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
CX4      CX4 '7-chloro-N-(cyclopropylmethyl)quinaz' non-polymer        28  16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CX4
#
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
 CX4           CLAA   CL   CL        0.000      0.000    0.000    0.000
 CX4           CAL    C    CR6       0.000     -1.737    0.011   -0.014
 CX4           CAB    C    CR16      0.000     -2.429   -1.196   -0.085
 CX4           HAB    H    H         0.000     -1.878   -2.127   -0.130
 CX4           CAD    C    CR16      0.000     -3.793   -1.220   -0.098
 CX4           HAD    H    H         0.000     -4.321   -2.164   -0.154
 CX4           CAE    C    CR16      0.000     -2.401    1.200    0.044
 CX4           HAE    H    H         0.000     -1.850    2.131    0.098
 CX4           C4     C    CR66      0.000     -3.802    1.211    0.033
 CX4           C5     C    CR66      0.000     -4.504   -0.017   -0.039
 CX4           N3     N    NRD6      0.000     -4.504    2.352    0.088
 CX4           C2     C    CR16      0.000     -5.815    2.328    0.075
 CX4           H2     H    H         0.000     -6.351    3.268    0.123
 CX4           N1     N    NRD6      0.000     -6.514    1.206    0.005
 CX4           C6     C    CR6       0.000     -5.920    0.021   -0.049
 CX4           NAK    N    NH1       0.000     -6.659   -1.140   -0.118
 CX4           HNAK   H    H         0.000     -6.192   -2.034   -0.163
 CX4           CAH    C    CH2       0.000     -8.123   -1.076   -0.127
 CX4           HAH    H    H         0.000     -8.456   -0.498   -0.991
 CX4           HAHA   H    H         0.000     -8.471   -0.594    0.789
 CX4           CAP    C    CH1       0.000     -8.694   -2.494   -0.208
 CX4           HAP    H    H         0.000     -8.078   -3.244   -0.725
 CX4           CAG    C    CH2       0.000     -9.528   -2.989    0.976
 CX4           HAGA   H    H         0.000     -9.927   -2.356    1.772
 CX4           HAG    H    H         0.000     -9.716   -4.037    1.218
 CX4           CAF    C    CH2       0.000    -10.210   -2.637   -0.348
 CX4           HAFA   H    H         0.000    -10.725   -3.518   -0.738
 CX4           HAF    H    H         0.000    -10.935   -1.837   -0.184
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
 CX4      CLAA   n/a    CAL    START
 CX4      CAL    CLAA   CAE    .
 CX4      CAB    CAL    CAD    .
 CX4      HAB    CAB    .      .
 CX4      CAD    CAB    HAD    .
 CX4      HAD    CAD    .      .
 CX4      CAE    CAL    C4     .
 CX4      HAE    CAE    .      .
 CX4      C4     CAE    N3     .
 CX4      C5     C4     .      .
 CX4      N3     C4     C2     .
 CX4      C2     N3     N1     .
 CX4      H2     C2     .      .
 CX4      N1     C2     C6     .
 CX4      C6     N1     NAK    .
 CX4      NAK    C6     CAH    .
 CX4      HNAK   NAK    .      .
 CX4      CAH    NAK    CAP    .
 CX4      HAH    CAH    .      .
 CX4      HAHA   CAH    .      .
 CX4      CAP    CAH    CAF    .
 CX4      HAP    CAP    .      .
 CX4      CAG    CAP    HAG    .
 CX4      HAGA   CAG    .      .
 CX4      HAG    CAG    .      .
 CX4      CAF    CAP    HAF    .
 CX4      HAFA   CAF    .      .
 CX4      HAF    CAF    .      END
 CX4      CAF    CAG    .    ADD
 CX4      C6     C5     .    ADD
 CX4      C5     CAD    .    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
 CX4      CAF    CAP       single      1.524    0.020
 CX4      CAF    CAG       single      1.524    0.020
 CX4      HAF    CAF       single      1.092    0.020
 CX4      HAFA   CAF       single      1.092    0.020
 CX4      CAG    CAP       single      1.524    0.020
 CX4      HAG    CAG       single      1.092    0.020
 CX4      HAGA   CAG       single      1.092    0.020
 CX4      CAP    CAH       single      1.524    0.020
 CX4      HAP    CAP       single      1.099    0.020
 CX4      CAH    NAK       single      1.450    0.020
 CX4      HAH    CAH       single      1.092    0.020
 CX4      HAHA   CAH       single      1.092    0.020
 CX4      NAK    C6        single      1.350    0.020
 CX4      HNAK   NAK       single      1.010    0.020
 CX4      C6     C5        double      1.490    0.020
 CX4      C6     N1        single      1.350    0.020
 CX4      C5     C4        single      1.490    0.020
 CX4      C5     CAD       single      1.390    0.020
 CX4      CAD    CAB       double      1.390    0.020
 CX4      HAD    CAD       single      1.083    0.020
 CX4      CAB    CAL       single      1.390    0.020
 CX4      HAB    CAB       single      1.083    0.020
 CX4      CAL    CLAA      single      1.795    0.020
 CX4      CAE    CAL       double      1.390    0.020
 CX4      C4     CAE       single      1.390    0.020
 CX4      HAE    CAE       single      1.083    0.020
 CX4      N3     C4        double      1.350    0.020
 CX4      C2     N3        single      1.337    0.020
