0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 NPD      chir_01  CA     CN     CB     C         negativ
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
 NPD      plan-1    CG        0.020
 NPD      plan-1    CB        0.020
 NPD      plan-1    CD1       0.020
 NPD      plan-1    CD2       0.020
 NPD      plan-1    CE1       0.020
 NPD      plan-1    CZ1       0.020
 NPD      plan-1    HD11      0.020
 NPD      plan-1    HE11      0.020
 NPD      plan-1    CE2       0.020
 NPD      plan-1    HZ11      0.020
 NPD      plan-1    CZ2       0.020
 NPD      plan-1    CH2       0.020
 NPD      plan-1    CZ3       0.020
 NPD      plan-1    CE3       0.020
 NPD      plan-1    HZ21      0.020
 NPD      plan-1    HH21      0.020
 NPD      plan-1    HZ31      0.020
 NPD      plan-1    HE31      0.020
 NPD      plan-2    C         0.020
 NPD      plan-2    CA        0.020
 NPD      plan-2    O         0.020
 NPD      plan-2    HC        0.020
# ------------------------------------------------------
