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
PHC      PHC 'N-METHYL-N-(METHYLBENZYL)FORMAMIDE  ' non-polymer        25  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHC
#
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
 PHC           O      O    O         0.000      0.000    0.000    0.000
 PHC           C      C    C1        0.000     -0.999    0.658   -0.195
 PHC           H      H    H         0.000     -1.184    1.541    0.393
 PHC           N      N    N         0.000     -1.877    0.287   -1.146
 PHC           CA     C    CH3       0.000     -1.625   -0.914   -1.947
 PHC           HA3    H    H         0.000     -2.369   -1.640   -1.742
 PHC           HA2    H    H         0.000     -1.650   -0.666   -2.977
 PHC           HA1    H    H         0.000     -0.672   -1.309   -1.704
 PHC           CB     C    CH1       0.000     -3.084    1.082   -1.382
 PHC           HB     H    H         0.000     -3.054    1.986   -0.757
 PHC           CG2    C    CH3       0.000     -3.151    1.484   -2.857
 PHC           HG23   H    H         0.000     -4.023    2.060   -3.028
 PHC           HG22   H    H         0.000     -2.296    2.058   -3.107
 PHC           HG21   H    H         0.000     -3.179    0.613   -3.460
 PHC           CG     C    CR6       0.000     -4.299    0.267   -1.027
 PHC           CD2    C    CR16      0.000     -4.597   -0.876   -1.743
 PHC           HD2    H    H         0.000     -3.958   -1.185   -2.561
 PHC           CE2    C    CR16      0.000     -5.711   -1.627   -1.415
 PHC           HE2    H    H         0.000     -5.940   -2.528   -1.970
 PHC           CZ     C    CR16      0.000     -6.532   -1.227   -0.378
 PHC           HZ     H    H         0.000     -7.407   -1.812   -0.124
 PHC           CE1    C    CR16      0.000     -6.238   -0.080    0.334
 PHC           HE1    H    H         0.000     -6.881    0.233    1.147
 PHC           CD1    C    CR16      0.000     -5.122    0.668    0.008
 PHC           HD1    H    H         0.000     -4.892    1.568    0.565
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
 PHC      O      n/a    C      START
 PHC      C      O      N      .
 PHC      H      C      .      .
 PHC      N      C      CB     .
 PHC      CA     N      HA1    .
 PHC      HA3    CA     .      .
 PHC      HA2    CA     .      .
 PHC      HA1    CA     .      .
 PHC      CB     N      CG     .
 PHC      HB     CB     .      .
 PHC      CG2    CB     HG21   .
 PHC      HG23   CG2    .      .
 PHC      HG22   CG2    .      .
 PHC      HG21   CG2    .      .
 PHC      CG     CB     CD2    .
 PHC      CD2    CG     CE2    .
 PHC      HD2    CD2    .      .
 PHC      CE2    CD2    CZ     .
 PHC      HE2    CE2    .      .
 PHC      CZ     CE2    CE1    .
 PHC      HZ     CZ     .      .
 PHC      CE1    CZ     CD1    .
 PHC      HE1    CE1    .      .
 PHC      CD1    CE1    HD1    .
