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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
AK3 AK3 '1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d' non-polymer 49 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AK3
#
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
AK3 O12 O O 0.000 0.000 0.000 0.000
AK3 C10 C C 0.000 -0.340 0.325 1.122
AK3 N11 N NH1 0.000 0.560 0.330 2.124
AK3 HN11 H H 0.000 0.265 0.535 3.067
AK3 C19 C CR6 0.000 1.905 0.051 1.857
AK3 C20 C CR16 0.000 2.243 -0.879 0.883
AK3 H20 H H 0.000 1.466 -1.390 0.328
AK3 C21 C CR16 0.000 3.572 -1.152 0.622
AK3 H21 H H 0.000 3.836 -1.876 -0.139
AK3 C22 C CR16 0.000 4.566 -0.501 1.331
AK3 H22 H H 0.000 5.607 -0.717 1.124
AK3 C23 C CR6 0.000 4.232 0.424 2.303
AK3 C25 C CT 0.000 5.318 1.131 3.072
AK3 F27 F F 0.000 4.871 2.403 3.447
AK3 F26 F F 0.000 6.455 1.254 2.269
AK3 F28 F F 0.000 5.634 0.392 4.218
AK3 C24 C CR16 0.000 2.906 0.702 2.568
AK3 H24 H H 0.000 2.646 1.428 3.328
AK3 N9 N NH1 0.000 -1.618 0.680 1.362
AK3 HN9 H H 0.000 -1.901 0.951 2.293
AK3 C8 C CR5 0.000 -2.547 0.675 0.328
AK3 S5 S S2 0.000 -4.197 1.093 0.491
AK3 C4 C CR5 0.000 -4.457 0.779 -1.223
AK3 C6 C CR15 0.000 -3.296 0.393 -1.753
AK3 H6 H H 0.000 -3.187 0.138 -2.800
AK3 N7 N NRD5 0.000 -2.289 0.346 -0.900
AK3 C3 C CH2 0.000 -5.764 0.921 -1.960
AK3 H3 H H 0.000 -5.567 1.188 -3.001
AK3 H3A H H 0.000 -6.362 1.704 -1.492
AK3 C2 C CH2 0.000 -6.526 -0.405 -1.908
AK3 H2 H H 0.000 -6.721 -0.671 -0.867
AK3 H2A H H 0.000 -5.925 -1.188 -2.376
AK3 N1 N NH1 0.000 -7.795 -0.267 -2.625
AK3 HN1 H H 0.000 -8.039 0.614 -3.056
AK3 C13 C CR6 0.000 -8.661 -1.343 -2.714
AK3 N18 N NRD6 0.000 -8.400 -2.478 -2.075
AK3 C17 C CR16 0.000 -9.220 -3.513 -2.153
AK3 H17 H H 0.000 -8.969 -4.418 -1.615
AK3 C14 C CR56 0.000 -9.832 -1.260 -3.481
AK3 C15 C CR56 0.000 -10.675 -2.384 -3.536
AK3 N16 N NRD6 0.000 -10.328 -3.485 -2.857
AK3 N29 N NR5 0.000 -10.414 -0.291 -4.252
AK3 C32 C CH3 0.000 -9.886 1.055 -4.487
AK3 H32B H H 0.000 -10.682 1.703 -4.740
AK3 H32A H H 0.000 -9.411 1.401 -3.608
AK3 H32 H H 0.000 -9.187 1.021 -5.280
AK3 N30 N NRD5 0.000 -11.603 -0.812 -4.777
AK3 C31 C CR15 0.000 -11.765 -2.038 -4.363
AK3 H31 H H 0.000 -12.598 -2.683 -4.612
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
AK3 O12 n/a C10 START
AK3 C10 O12 N9 .
AK3 N11 C10 C19 .
AK3 HN11 N11 . .
AK3 C19 N11 C24 .
AK3 C20 C19 C21 .
AK3 H20 C20 . .
AK3 C21 C20 C22 .
AK3 H21 C21 . .
AK3 C22 C21 C23 .
AK3 H22 C22 . .
AK3 C23 C22 C25 .
AK3 C25 C23 F28 .
AK3 F27 C25 . .
AK3 F26 C25 . .
AK3 F28 C25 . .
AK3 C24 C19 H24 .
AK3 H24 C24 . .
AK3 N9 C10 C8 .
AK3 HN9 N9 . .
