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|
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
CCX CCX '3-cyano-N-{1-[4-(5-cyano-1H-indol-3-' non-polymer 63 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCX
#
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
CCX O35 O O 0.000 0.000 0.000 0.000
CCX C23 C C 0.000 -0.158 1.141 -0.385
CCX C24 C CR6 0.000 0.943 1.849 -1.067
CCX C29 C CR16 0.000 0.765 3.156 -1.516
CCX H29 H H 0.000 -0.185 3.653 -1.363
CCX C27 C CR16 0.000 1.793 3.824 -2.155
CCX H27 H H 0.000 1.642 4.840 -2.499
CCX C25 C CR16 0.000 3.010 3.207 -2.358
CCX H25 H H 0.000 3.811 3.739 -2.856
CCX C26 C CR56 0.000 3.209 1.899 -1.922
CCX C30 C CR5 0.000 4.350 0.966 -1.975
CCX C33 C CSP 0.000 5.640 1.218 -2.542
CCX N34 N NS 0.000 6.664 1.419 -2.991
CCX C31 C CR15 0.000 3.932 -0.186 -1.378
CCX H31 H H 0.000 4.533 -1.079 -1.256
CCX N32 N NR15 0.000 2.648 -0.044 -0.959
CCX HN32 H H 0.000 2.098 -0.780 -0.471
CCX C28 C CR56 0.000 2.176 1.207 -1.272
CCX N22 N NH1 0.000 -1.339 1.761 -0.191
CCX HN22 H H 0.000 -1.470 2.710 -0.512
CCX C17 C CH1 0.000 -2.432 1.059 0.485
CCX H17 H H 0.000 -2.021 0.399 1.261
CCX C19 C CH2 0.000 -3.213 0.225 -0.535
CCX H19 H H 0.000 -2.556 -0.532 -0.968
CCX H19A H H 0.000 -3.588 0.876 -1.328
CCX C21 C CH2 0.000 -4.390 -0.457 0.165
CCX H21 H H 0.000 -4.012 -1.119 0.947
CCX H21A H H 0.000 -4.956 -1.042 -0.563
CCX N20 N NT 0.000 -5.263 0.561 0.764
CCX C18 C CH2 0.000 -4.547 1.343 1.780
CCX H18 H H 0.000 -4.171 0.672 2.555
CCX H18A H H 0.000 -5.231 2.067 2.228
CCX C16 C CH2 0.000 -3.376 2.080 1.127
CCX H16A H H 0.000 -2.835 2.650 1.885
CCX H16 H H 0.000 -3.753 2.761 0.361
CCX C15 C CH2 0.000 -6.475 -0.049 1.325
CCX H15 H H 0.000 -7.054 0.712 1.853
CCX H15A H H 0.000 -6.193 -0.840 2.023
CCX C14 C CH2 0.000 -7.319 -0.641 0.194
CCX H14 H H 0.000 -6.738 -1.401 -0.333
CCX H14A H H 0.000 -7.599 0.151 -0.504
CCX C13 C CH2 0.000 -8.582 -1.277 0.780
CCX H13 H H 0.000 -9.160 -0.516 1.308
CCX H13A H H 0.000 -8.300 -2.068 1.478
CCX C10 C CH2 0.000 -9.426 -1.869 -0.351
CCX H10 H H 0.000 -8.845 -2.629 -0.878
CCX H10A H H 0.000 -9.705 -1.077 -1.048
CCX C7 C CR5 0.000 -10.669 -2.495 0.226
CCX C1 C CR56 0.000 -11.925 -1.810 0.541
CCX C8 C CR15 0.000 -10.838 -3.787 0.548
CCX H8 H H 0.000 -10.088 -4.560 0.430
CCX N9 N NR15 0.000 -12.096 -3.984 1.048
CCX HN9 H H 0.000 -12.472 -4.897 1.376
CCX C2 C CR56 0.000 -12.790 -2.797 1.054
CCX C4 C CR16 0.000 -14.081 -2.447 1.444
CCX H4 H H 0.000 -14.749 -3.202 1.840
CCX C6 C CR16 0.000 -14.507 -1.157 1.330
CCX H6 H H 0.000 -15.513 -0.895 1.634
CCX C5 C CR6 0.000 -13.656 -0.165 0.823
CCX C3 C CR16 0.000 -12.362 -0.491 0.427
CCX H3 H H 0.000 -11.702 0.272 0.033
CCX C11 C CSP 0.000 -14.118 1.186 0.712
CCX N12 N NS 0.000 -14.485 2.257 0.624
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
CCX O35 n/a C23 START
CCX C23 O35 N22 .
