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
XP1      XP1 '4-(DIMETHYLAMINO)BENZOIC ACID       ' non-polymer        22  12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XP1
#
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
 XP1           OXT    O    OC       -0.500      0.000    0.000    0.000
 XP1           CAC    C    C         0.000     -0.268   -0.742   -0.971
 XP1           OAH    O    OC       -0.500     -0.116   -1.981   -1.044
 XP1           CAD    C    CR6       0.000     -1.171   -0.023   -1.967
 XP1           CAI    C    CR16      0.000     -1.291    1.379   -1.905
 XP1           HAI    H    H         0.000     -0.736    1.937   -1.162
 XP1           CAJ    C    CR16      0.000     -2.130    2.050   -2.805
 XP1           HAJ    H    H         0.000     -2.233    3.126   -2.744
 XP1           CAA    C    CR16      0.000     -1.875   -0.765   -2.927
 XP1           HAA    H    H         0.000     -1.793   -1.844   -2.970
 XP1           CAB    C    CR16      0.000     -2.689   -0.066   -3.830
 XP1           HAB    H    H         0.000     -3.225   -0.621   -4.590
 XP1           CAE    C    CR6       0.000     -2.832    1.341   -3.778
 XP1           NAF    N    N         0.000     -3.653    1.979   -4.672
 XP1           CAK    C    CH3       0.000     -3.868    3.450   -4.698
 XP1           HAK3   H    H         0.000     -3.770    3.846   -3.718
 XP1           HAK2   H    H         0.000     -3.149    3.908   -5.331
 XP1           HAK1   H    H         0.000     -4.840    3.666   -5.064
 XP1           CAG    C    CH3       0.000     -4.382    1.160   -5.657
 XP1           HAG3   H    H         0.000     -5.085    1.763   -6.173
 XP1           HAG2   H    H         0.000     -3.698    0.746   -6.354
 XP1           HAG1   H    H         0.000     -4.894    0.375   -5.160
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
 XP1      OXT    n/a    CAC    START
 XP1      CAC    OXT    CAD    .
 XP1      OAH    CAC    .      .
 XP1      CAD    CAC    CAA    .
 XP1      CAI    CAD    CAJ    .
 XP1      HAI    CAI    .      .
 XP1      CAJ    CAI    HAJ    .
 XP1      HAJ    CAJ    .      .
 XP1      CAA    CAD    CAB    .
 XP1      HAA    CAA    .      .
 XP1      CAB    CAA    CAE    .
 XP1      HAB    CAB    .      .
 XP1      CAE    CAB    NAF    .
 XP1      NAF    CAE    CAG    .
 XP1      CAK    NAF    HAK1   .
 XP1      HAK3   CAK    .      .
 XP1      HAK2   CAK    .      .
 XP1      HAK1   CAK    .      .
 XP1      CAG    NAF    HAG1   .
 XP1      HAG3   CAG    .      .
 XP1      HAG2   CAG    .      .
 XP1      HAG1   CAG    .      END
 XP1      CAE    CAJ    .    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
 XP1      CAG    NAF       single      1.455    0.020
 XP1      CAK    NAF       single      1.455    0.020
 XP1      NAF    CAE       single      1.400    0.020
 XP1      CAE    CAJ       single      1.390    0.020
 XP1      CAE    CAB       double      1.390    0.020
 XP1      CAJ    CAI       double      1.390    0.020
 XP1      CAI    CAD       single      1.390    0.020
 XP1      CAD    CAC       single      1.500    0.020
 XP1      CAA    CAD       double      1.390    0.020
 XP1      OAH    CAC       deloc       1.250    0.020
 XP1      CAB    CAA       single      1.390    0.020
 XP1      CAC    OXT       deloc       1.250    0.020
 XP1      HAG1   CAG       single      1.059    0.020
 XP1      HAG2   CAG       single      1.059    0.020
 XP1      HAG3   CAG       single      1.059    0.020
 XP1      HAK1   CAK       single      1.059    0.020
 XP1      HAK2   CAK       single      1.059    0.020
