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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
CCK CCK '"[1-(6-{6-[(1-methylethyl)amino]-1H-' non-polymer 47 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CCK
#
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
CCK O63 O OC -0.500 0.000 0.000 0.000
CCK C59 C C 0.000 -1.247 -0.101 -0.031
CCK O61 O OC -0.500 -1.819 -0.459 -1.084
CCK C57 C CH2 0.000 -2.058 0.209 1.200
CCK H57 H H 0.000 -1.884 1.245 1.499
CCK H57A H H 0.000 -1.758 -0.458 2.011
CCK C27 C CR5 0.000 -3.521 0.011 0.901
CCK C26 C CR15 0.000 -4.219 -1.132 1.053
CCK H26 H H 0.000 -3.824 -2.074 1.414
CCK C28 C CR15 0.000 -4.412 0.988 0.409
CCK H28 H H 0.000 -4.170 2.018 0.181
CCK C29 C CR15 0.000 -5.619 0.404 0.275
CCK H29 H H 0.000 -6.520 0.885 -0.087
CCK N15 N NR5 0.000 -5.511 -0.898 0.674
CCK C5 C CR6 0.000 -6.547 -1.836 0.686
CCK C6 C CR16 0.000 -6.329 -3.106 1.207
CCK H6 H H 0.000 -5.357 -3.368 1.605
CCK N1 N NRD6 0.000 -7.308 -3.994 1.218
CCK N4 N NRD6 0.000 -7.738 -1.515 0.199
CCK C3 C CR6 0.000 -8.719 -2.408 0.212
CCK C2 C CR16 0.000 -8.496 -3.677 0.736
CCK H2 H H 0.000 -9.296 -4.406 0.748
CCK N13 N NR5 0.000 -9.975 -2.074 -0.300
CCK N20 N NRD5 0.000 -10.911 -2.980 -0.808
CCK C19 C CR15 0.000 -11.979 -2.347 -1.201
CCK H19 H H 0.000 -12.865 -2.797 -1.630
CCK C17 C CR56 0.000 -10.486 -0.802 -0.390
CCK C38 C CR16 0.000 -10.002 0.456 -0.048
CCK H38 H H 0.000 -9.018 0.560 0.392
CCK C37 C CR6 0.000 -10.785 1.575 -0.273
CCK C36 C CR16 0.000 -12.054 1.449 -0.838
CCK H36 H H 0.000 -12.657 2.333 -1.007
CCK C35 C CR16 0.000 -12.543 0.223 -1.180
CCK H35 H H 0.000 -13.529 0.135 -1.618
CCK C18 C CR56 0.000 -11.768 -0.922 -0.961
CCK N44 N NH1 0.000 -10.300 2.838 0.069
CCK HN44 H H 0.000 -9.381 2.933 0.479
CCK C46 C CH1 0.000 -11.124 4.027 -0.167
CCK H46 H H 0.000 -11.709 3.890 -1.087
CCK C51 C CH3 0.000 -10.219 5.253 -0.314
CCK H51B H H 0.000 -10.814 6.114 -0.483
CCK H51A H H 0.000 -9.654 5.385 0.572
CCK H51 H H 0.000 -9.562 5.113 -1.133
CCK C48 C CH3 0.000 -12.073 4.233 1.016
CCK H48B H H 0.000 -12.669 5.093 0.846
CCK H48A H H 0.000 -12.700 3.385 1.119
CCK H48 H H 0.000 -11.510 4.364 1.904
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
CCK O63 n/a C59 START
CCK C59 O63 C57 .
CCK O61 C59 . .
CCK C57 C59 C27 .
CCK H57 C57 . .
CCK H57A C57 . .
CCK C27 C57 C28 .
CCK C26 C27 H26 .
CCK H26 C26 . .
CCK C28 C27 C29 .
CCK H28 C28 . .
CCK C29 C28 N15 .
CCK H29 C29 . .
CCK N15 C29 C5 .
CCK C5 N15 N4 .
CCK C6 C5 N1 .
CCK H6 C6 . .
CCK N1 C6 . .
CCK N4 C5 C3 .
CCK C3 N4 N13 .
CCK C2 C3 H2 .
CCK H2 C2 . .
CCK N13 C3 C17 .
CCK N20 N13 C19 .
CCK C19 N20 H19 .
CCK H19 C19 . .
CCK C17 N13 C38 .
CCK C38 C17 C37 .
CCK H38 C38 . .
CCK C37 C38 N44 .