CCX C24 C23 C29 .
CCX C29 C24 C27 .
CCX H29 C29 . .
CCX C27 C29 C25 .
CCX H27 C27 . .
CCX C25 C27 C26 .
CCX H25 C25 . .
CCX C26 C25 C30 .
CCX C30 C26 C31 .
CCX C33 C30 N34 .
CCX N34 C33 . .
CCX C31 C30 N32 .
CCX H31 C31 . .
CCX N32 C31 C28 .
CCX HN32 N32 . .
CCX C28 N32 . .
CCX N22 C23 C17 .
CCX HN22 N22 . .
CCX C17 N22 C19 .
CCX H17 C17 . .
CCX C19 C17 C21 .
CCX H19 C19 . .
CCX H19A C19 . .
CCX C21 C19 N20 .
CCX H21 C21 . .
CCX H21A C21 . .
CCX N20 C21 C15 .
CCX C18 N20 C16 .
CCX H18 C18 . .
CCX H18A C18 . .
CCX C16 C18 H16 .
CCX H16A C16 . .
CCX H16 C16 . .
CCX C15 N20 C14 .
CCX H15 C15 . .
CCX H15A C15 . .
CCX C14 C15 C13 .
CCX H14 C14 . .
CCX H14A C14 . .
CCX C13 C14 C10 .
CCX H13 C13 . .
CCX H13A C13 . .
CCX C10 C13 C7 .
CCX H10 C10 . .
CCX H10A C10 . .
CCX C7 C10 C8 .
CCX C1 C7 . .
CCX C8 C7 N9 .
CCX H8 C8 . .
CCX N9 C8 C2 .
CCX HN9 N9 . .
CCX C2 N9 C4 .
CCX C4 C2 C6 .
CCX H4 C4 . .
CCX C6 C4 C5 .
CCX H6 C6 . .
CCX C5 C6 C11 .
CCX C3 C5 H3 .
CCX H3 C3 . .
CCX C11 C5 N12 .
CCX N12 C11 . END
CCX C1 C2 . ADD
CCX C1 C3 . ADD
CCX C16 C17 . ADD
CCX C24 C28 . ADD
CCX C26 C28 . 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
CCX C1 C2 double 1.490 0.020
CCX C1 C3 single 1.390 0.020
CCX C1 C7 single 1.490 0.020
CCX C4 C2 single 1.390 0.020
CCX C2 N9 single 1.340 0.020
CCX C3 C5 double 1.390 0.020
CCX C6 C4 double 1.390 0.020
CCX C5 C6 single 1.390 0.020
CCX C11 C5 single 1.285 0.020
CCX C8 C7 double 1.387 0.020
CCX C7 C10 single 1.510 0.020
CCX N9 C8 single 1.350 0.020
CCX C10 C13 single 1.524 0.020
CCX N12 C11 triple 1.158 0.020
CCX C13 C14 single 1.524 0.020
CCX C14 C15 single 1.524 0.020
CCX C15 N20 single 1.469 0.020
CCX C16 C17 single 1.524 0.020
CCX C16 C18 single 1.524 0.020
CCX C19 C17 single 1.524 0.020
CCX C17 N22 single 1.450 0.020
CCX C18 N20 single 1.469 0.020
CCX C21 C19 single 1.524 0.020
CCX N20 C21 single 1.469 0.020
CCX N22 C23 single 1.330 0.020
CCX C24 C23 single 1.500 0.020
CCX C23 O35 double 1.220 0.020
CCX C24 C28 double 1.490 0.020
CCX C29 C24 single 1.390 0.020
CCX C26 C25 double 1.390 0.020
CCX C25 C27 single 1.390 0.020
CCX C26 C28 single 1.490 0.020
CCX C30 C26 single 1.490 0.020
CCX C27 C29 double 1.390 0.020
CCX C28 N32 single 1.340 0.020
CCX C31 C30 double 1.387 0.020
CCX C33 C30 single 1.335 0.020
CCX N32 C31 single 1.350 0.020
CCX N34 C33 triple 1.158 0.020
CCX H3 C3 single 1.083 0.020
