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
FYX      FYX '4-(5-PYRIDIN-4-YL-1H-1,2,4-TRIAZOL-3' non-polymer        27  19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_FYX
#
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
 FYX           NPC    N    NS        0.000      0.000    0.000    0.000
 FYX           CPB    C    CSP       0.000     -1.102   -0.058   -0.267
 FYX           CPD    C    CR6       0.000     -2.493   -0.129   -0.602
 FYX           CPG    C    CR16      0.000     -3.431    0.502    0.209
 FYX           HPG    H    H         0.000     -3.119    1.047    1.091
 FYX           NPE    N    NRD6      0.000     -2.873   -0.794   -1.687
 FYX           CPF    C    CR16      0.000     -4.140   -0.894   -2.033
 FYX           HPF    H    H         0.000     -4.407   -1.454   -2.920
 FYX           CPI    C    CR16      0.000     -5.133   -0.295   -1.281
 FYX           HPI    H    H         0.000     -6.171   -0.379   -1.578
 FYX           CPH    C    CR6       0.000     -4.782    0.422   -0.133
 FYX           CPK    C    CR5       0.000     -5.820    1.077    0.701
 FYX           NPJ    N    NRD5      0.000     -7.133    1.065    0.459
 FYX           NPL    N    NRD5      0.000     -5.593    1.771    1.796
 FYX           NPN    N    NR15      0.000     -6.841    2.211    2.264
 FYX           HPN    H    H         0.000     -7.021    2.786    3.112
 FYX           CPM    C    CR5       0.000     -7.765    1.739    1.395
 FYX           CPP    C    CR6       0.000     -9.228    1.950    1.479
 FYX           CPO    C    CR16      0.000     -9.985    2.198    0.330
 FYX           HPO    H    H         0.000     -9.510    2.240   -0.642
 FYX           CPQ    C    CR16      0.000     -9.891    1.902    2.710
 FYX           HPQ    H    H         0.000     -9.342    1.706    3.622
 FYX           CPT    C    CR16      0.000    -11.255    2.109    2.743
 FYX           HPT    H    H         0.000    -11.776    2.081    3.692
 FYX           NPS    N    NRD6      0.000    -11.932    2.340    1.636
 FYX           CPR    C    CR16      0.000    -11.347    2.389    0.454
 FYX           HPR    H    H         0.000    -11.942    2.580   -0.430
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
 FYX      NPC    n/a    CPB    START
 FYX      CPB    NPC    CPD    .
 FYX      CPD    CPB    NPE    .
 FYX      CPG    CPD    HPG    .
 FYX      HPG    CPG    .      .
 FYX      NPE    CPD    CPF    .
 FYX      CPF    NPE    CPI    .
 FYX      HPF    CPF    .      .
 FYX      CPI    CPF    CPH    .
 FYX      HPI    CPI    .      .
 FYX      CPH    CPI    CPK    .
 FYX      CPK    CPH    NPL    .
 FYX      NPJ    CPK    .      .
 FYX      NPL    CPK    NPN    .
 FYX      NPN    NPL    CPM    .
 FYX      HPN    NPN    .      .
 FYX      CPM    NPN    CPP    .
 FYX      CPP    CPM    CPQ    .
 FYX      CPO    CPP    HPO    .
 FYX      HPO    CPO    .      .
 FYX      CPQ    CPP    CPT    .
 FYX      HPQ    CPQ    .      .
 FYX      CPT    CPQ    NPS    .
 FYX      HPT    CPT    .      .
 FYX      NPS    CPT    CPR    .
 FYX      CPR    NPS    HPR    .
 FYX      HPR    CPR    .      END
 FYX      CPO    CPR    .    ADD
 FYX      CPM    NPJ    .    ADD
 FYX      CPH    CPG    .    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
 FYX      CPO    CPR       single      1.390    0.020
 FYX      CPO    CPP       double      1.390    0.020
 FYX      HPO    CPO       single      1.083    0.020
 FYX      CPR    NPS       double      1.337    0.020
 FYX      HPR    CPR       single      1.083    0.020
 FYX      NPS    CPT       single      1.337    0.020
 FYX      CPT    CPQ       double      1.390    0.020
 FYX      HPT    CPT       single      1.083    0.020
 FYX      CPQ    CPP       single      1.390    0.020
 FYX      HPQ    CPQ       single      1.083    0.020
 FYX      CPP    CPM       single      1.490    0.020
 FYX      CPM    NPJ       double      1.350    0.020
 FYX      CPM    NPN       single      1.340    0.020
 FYX      NPJ    CPK       single      1.350    0.020
 FYX      NPN    NPL       single      1.402    0.020
 FYX      HPN    NPN       single      1.040    0.020
 FYX      NPL    CPK       double      1.350    0.020
 FYX      CPK    CPH       single      1.490    0.020
 FYX      CPH    CPG       double      1.390    0.020
 FYX      CPH    CPI       single      1.390    0.020
 FYX      CPG    CPD       single      1.390    0.020
 FYX      HPG    CPG       single      1.083    0.020
 FYX      CPI    CPF       double      1.390    0.020
 FYX      HPI    CPI       single      1.083    0.020
 FYX      CPF    NPE       single      1.337    0.020
 FYX      HPF    CPF       single      1.083    0.020
 FYX      NPE    CPD       double      1.350    0.020
 FYX      CPD    CPB       single      1.285    0.020