CCK C36 C37 C35 .
CCK H36 C36 . .
CCK C35 C36 C18 .
CCK H35 C35 . .
CCK C18 C35 . .
CCK N44 C37 C46 .
CCK HN44 N44 . .
CCK C46 N44 C48 .
CCK H46 C46 . .
CCK C51 C46 H51 .
CCK H51B C51 . .
CCK H51A C51 . .
CCK H51 C51 . .
CCK C48 C46 H48 .
CCK H48B C48 . .
CCK H48A C48 . .
CCK H48 C48 . END
CCK N1 C2 . ADD
CCK N15 C26 . ADD
CCK C17 C18 . ADD
CCK C18 C19 . 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
CCK N1 C2 double 1.337 0.020
CCK N1 C6 single 1.337 0.020
CCK C2 C3 single 1.390 0.020
CCK C3 N4 double 1.350 0.020
CCK N13 C3 single 1.337 0.020
CCK N4 C5 single 1.350 0.020
CCK C6 C5 double 1.390 0.020
CCK C5 N15 single 1.337 0.020
CCK C17 N13 single 1.337 0.020
CCK N20 N13 single 1.402 0.020
CCK N15 C26 single 1.337 0.020
CCK N15 C29 single 1.337 0.020
CCK C17 C18 double 1.490 0.020
CCK C38 C17 single 1.390 0.020
CCK C18 C19 single 1.440 0.020
CCK C18 C35 single 1.390 0.020
CCK C19 N20 double 1.350 0.020
CCK C26 C27 double 1.387 0.020
CCK C28 C27 single 1.387 0.020
CCK C27 C57 single 1.510 0.020
CCK C29 C28 double 1.380 0.020
CCK C35 C36 double 1.390 0.020
CCK C36 C37 single 1.390 0.020
CCK C37 C38 double 1.390 0.020
CCK N44 C37 single 1.350 0.020
CCK C46 N44 single 1.450 0.020
CCK C48 C46 single 1.524 0.020
CCK C51 C46 single 1.524 0.020
CCK C57 C59 single 1.510 0.020
CCK O61 C59 deloc 1.250 0.020
CCK C59 O63 deloc 1.250 0.020
CCK H2 C2 single 1.083 0.020
CCK H6 C6 single 1.083 0.020
CCK H19 C19 single 1.083 0.020
CCK H26 C26 single 1.083 0.020
CCK H28 C28 single 1.083 0.020
CCK H29 C29 single 1.083 0.020
CCK H35 C35 single 1.083 0.020
CCK H36 C36 single 1.083 0.020
CCK H38 C38 single 1.083 0.020
CCK HN44 N44 single 1.010 0.020
CCK H46 C46 single 1.099 0.020
CCK H48 C48 single 1.059 0.020
CCK H48A C48 single 1.059 0.020
CCK H48B C48 single 1.059 0.020
CCK H51 C51 single 1.059 0.020
CCK H51A C51 single 1.059 0.020
CCK H51B C51 single 1.059 0.020
CCK H57 C57 single 1.092 0.020
CCK H57A C57 single 1.092 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
CCK O63 C59 O61 123.000 3.000
CCK O63 C59 C57 118.500 3.000
CCK O61 C59 C57 118.500 3.000
CCK C59 C57 H57 109.470 3.000
CCK C59 C57 H57A 109.470 3.000
CCK C59 C57 C27 109.500 3.000
CCK H57 C57 H57A 107.900 3.000
CCK H57 C57 C27 109.470 3.000
CCK H57A C57 C27 109.470 3.000
CCK C57 C27 C26 126.000 3.000
CCK C57 C27 C28 126.000 3.000
CCK C26 C27 C28 108.000 3.000
CCK C27 C26 H26 126.000 3.000
CCK C27 C26 N15 108.000 3.000
CCK H26 C26 N15 126.000 3.000
CCK C27 C28 H28 126.000 3.000
CCK C27 C28 C29 108.000 3.000
CCK H28 C28 C29 126.000 3.000
CCK C28 C29 H29 126.000 3.000
CCK C28 C29 N15 108.000 3.000
CCK H29 C29 N15 126.000 3.000
CCK C29 N15 C5 108.000 3.000
CCK C29 N15 C26 108.000 3.000
CCK C5 N15 C26 108.000 3.000