CCX H4 C4 single 1.083 0.020
CCX H6 C6 single 1.083 0.020
CCX H8 C8 single 1.083 0.020
CCX HN9 N9 single 1.040 0.020
CCX H10 C10 single 1.092 0.020
CCX H10A C10 single 1.092 0.020
CCX H13 C13 single 1.092 0.020
CCX H13A C13 single 1.092 0.020
CCX H14 C14 single 1.092 0.020
CCX H14A C14 single 1.092 0.020
CCX H15 C15 single 1.092 0.020
CCX H15A C15 single 1.092 0.020
CCX H16 C16 single 1.092 0.020
CCX H16A C16 single 1.092 0.020
CCX H17 C17 single 1.099 0.020
CCX H18 C18 single 1.092 0.020
CCX H18A C18 single 1.092 0.020
CCX H19 C19 single 1.092 0.020
CCX H19A C19 single 1.092 0.020
CCX H21 C21 single 1.092 0.020
CCX H21A C21 single 1.092 0.020
CCX HN22 N22 single 1.010 0.020
CCX H25 C25 single 1.083 0.020
CCX H27 C27 single 1.083 0.020
CCX H29 C29 single 1.083 0.020
CCX H31 C31 single 1.083 0.020
CCX HN32 N32 single 1.040 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
CCX O35 C23 C24 120.500 3.000
CCX O35 C23 N22 123.000 3.000
CCX C24 C23 N22 120.000 3.000
CCX C23 C24 C29 120.000 3.000
CCX C23 C24 C28 120.000 3.000
CCX C29 C24 C28 120.000 3.000
CCX C24 C29 H29 120.000 3.000
CCX C24 C29 C27 120.000 3.000
CCX H29 C29 C27 120.000 3.000
CCX C29 C27 H27 120.000 3.000
CCX C29 C27 C25 120.000 3.000
CCX H27 C27 C25 120.000 3.000
CCX C27 C25 H25 120.000 3.000
CCX C27 C25 C26 120.000 3.000
CCX H25 C25 C26 120.000 3.000
CCX C25 C26 C30 126.000 3.000
CCX C25 C26 C28 120.000 3.000
CCX C30 C26 C28 108.000 3.000
CCX C26 C30 C33 108.000 3.000
CCX C26 C30 C31 108.000 3.000
CCX C33 C30 C31 108.000 3.000
CCX C30 C33 N34 180.000 3.000
CCX C30 C31 H31 126.000 3.000
CCX C30 C31 N32 108.000 3.000
CCX H31 C31 N32 126.000 3.000
CCX C31 N32 HN32 126.000 3.000
CCX C31 N32 C28 108.000 3.000
CCX HN32 N32 C28 126.000 3.000
CCX N32 C28 C24 132.000 3.000
CCX N32 C28 C26 108.000 3.000
CCX C24 C28 C26 120.000 3.000
CCX C23 N22 HN22 120.000 3.000
CCX C23 N22 C17 121.500 3.000
CCX HN22 N22 C17 118.500 3.000
CCX N22 C17 H17 108.550 3.000
CCX N22 C17 C19 110.000 3.000
CCX N22 C17 C16 110.000 3.000
CCX H17 C17 C19 108.340 3.000
CCX H17 C17 C16 108.340 3.000
CCX C19 C17 C16 109.470 3.000
CCX C17 C19 H19 109.470 3.000
CCX C17 C19 H19A 109.470 3.000
CCX C17 C19 C21 111.000 3.000
CCX H19 C19 H19A 107.900 3.000
CCX H19 C19 C21 109.470 3.000
CCX H19A C19 C21 109.470 3.000
CCX C19 C21 H21 109.470 3.000
CCX C19 C21 H21A 109.470 3.000