 XP1      HAK3   CAK       single      1.059    0.020
 XP1      HAJ    CAJ       single      1.083    0.020
 XP1      HAB    CAB       single      1.083    0.020
 XP1      HAI    CAI       single      1.083    0.020
 XP1      HAA    CAA       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
 XP1      OXT    CAC    OAH     123.000    3.000
 XP1      OXT    CAC    CAD     120.000    3.000
 XP1      OAH    CAC    CAD     120.000    3.000
 XP1      CAC    CAD    CAI     120.000    3.000
 XP1      CAC    CAD    CAA     120.000    3.000
 XP1      CAI    CAD    CAA     120.000    3.000
 XP1      CAD    CAI    HAI     120.000    3.000
 XP1      CAD    CAI    CAJ     120.000    3.000
 XP1      HAI    CAI    CAJ     120.000    3.000
 XP1      CAI    CAJ    HAJ     120.000    3.000
 XP1      CAI    CAJ    CAE     120.000    3.000
 XP1      HAJ    CAJ    CAE     120.000    3.000
 XP1      CAD    CAA    HAA     120.000    3.000
 XP1      CAD    CAA    CAB     120.000    3.000
 XP1      HAA    CAA    CAB     120.000    3.000
 XP1      CAA    CAB    HAB     120.000    3.000
 XP1      CAA    CAB    CAE     120.000    3.000
 XP1      HAB    CAB    CAE     120.000    3.000
 XP1      CAB    CAE    NAF     120.000    3.000
 XP1      CAB    CAE    CAJ     120.000    3.000
 XP1      NAF    CAE    CAJ     120.000    3.000
 XP1      CAE    NAF    CAK     120.000    3.000
 XP1      CAE    NAF    CAG     120.000    3.000
 XP1      CAK    NAF    CAG     120.000    3.000
 XP1      NAF    CAK    HAK3    109.470    3.000
 XP1      NAF    CAK    HAK2    109.470    3.000
 XP1      NAF    CAK    HAK1    109.470    3.000
 XP1      HAK3   CAK    HAK2    109.470    3.000
 XP1      HAK3   CAK    HAK1    109.470    3.000
 XP1      HAK2   CAK    HAK1    109.470    3.000
 XP1      NAF    CAG    HAG3    109.470    3.000
 XP1      NAF    CAG    HAG2    109.470    3.000
 XP1      NAF    CAG    HAG1    109.470    3.000
 XP1      HAG3   CAG    HAG2    109.470    3.000
 XP1      HAG3   CAG    HAG1    109.470    3.000
 XP1      HAG2   CAG    HAG1    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
 XP1      var_1    OXT    CAC    CAD    CAA     -162.975   20.000   1
 XP1      CONST_1  CAC    CAD    CAI    CAJ      180.000    0.000   0
 XP1      CONST_2  CAD    CAI    CAJ    CAE        0.000    0.000   0
 XP1      CONST_3  CAC    CAD    CAA    CAB      180.000    0.000   0
 XP1      CONST_4  CAD    CAA    CAB    CAE        0.000    0.000   0
 XP1      CONST_5  CAA    CAB    CAE    NAF      180.000    0.000   0
 XP1      CONST_6  CAB    CAE    CAJ    CAI        0.000    0.000   0
 XP1      var_2    CAB    CAE    NAF    CAG        0.862   20.000   1
 XP1      var_3    CAE    NAF    CAK    HAK1    -150.388   20.000   1
 XP1      var_4    CAE    NAF    CAG    HAG1      51.111   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
 XP1      plan-1    NAF       0.020
 XP1      plan-1    CAG       0.020
 XP1      plan-1    CAK       0.020
 XP1      plan-1    CAE       0.020
 XP1      plan-2    CAE       0.020
 XP1      plan-2    NAF       0.020
 XP1      plan-2    CAJ       0.020
 XP1      plan-2    CAB       0.020
 XP1      plan-2    CAI       0.020
 XP1      plan-2    CAD       0.020
 XP1      plan-2    CAA       0.020
 XP1      plan-2    HAJ       0.020
 XP1      plan-2    HAI       0.020
 XP1      plan-2    CAC       0.020
 XP1      plan-2    HAA       0.020
 XP1      plan-2    HAB       0.020
 XP1      plan-3    CAC       0.020
 XP1      plan-3    CAD       0.020
 XP1      plan-3    OAH       0.020
 XP1      plan-3    OXT       0.020
# ------------------------------------------------------