AK3 C8 N9 S5 .
AK3 S5 C8 C4 .
AK3 C4 S5 C3 .
AK3 C6 C4 N7 .
AK3 H6 C6 . .
AK3 N7 C6 . .
AK3 C3 C4 C2 .
AK3 H3 C3 . .
AK3 H3A C3 . .
AK3 C2 C3 N1 .
AK3 H2 C2 . .
AK3 H2A C2 . .
AK3 N1 C2 C13 .
AK3 HN1 N1 . .
AK3 C13 N1 C14 .
AK3 N18 C13 C17 .
AK3 C17 N18 H17 .
AK3 H17 C17 . .
AK3 C14 C13 N29 .
AK3 C15 C14 N16 .
AK3 N16 C15 . .
AK3 N29 C14 N30 .
AK3 C32 N29 H32 .
AK3 H32B C32 . .
AK3 H32A C32 . .
AK3 H32 C32 . .
AK3 N30 N29 C31 .
AK3 C31 N30 H31 .
AK3 H31 C31 . END
AK3 C31 C15 . ADD
AK3 C24 C23 . ADD
AK3 C17 N16 . ADD
AK3 C8 N7 . 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
AK3 C31 C15 single 1.440 0.020
AK3 C31 N30 double 1.350 0.020
AK3 N29 C14 single 1.337 0.020
AK3 C32 N29 single 1.485 0.020
AK3 N30 N29 single 1.402 0.020
AK3 C24 C23 double 1.390 0.020
AK3 C24 C19 single 1.390 0.020
AK3 C23 C22 single 1.390 0.020
AK3 C25 C23 single 1.500 0.020
AK3 C22 C21 double 1.390 0.020
AK3 C17 N16 double 1.337 0.020
AK3 C17 N18 single 1.337 0.020
AK3 C21 C20 single 1.390 0.020
AK3 C20 C19 double 1.390 0.020
AK3 C15 C14 double 1.490 0.020
AK3 N16 C15 single 1.355 0.020
AK3 C14 C13 single 1.490 0.020
AK3 N18 C13 double 1.350 0.020
AK3 C13 N1 single 1.350 0.020
AK3 N11 C10 single 1.330 0.020
AK3 C10 O12 double 1.220 0.020
AK3 N9 C10 single 1.330 0.020
AK3 C8 N7 double 1.350 0.020
AK3 S5 C8 single 1.745 0.020
AK3 C8 N9 single 1.350 0.020
AK3 C6 C4 double 1.387 0.020
AK3 C3 C4 single 1.510 0.020
AK3 C4 S5 single 1.745 0.020
AK3 N7 C6 single 1.350 0.020
AK3 C2 C3 single 1.524 0.020
AK3 N1 C2 single 1.450 0.020
AK3 F28 C25 single 1.320 0.020
AK3 F26 C25 single 1.320 0.020
AK3 F27 C25 single 1.320 0.020
AK3 C19 N11 single 1.350 0.020
AK3 H31 C31 single 1.083 0.020
AK3 H24 C24 single 1.083 0.020
AK3 H22 C22 single 1.083 0.020
AK3 H17 C17 single 1.083 0.020
AK3 H20 C20 single 1.083 0.020
AK3 H6 C6 single 1.083 0.020
AK3 H3 C3 single 1.092 0.020
AK3 H3A C3 single 1.092 0.020
AK3 H2 C2 single 1.092 0.020
AK3 H2A C2 single 1.092 0.020
AK3 H32 C32 single 1.059 0.020
AK3 H32A C32 single 1.059 0.020
AK3 H32B C32 single 1.059 0.020
AK3 HN1 N1 single 1.010 0.020
AK3 H21 C21 single 1.083 0.020
AK3 HN11 N11 single 1.010 0.020
AK3 HN9 N9 single 1.010 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
AK3 O12 C10 N11 123.000 3.000
AK3 O12 C10 N9 123.000 3.000
AK3 N11 C10 N9 120.000 3.000
AK3 C10 N11 HN11 120.000 3.000
AK3 C10 N11 C19 120.000 3.000
AK3 HN11 N11 C19 120.000 3.000
AK3 N11 C19 C20 120.000 3.000
AK3 N11 C19 C24 120.000 3.000