CCX C19 C21 N20 109.470 3.000
CCX H21 C21 H21A 107.900 3.000
CCX H21 C21 N20 109.470 3.000
CCX H21A C21 N20 109.470 3.000
CCX C21 N20 C18 109.470 3.000
CCX C21 N20 C15 109.470 3.000
CCX C18 N20 C15 109.470 3.000
CCX N20 C18 H18 109.470 3.000
CCX N20 C18 H18A 109.470 3.000
CCX N20 C18 C16 109.470 3.000
CCX H18 C18 H18A 107.900 3.000
CCX H18 C18 C16 109.470 3.000
CCX H18A C18 C16 109.470 3.000
CCX C18 C16 H16A 109.470 3.000
CCX C18 C16 H16 109.470 3.000
CCX C18 C16 C17 111.000 3.000
CCX H16A C16 H16 107.900 3.000
CCX H16A C16 C17 109.470 3.000
CCX H16 C16 C17 109.470 3.000
CCX N20 C15 H15 109.470 3.000
CCX N20 C15 H15A 109.470 3.000
CCX N20 C15 C14 109.470 3.000
CCX H15 C15 H15A 107.900 3.000
CCX H15 C15 C14 109.470 3.000
CCX H15A C15 C14 109.470 3.000
CCX C15 C14 H14 109.470 3.000
CCX C15 C14 H14A 109.470 3.000
CCX C15 C14 C13 111.000 3.000
CCX H14 C14 H14A 107.900 3.000
CCX H14 C14 C13 109.470 3.000
CCX H14A C14 C13 109.470 3.000
CCX C14 C13 H13 109.470 3.000
CCX C14 C13 H13A 109.470 3.000
CCX C14 C13 C10 111.000 3.000
CCX H13 C13 H13A 107.900 3.000
CCX H13 C13 C10 109.470 3.000
CCX H13A C13 C10 109.470 3.000
CCX C13 C10 H10 109.470 3.000
CCX C13 C10 H10A 109.470 3.000
CCX C13 C10 C7 109.470 3.000
CCX H10 C10 H10A 107.900 3.000
CCX H10 C10 C7 109.470 3.000
CCX H10A C10 C7 109.470 3.000
CCX C10 C7 C1 126.000 3.000
CCX C10 C7 C8 126.000 3.000
CCX C1 C7 C8 108.000 3.000
CCX C7 C1 C2 108.000 3.000
CCX C7 C1 C3 126.000 3.000
CCX C2 C1 C3 120.000 3.000
CCX C7 C8 H8 126.000 3.000
CCX C7 C8 N9 108.000 3.000
CCX H8 C8 N9 126.000 3.000
CCX C8 N9 HN9 126.000 3.000
CCX C8 N9 C2 108.000 3.000
CCX HN9 N9 C2 126.000 3.000
CCX N9 C2 C4 132.000 3.000
CCX N9 C2 C1 108.000 3.000
CCX C4 C2 C1 120.000 3.000
CCX C2 C4 H4 120.000 3.000
CCX C2 C4 C6 120.000 3.000
CCX H4 C4 C6 120.000 3.000
CCX C4 C6 H6 120.000 3.000
CCX C4 C6 C5 120.000 3.000
CCX H6 C6 C5 120.000 3.000
CCX C6 C5 C3 120.000 3.000
CCX C6 C5 C11 120.000 3.000
CCX C3 C5 C11 120.000 3.000
CCX C5 C3 H3 120.000 3.000
CCX C5 C3 C1 120.000 3.000
CCX H3 C3 C1 120.000 3.000
CCX C5 C11 N12 180.000 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
CCX var_1 O35 C23 C24 C29 179.742 20.000 1
CCX CONST_1 C23 C24 C28 N32 0.000 0.000 0
CCX CONST_2 C23 C24 C29 C27 180.000 0.000 0
CCX CONST_3 C24 C29 C27 C25 0.000 0.000 0
CCX CONST_4 C29 C27 C25 C26 0.000 0.000 0
CCX CONST_5 C27 C25 C26 C30 180.000 0.000 0