 FYX      CPB    NPC       triple      1.158    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
 FYX      NPC    CPB    CPD     180.000    3.000
 FYX      CPB    CPD    CPG     120.000    3.000
 FYX      CPB    CPD    NPE     120.000    3.000
 FYX      CPG    CPD    NPE     120.000    3.000
 FYX      CPD    CPG    HPG     120.000    3.000
 FYX      CPD    CPG    CPH     120.000    3.000
 FYX      HPG    CPG    CPH     120.000    3.000
 FYX      CPD    NPE    CPF     120.000    3.000
 FYX      NPE    CPF    HPF     120.000    3.000
 FYX      NPE    CPF    CPI     120.000    3.000
 FYX      HPF    CPF    CPI     120.000    3.000
 FYX      CPF    CPI    HPI     120.000    3.000
 FYX      CPF    CPI    CPH     120.000    3.000
 FYX      HPI    CPI    CPH     120.000    3.000
 FYX      CPI    CPH    CPK     120.000    3.000
 FYX      CPI    CPH    CPG     120.000    3.000
 FYX      CPK    CPH    CPG     120.000    3.000
 FYX      CPH    CPK    NPJ     126.000    3.000
 FYX      CPH    CPK    NPL     126.000    3.000
 FYX      NPJ    CPK    NPL     108.000    3.000
 FYX      CPK    NPJ    CPM     108.000    3.000
 FYX      CPK    NPL    NPN     108.000    3.000
 FYX      NPL    NPN    HPN     108.000    3.000
 FYX      NPL    NPN    CPM     108.000    3.000
 FYX      HPN    NPN    CPM     126.000    3.000
 FYX      NPN    CPM    CPP     108.000    3.000
 FYX      NPN    CPM    NPJ     108.000    3.000
 FYX      CPP    CPM    NPJ     126.000    3.000
 FYX      CPM    CPP    CPO     120.000    3.000
 FYX      CPM    CPP    CPQ     120.000    3.000
 FYX      CPO    CPP    CPQ     120.000    3.000
 FYX      CPP    CPO    HPO     120.000    3.000
 FYX      CPP    CPO    CPR     120.000    3.000
 FYX      HPO    CPO    CPR     120.000    3.000
 FYX      CPP    CPQ    HPQ     120.000    3.000
 FYX      CPP    CPQ    CPT     120.000    3.000
 FYX      HPQ    CPQ    CPT     120.000    3.000
 FYX      CPQ    CPT    HPT     120.000    3.000
 FYX      CPQ    CPT    NPS     120.000    3.000
 FYX      HPT    CPT    NPS     120.000    3.000
 FYX      CPT    NPS    CPR     120.000    3.000
 FYX      NPS    CPR    HPR     120.000    3.000
 FYX      NPS    CPR    CPO     120.000    3.000
 FYX      HPR    CPR    CPO     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
 FYX      var_1    NPC    CPB    CPD    NPE      174.884   20.000   1
 FYX      CONST_1  CPB    CPD    CPG    CPH      180.000    0.000   0
 FYX      CONST_2  CPB    CPD    NPE    CPF      180.000    0.000   0
 FYX      CONST_3  CPD    NPE    CPF    CPI        0.000    0.000   0
 FYX      CONST_4  NPE    CPF    CPI    CPH        0.000    0.000   0
 FYX      CONST_5  CPF    CPI    CPH    CPK      180.000    0.000   0
 FYX      CONST_6  CPI    CPH    CPG    CPD        0.000    0.000   0
 FYX      var_2    CPI    CPH    CPK    NPL      179.961   20.000   1
 FYX      CONST_7  CPH    CPK    NPJ    CPM      180.000    0.000   0
 FYX      CONST_8  CPH    CPK    NPL    NPN      180.000    0.000   0
 FYX      CONST_9  CPK    NPL    NPN    CPM        0.000    0.000   0
 FYX      CONST_10 NPL    NPN    CPM    CPP      180.000    0.000   0
 FYX      CONST_11 NPN    CPM    NPJ    CPK        0.000    0.000   0
 FYX      var_3    NPN    CPM    CPP    CPQ      -39.918   20.000   1
 FYX      CONST_12 CPM    CPP    CPO    CPR      180.000    0.000   0
 FYX      CONST_13 CPP    CPO    CPR    NPS        0.000    0.000   0
 FYX      CONST_14 CPM    CPP    CPQ    CPT      180.000    0.000   0
 FYX      CONST_15 CPP    CPQ    CPT    NPS        0.000    0.000   0
 FYX      CONST_16 CPQ    CPT    NPS    CPR        0.000    0.000   0
 FYX      CONST_17 CPT    NPS    CPR    CPO        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
 FYX      plan-1    CPO       0.020
 FYX      plan-1    CPR       0.020
 FYX      plan-1    CPP       0.020
 FYX      plan-1    HPO       0.020
 FYX      plan-1    NPS       0.020
 FYX      plan-1    CPT       0.020
 FYX      plan-1    CPQ       0.020
 FYX      plan-1    HPR       0.020
 FYX      plan-1    HPT       0.020
 FYX      plan-1    HPQ       0.020
 FYX      plan-1    CPM       0.020
 FYX      plan-2    CPM       0.020
 FYX      plan-2    CPP       0.020
 FYX      plan-2    NPJ       0.020
 FYX      plan-2    NPN       0.020
 FYX      plan-2    NPL       0.020
 FYX      plan-2    CPK       0.020
 FYX      plan-2    HPN       0.020
 FYX      plan-2    CPH       0.020
 FYX      plan-3    CPH       0.020
 FYX      plan-3    CPK       0.020
 FYX      plan-3    CPG       0.020
 FYX      plan-3    CPI       0.020
 FYX      plan-3    CPF       0.020
 FYX      plan-3    NPE       0.020
 FYX      plan-3    CPD       0.020
 FYX      plan-3    HPG       0.020
 FYX      plan-3    HPI       0.020
 FYX      plan-3    HPF       0.020
 FYX      plan-3    CPB       0.020
# ------------------------------------------------------