 PHC      HD1    CD1    .      END
 PHC      CG     CD1    .    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
 PHC      N      C         single      1.260    0.020
 PHC      CA     N         single      1.455    0.020
 PHC      CB     N         single      1.455    0.020
 PHC      C      O         double      1.220    0.020
 PHC      H      C         single      1.077    0.020
 PHC      HA1    CA        single      1.059    0.020
 PHC      HA2    CA        single      1.059    0.020
 PHC      HA3    CA        single      1.059    0.020
 PHC      CG2    CB        single      1.524    0.020
 PHC      CG     CB        single      1.480    0.020
 PHC      HB     CB        single      1.099    0.020
 PHC      HG21   CG2       single      1.059    0.020
 PHC      HG22   CG2       single      1.059    0.020
 PHC      HG23   CG2       single      1.059    0.020
 PHC      CG     CD1       double      1.390    0.020
 PHC      CD2    CG        single      1.390    0.020
 PHC      CD1    CE1       single      1.390    0.020
 PHC      HD1    CD1       single      1.083    0.020
 PHC      CE2    CD2       double      1.390    0.020
 PHC      HD2    CD2       single      1.083    0.020
 PHC      CE1    CZ        double      1.390    0.020
 PHC      HE1    CE1       single      1.083    0.020
 PHC      CZ     CE2       single      1.390    0.020
 PHC      HE2    CE2       single      1.083    0.020
 PHC      HZ     CZ        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
 PHC      O      C      H       123.000    3.000
 PHC      O      C      N       120.000    3.000
 PHC      H      C      N       120.000    3.000
 PHC      C      N      CA      120.000    3.000
 PHC      C      N      CB      120.000    3.000
 PHC      CA     N      CB      120.000    3.000
 PHC      N      CA     HA3     109.470    3.000
 PHC      N      CA     HA2     109.470    3.000
 PHC      N      CA     HA1     109.470    3.000
 PHC      HA3    CA     HA2     109.470    3.000
 PHC      HA3    CA     HA1     109.470    3.000
 PHC      HA2    CA     HA1     109.470    3.000
 PHC      N      CB     HB      109.470    3.000
 PHC      N      CB     CG2     109.500    3.000
 PHC      N      CB     CG      109.500    3.000
 PHC      HB     CB     CG2     108.340    3.000
 PHC      HB     CB     CG      109.470    3.000
 PHC      CG2    CB     CG      109.470    3.000
 PHC      CB     CG2    HG23    109.470    3.000
 PHC      CB     CG2    HG22    109.470    3.000
 PHC      CB     CG2    HG21    109.470    3.000
 PHC      HG23   CG2    HG22    109.470    3.000
 PHC      HG23   CG2    HG21    109.470    3.000
 PHC      HG22   CG2    HG21    109.470    3.000
 PHC      CB     CG     CD2     120.000    3.000
 PHC      CB     CG     CD1     120.000    3.000
 PHC      CD2    CG     CD1     120.000    3.000
 PHC      CG     CD2    HD2     120.000    3.000
 PHC      CG     CD2    CE2     120.000    3.000
 PHC      HD2    CD2    CE2     120.000    3.000
 PHC      CD2    CE2    HE2     120.000    3.000
 PHC      CD2    CE2    CZ      120.000    3.000
 PHC      HE2    CE2    CZ      120.000    3.000
 PHC      CE2    CZ     HZ      120.000    3.000
 PHC      CE2    CZ     CE1     120.000    3.000
 PHC      HZ     CZ     CE1     120.000    3.000
 PHC      CZ     CE1    HE1     120.000    3.000
 PHC      CZ     CE1    CD1     120.000    3.000
 PHC      HE1    CE1    CD1     120.000    3.000
 PHC      CE1    CD1    HD1     120.000    3.000
 PHC      CE1    CD1    CG      120.000    3.000
 PHC      HD1    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
 PHC      var_1    O      C      N      CB       179.973   20.000   1
 PHC      var_2    C      N      CA     HA1       -5.170   20.000   1
 PHC      var_3    C      N      CB     CG      -114.789   20.000   3
 PHC      var_4    N      CB     CG2    HG21      60.040   20.000   3
 PHC      var_5    N      CB     CG     CD2      -64.207   20.000   1
 PHC      CONST_1  CB     CG     CD1    CE1      180.000    0.000   0
 PHC      CONST_2  CB     CG     CD2    CE2      180.000    0.000   0
 PHC      CONST_3  CG     CD2    CE2    CZ         0.000    0.000   0
 PHC      CONST_4  CD2    CE2    CZ     CE1        0.000    0.000   0
 PHC      CONST_5  CE2    CZ     CE1    CD1        0.000    0.000   0
 PHC      CONST_6  CZ     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
 PHC      chir_01  CB     N      CG2    CG        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
 PHC      plan-1    N         0.020
 PHC      plan-1    C         0.020
 PHC      plan-1    CA        0.020
 PHC      plan-1    CB        0.020
 PHC      plan-1    H         0.020
 PHC      plan-2    C         0.020
 PHC      plan-2    N         0.020
 PHC      plan-2    O         0.020
 PHC      plan-2    H         0.020
 PHC      plan-3    CG        0.020
 PHC      plan-3    CB        0.020
 PHC      plan-3    CD1       0.020
 PHC      plan-3    CD2       0.020
 PHC      plan-3    CE1       0.020
 PHC      plan-3    CE2       0.020
 PHC      plan-3    CZ        0.020
 PHC      plan-3    HD1       0.020
 PHC      plan-3    HD2       0.020
 PHC      plan-3    HE1       0.020
 PHC      plan-3    HE2       0.020
 PHC      plan-3    HZ        0.020
# ------------------------------------------------------