CCX CONST_6 C25 C26 C28 N32 180.000 0.000 0
CCX CONST_7 C25 C26 C30 C31 180.000 0.000 0
CCX var_2 C26 C30 C33 N34 61.190 20.000 1
CCX CONST_8 C26 C30 C31 N32 0.000 0.000 0
CCX CONST_9 C30 C31 N32 C28 0.000 0.000 0
CCX CONST_10 C31 N32 C28 C24 180.000 0.000 0
CCX CONST_11 O35 C23 N22 C17 0.000 0.000 0
CCX var_3 C23 N22 C17 C19 -85.330 20.000 3
CCX var_4 N22 C17 C19 C21 180.000 20.000 3
CCX var_5 C17 C19 C21 N20 60.000 20.000 3
CCX var_6 C19 C21 N20 C15 180.000 20.000 1
CCX var_7 C21 N20 C18 C16 60.000 20.000 1
CCX var_8 N20 C18 C16 C17 -60.000 20.000 3
CCX var_9 C18 C16 C17 N22 180.000 20.000 3
CCX var_10 C21 N20 C15 C14 -65.800 20.000 1
CCX var_11 N20 C15 C14 C13 179.996 20.000 3
CCX var_12 C15 C14 C13 C10 180.000 20.000 3
CCX var_13 C14 C13 C10 C7 179.998 20.000 3
CCX var_14 C13 C10 C7 C8 -95.000 20.000 2
CCX CONST_12 C10 C7 C1 C2 180.000 0.000 0
CCX CONST_13 C7 C1 C2 N9 0.000 0.000 0
CCX CONST_14 C7 C1 C3 C5 180.000 0.000 0
CCX CONST_15 C10 C7 C8 N9 180.000 0.000 0
CCX CONST_16 C7 C8 N9 C2 0.000 0.000 0
CCX CONST_17 C8 N9 C2 C4 180.000 0.000 0
CCX CONST_18 N9 C2 C4 C6 180.000 0.000 0
CCX CONST_19 C2 C4 C6 C5 0.000 0.000 0
CCX CONST_20 C4 C6 C5 C11 180.000 0.000 0
CCX CONST_21 C6 C5 C3 C1 0.000 0.000 0
CCX var_15 C6 C5 C11 N12 -64.421 20.000 1
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
CCX chir_01 C17 C16 C19 N22 negativ
CCX chir_02 N20 C15 C18 C21 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
CCX plan-1 C1 0.020
CCX plan-1 C2 0.020
CCX plan-1 C3 0.020
CCX plan-1 C7 0.020
CCX plan-1 C8 0.020
CCX plan-1 N9 0.020
CCX plan-1 C4 0.020
CCX plan-1 C5 0.020
CCX plan-1 H3 0.020
CCX plan-1 C6 0.020
CCX plan-1 H4 0.020
CCX plan-1 C11 0.020
CCX plan-1 H6 0.020
CCX plan-1 C10 0.020
CCX plan-1 H8 0.020
CCX plan-1 HN9 0.020
CCX plan-2 N22 0.020
CCX plan-2 C17 0.020
CCX plan-2 C23 0.020
CCX plan-2 HN22 0.020
CCX plan-3 C23 0.020
CCX plan-3 N22 0.020
CCX plan-3 C24 0.020
CCX plan-3 O35 0.020
CCX plan-3 HN22 0.020
CCX plan-4 C24 0.020
CCX plan-4 C23 0.020
CCX plan-4 C28 0.020
CCX plan-4 C29 0.020
CCX plan-4 C25 0.020
CCX plan-4 C27 0.020
CCX plan-4 C26 0.020
CCX plan-4 H25 0.020
CCX plan-4 C30 0.020
CCX plan-4 C31 0.020
CCX plan-4 N32 0.020
CCX plan-4 H27 0.020
CCX plan-4 H29 0.020
CCX plan-4 C33 0.020
CCX plan-4 H31 0.020
CCX plan-4 HN32 0.020
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