AK3 C20 C19 C24 120.000 3.000
AK3 C19 C20 H20 120.000 3.000
AK3 C19 C20 C21 120.000 3.000
AK3 H20 C20 C21 120.000 3.000
AK3 C20 C21 H21 120.000 3.000
AK3 C20 C21 C22 120.000 3.000
AK3 H21 C21 C22 120.000 3.000
AK3 C21 C22 H22 120.000 3.000
AK3 C21 C22 C23 120.000 3.000
AK3 H22 C22 C23 120.000 3.000
AK3 C22 C23 C25 120.000 3.000
AK3 C22 C23 C24 120.000 3.000
AK3 C25 C23 C24 120.000 3.000
AK3 C23 C25 F27 109.470 3.000
AK3 C23 C25 F26 109.470 3.000
AK3 C23 C25 F28 109.470 3.000
AK3 F27 C25 F26 109.470 3.000
AK3 F27 C25 F28 109.470 3.000
AK3 F26 C25 F28 109.470 3.000
AK3 C19 C24 H24 120.000 3.000
AK3 C19 C24 C23 120.000 3.000
AK3 H24 C24 C23 120.000 3.000
AK3 C10 N9 HN9 120.000 3.000
AK3 C10 N9 C8 120.000 3.000
AK3 HN9 N9 C8 120.000 3.000
AK3 N9 C8 S5 108.000 3.000
AK3 N9 C8 N7 108.000 3.000
AK3 S5 C8 N7 108.000 3.000
AK3 C8 S5 C4 90.337 3.000
AK3 S5 C4 C6 108.000 3.000
AK3 S5 C4 C3 108.000 3.000
AK3 C6 C4 C3 126.000 3.000
AK3 C4 C6 H6 126.000 3.000
AK3 C4 C6 N7 108.000 3.000
AK3 H6 C6 N7 126.000 3.000
AK3 C6 N7 C8 108.000 3.000
AK3 C4 C3 H3 109.470 3.000
AK3 C4 C3 H3A 109.470 3.000
AK3 C4 C3 C2 109.470 3.000
AK3 H3 C3 H3A 107.900 3.000
AK3 H3 C3 C2 109.470 3.000
AK3 H3A C3 C2 109.470 3.000
AK3 C3 C2 H2 109.470 3.000
AK3 C3 C2 H2A 109.470 3.000
AK3 C3 C2 N1 112.000 3.000
AK3 H2 C2 H2A 107.900 3.000
AK3 H2 C2 N1 109.470 3.000
AK3 H2A C2 N1 109.470 3.000
AK3 C2 N1 HN1 118.500 3.000
AK3 C2 N1 C13 120.000 3.000
AK3 HN1 N1 C13 120.000 3.000
AK3 N1 C13 N18 120.000 3.000
AK3 N1 C13 C14 120.000 3.000
AK3 N18 C13 C14 120.000 3.000
AK3 C13 N18 C17 120.000 3.000
AK3 N18 C17 H17 120.000 3.000
AK3 N18 C17 N16 120.000 3.000
AK3 H17 C17 N16 120.000 3.000
AK3 C13 C14 C15 120.000 3.000
AK3 C13 C14 N29 120.000 3.000
AK3 C15 C14 N29 108.000 3.000
AK3 C14 C15 N16 120.000 3.000
AK3 C14 C15 C31 120.000 3.000
AK3 N16 C15 C31 120.000 3.000
AK3 C15 N16 C17 120.000 3.000
AK3 C14 N29 C32 126.000 3.000
AK3 C14 N29 N30 108.000 3.000
AK3 C32 N29 N30 108.000 3.000
AK3 N29 C32 H32B 109.470 3.000
AK3 N29 C32 H32A 109.470 3.000
AK3 N29 C32 H32 109.470 3.000
AK3 H32B C32 H32A 109.470 3.000
AK3 H32B C32 H32 109.470 3.000
AK3 H32A C32 H32 109.470 3.000
AK3 N29 N30 C31 108.000 3.000
AK3 N30 C31 H31 126.000 3.000
AK3 N30 C31 C15 108.000 3.000
AK3 H31 C31 C15 108.000 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
AK3 CONST_1 O12 C10 N11 C19 0.000 0.000 0
AK3 var_1 C10 N11 C19 C24 144.865 20.000 1
AK3 CONST_2 N11 C19 C20 C21 180.000 0.000 0