 CX4      N1     C2        double      1.337    0.020
 CX4      H2     C2        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
 CX4      CLAA   CAL    CAB     120.000    3.000
 CX4      CLAA   CAL    CAE     120.000    3.000
 CX4      CAB    CAL    CAE     120.000    3.000
 CX4      CAL    CAB    HAB     120.000    3.000
 CX4      CAL    CAB    CAD     120.000    3.000
 CX4      HAB    CAB    CAD     120.000    3.000
 CX4      CAB    CAD    HAD     120.000    3.000
 CX4      CAB    CAD    C5      120.000    3.000
 CX4      HAD    CAD    C5      120.000    3.000
 CX4      CAL    CAE    HAE     120.000    3.000
 CX4      CAL    CAE    C4      120.000    3.000
 CX4      HAE    CAE    C4      120.000    3.000
 CX4      CAE    C4     C5      120.000    3.000
 CX4      CAE    C4     N3      120.000    3.000
 CX4      C5     C4     N3      120.000    3.000
 CX4      C4     C5     C6      120.000    3.000
 CX4      C4     C5     CAD     120.000    3.000
 CX4      C6     C5     CAD     120.000    3.000
 CX4      C4     N3     C2      120.000    3.000
 CX4      N3     C2     H2      120.000    3.000
 CX4      N3     C2     N1      120.000    3.000
 CX4      H2     C2     N1      120.000    3.000
 CX4      C2     N1     C6      120.000    3.000
 CX4      N1     C6     NAK     120.000    3.000
 CX4      N1     C6     C5      120.000    3.000
 CX4      NAK    C6     C5      120.000    3.000
 CX4      C6     NAK    HNAK    120.000    3.000
 CX4      C6     NAK    CAH     120.000    3.000
 CX4      HNAK   NAK    CAH     118.500    3.000
 CX4      NAK    CAH    HAH     109.470    3.000
 CX4      NAK    CAH    HAHA    109.470    3.000
 CX4      NAK    CAH    CAP     110.000    3.000
 CX4      HAH    CAH    HAHA    107.900    3.000
 CX4      HAH    CAH    CAP     109.470    3.000
 CX4      HAHA   CAH    CAP     109.470    3.000
 CX4      CAH    CAP    HAP     108.340    3.000
 CX4      CAH    CAP    CAG     109.470    3.000
 CX4      CAH    CAP    CAF     109.470    3.000
 CX4      HAP    CAP    CAG     108.340    3.000
 CX4      HAP    CAP    CAF     108.340    3.000
 CX4      CAG    CAP    CAF      60.000    3.000
 CX4      CAP    CAG    HAGA    109.470    3.000
 CX4      CAP    CAG    HAG     109.470    3.000
 CX4      CAP    CAG    CAF      60.000    3.000
 CX4      HAGA   CAG    HAG     107.900    3.000
 CX4      HAGA   CAG    CAF     109.470    3.000
 CX4      HAG    CAG    CAF     109.470    3.000
 CX4      CAP    CAF    HAFA    109.470    3.000
 CX4      CAP    CAF    HAF     109.470    3.000
 CX4      CAP    CAF    CAG      60.000    3.000
 CX4      HAFA   CAF    HAF     107.900    3.000
 CX4      HAFA   CAF    CAG     109.470    3.000
 CX4      HAF    CAF    CAG     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
 CX4      CONST_1  CLAA   CAL    CAB    CAD      180.000    0.000   0
 CX4      CONST_2  CAL    CAB    CAD    C5         0.000    0.000   0
 CX4      CONST_3  CLAA   CAL    CAE    C4       180.000    0.000   0
 CX4      CONST_4  CAL    CAE    C4     N3       180.000    0.000   0
 CX4      CONST_5  CAE    C4     C5     C6       180.000    0.000   0
 CX4      CONST_6  C4     C5     CAD    CAB        0.000    0.000   0
 CX4      CONST_7  CAE    C4     N3     C2       180.000    0.000   0
 CX4      CONST_8  C4     N3     C2     N1         0.000    0.000   0
 CX4      CONST_9  N3     C2     N1     C6         0.000    0.000   0
 CX4      CONST_10 C2     N1     C6     NAK      180.000    0.000   0
 CX4      CONST_11 N1     C6     C5     C4         0.000    0.000   0
 CX4      var_1    N1     C6     NAK    CAH       -0.347   20.000   1
 CX4      var_2    C6     NAK    CAH    CAP     -179.966   20.000   3
 CX4      var_3    NAK    CAH    CAP    CAF     -174.961   20.000   3
 CX4      var_4    CAH    CAP    CAG    CAF      107.514   20.000   3
 CX4      var_5    CAH    CAP    CAF    CAG     -107.476   20.000   3
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
 CX4      chir_01  CAP    CAF    CAG    CAH       positiv
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
 CX4      plan-1    NAK       0.020
 CX4      plan-1    CAH       0.020
 CX4      plan-1    C6        0.020
 CX4      plan-1    HNAK      0.020
 CX4      plan-2    C6        0.020
 CX4      plan-2    NAK       0.020
 CX4      plan-2    C5        0.020
 CX4      plan-2    N1        0.020
 CX4      plan-2    N3        0.020
 CX4      plan-2    C2        0.020
 CX4      plan-2    CAD       0.020
 CX4      plan-2    C4        0.020
 CX4      plan-2    CAB       0.020
 CX4      plan-2    CAL       0.020
 CX4      plan-2    CAE       0.020
 CX4      plan-2    HAD       0.020
 CX4      plan-2    HAB       0.020
 CX4      plan-2    CLAA      0.020
 CX4      plan-2    HAE       0.020
 CX4      plan-2    H2        0.020
 CX4      plan-2    HNAK      0.020
# ------------------------------------------------------