AK3 CONST_3 C19 C20 C21 C22 0.000 0.000 0
AK3 CONST_4 C20 C21 C22 C23 0.000 0.000 0
AK3 CONST_5 C21 C22 C23 C25 180.000 0.000 0
AK3 var_2 C22 C23 C25 F28 -90.082 20.000 1
AK3 CONST_6 N11 C19 C24 C23 180.000 0.000 0
AK3 CONST_7 C19 C24 C23 C22 0.000 0.000 0
AK3 CONST_8 O12 C10 N9 C8 0.000 0.000 0
AK3 var_3 C10 N9 C8 S5 179.663 20.000 1
AK3 CONST_9 N9 C8 N7 C6 180.000 0.000 0
AK3 CONST_10 N9 C8 S5 C4 180.000 0.000 0
AK3 CONST_11 C8 S5 C4 C3 180.000 0.000 0
AK3 CONST_12 S5 C4 C6 N7 0.000 0.000 0
AK3 CONST_13 C4 C6 N7 C8 0.000 0.000 0
AK3 var_4 S5 C4 C3 C2 -89.943 20.000 2
AK3 var_5 C4 C3 C2 N1 -179.982 20.000 3
AK3 var_6 C3 C2 N1 C13 -179.999 20.000 3
AK3 var_7 C2 N1 C13 C14 -175.119 20.000 1
AK3 CONST_14 N1 C13 N18 C17 180.000 0.000 0
AK3 CONST_15 C13 N18 C17 N16 0.000 0.000 0
AK3 CONST_16 N18 C17 N16 C15 0.000 0.000 0
AK3 CONST_17 N1 C13 C14 N29 0.000 0.000 0
AK3 CONST_18 C13 C14 C15 N16 0.000 0.000 0
AK3 CONST_19 C14 C15 N16 C17 0.000 0.000 0
AK3 CONST_20 C13 C14 N29 N30 180.000 0.000 0
AK3 var_8 C14 N29 C32 H32 84.435 20.000 1
AK3 CONST_21 C14 N29 N30 C31 0.000 0.000 0
AK3 CONST_22 N29 N30 C31 C15 0.000 0.000 0
AK3 CONST_23 N30 C31 C15 C14 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
AK3 chir_01 C25 C23 F28 F26 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
AK3 plan-1 C31 0.020
AK3 plan-1 C15 0.020
AK3 plan-1 N30 0.020
AK3 plan-1 H31 0.020
AK3 plan-1 N29 0.020
AK3 plan-1 C14 0.020
AK3 plan-1 C32 0.020
AK3 plan-1 C17 0.020
AK3 plan-1 N16 0.020
AK3 plan-1 N18 0.020
AK3 plan-1 H17 0.020
AK3 plan-1 C13 0.020
AK3 plan-1 N1 0.020
AK3 plan-1 HN1 0.020
AK3 plan-2 C24 0.020
AK3 plan-2 C23 0.020
AK3 plan-2 C19 0.020
AK3 plan-2 H24 0.020
AK3 plan-2 C22 0.020
AK3 plan-2 C20 0.020
AK3 plan-2 C21 0.020
AK3 plan-2 C25 0.020
AK3 plan-2 H22 0.020
AK3 plan-2 H20 0.020
AK3 plan-2 H21 0.020
AK3 plan-2 N11 0.020
AK3 plan-2 HN11 0.020
AK3 plan-3 C10 0.020
AK3 plan-3 N11 0.020
AK3 plan-3 O12 0.020
AK3 plan-3 N9 0.020
AK3 plan-3 HN11 0.020
AK3 plan-3 HN9 0.020
AK3 plan-4 C8 0.020
AK3 plan-4 N7 0.020
AK3 plan-4 S5 0.020
AK3 plan-4 N9 0.020
AK3 plan-4 C4 0.020
AK3 plan-4 C6 0.020
AK3 plan-4 C3 0.020
AK3 plan-4 H6 0.020
AK3 plan-4 HN9 0.020
AK3 plan-5 N1 0.020
AK3 plan-5 C13 0.020
AK3 plan-5 C2 0.020
AK3 plan-5 HN1 0.020
AK3 plan-6 N11 0.020
AK3 plan-6 C10 0.020
AK3 plan-6 C19 0.020
AK3 plan-6 HN11 0.020
AK3 plan-7 N9 0.020
AK3 plan-7 C10 0.020
AK3 plan-7 C8 0.020
AK3 plan-7 HN9 0.020
# ------------------------------------------------------
|