CCK N15 C5 C6 132.000 3.000
CCK N15 C5 N4 120.000 3.000
CCK C6 C5 N4 120.000 3.000
CCK C5 C6 H6 120.000 3.000
CCK C5 C6 N1 120.000 3.000
CCK H6 C6 N1 120.000 3.000
CCK C6 N1 C2 120.000 3.000
CCK C5 N4 C3 120.000 3.000
CCK N4 C3 C2 120.000 3.000
CCK N4 C3 N13 120.000 3.000
CCK C2 C3 N13 132.000 3.000
CCK C3 C2 H2 120.000 3.000
CCK C3 C2 N1 120.000 3.000
CCK H2 C2 N1 120.000 3.000
CCK C3 N13 N20 108.000 3.000
CCK C3 N13 C17 108.000 3.000
CCK N20 N13 C17 108.000 3.000
CCK N13 N20 C19 108.000 3.000
CCK N20 C19 H19 126.000 3.000
CCK N20 C19 C18 108.000 3.000
CCK H19 C19 C18 108.000 3.000
CCK N13 C17 C38 132.000 3.000
CCK N13 C17 C18 108.000 3.000
CCK C38 C17 C18 120.000 3.000
CCK C17 C38 H38 120.000 3.000
CCK C17 C38 C37 120.000 3.000
CCK H38 C38 C37 120.000 3.000
CCK C38 C37 C36 120.000 3.000
CCK C38 C37 N44 120.000 3.000
CCK C36 C37 N44 120.000 3.000
CCK C37 C36 H36 120.000 3.000
CCK C37 C36 C35 120.000 3.000
CCK H36 C36 C35 120.000 3.000
CCK C36 C35 H35 120.000 3.000
CCK C36 C35 C18 120.000 3.000
CCK H35 C35 C18 120.000 3.000
CCK C35 C18 C17 120.000 3.000
CCK C35 C18 C19 126.000 3.000
CCK C17 C18 C19 120.000 3.000
CCK C37 N44 HN44 120.000 3.000
CCK C37 N44 C46 120.000 3.000
CCK HN44 N44 C46 118.500 3.000
CCK N44 C46 H46 108.550 3.000
CCK N44 C46 C51 110.000 3.000
CCK N44 C46 C48 110.000 3.000
CCK H46 C46 C51 108.340 3.000
CCK H46 C46 C48 108.340 3.000
CCK C51 C46 C48 111.000 3.000
CCK C46 C51 H51B 109.470 3.000
CCK C46 C51 H51A 109.470 3.000
CCK C46 C51 H51 109.470 3.000
CCK H51B C51 H51A 109.470 3.000
CCK H51B C51 H51 109.470 3.000
CCK H51A C51 H51 109.470 3.000
CCK C46 C48 H48B 109.470 3.000
CCK C46 C48 H48A 109.470 3.000
CCK C46 C48 H48 109.470 3.000
CCK H48B C48 H48A 109.470 3.000
CCK H48B C48 H48 109.470 3.000
CCK H48A C48 H48 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
CCK var_1 O63 C59 C57 C27 -179.970 20.000 3
CCK var_2 C59 C57 C27 C28 -90.043 20.000 2
CCK CONST_1 C57 C27 C26 N15 180.000 0.000 0
CCK CONST_2 C57 C27 C28 C29 180.000 0.000 0
CCK CONST_3 C27 C28 C29 N15 0.000 0.000 0
CCK CONST_4 C28 C29 N15 C5 180.000 0.000 0
CCK CONST_5 C29 N15 C26 C27 0.000 0.000 0
CCK var_3 C29 N15 C5 N4 4.732 20.000 1
CCK CONST_6 N15 C5 C6 N1 180.000 0.000 0
CCK CONST_7 C5 C6 N1 C2 0.000 0.000 0
CCK CONST_8 C6 N1 C2 C3 0.000 0.000 0
CCK CONST_9 N15 C5 N4 C3 180.000 0.000 0
CCK CONST_10 C5 N4 C3 N13 180.000 0.000 0
CCK CONST_11 N4 C3 C2 N1 0.000 0.000 0
CCK var_4 N4 C3 N13 C17 -25.038 20.000 1
CCK CONST_12 C3 N13 N20 C19 180.000 0.000 0
CCK CONST_13 N13 N20 C19 C18 0.000 0.000 0
CCK CONST_14 C3 N13 C17 C38 0.000 0.000 0
CCK CONST_15 N13 C17 C18 C35 180.000 0.000 0
CCK CONST_16 N13 C17 C38 C37 180.000 0.000 0
CCK CONST_17 C17 C38 C37 N44 180.000 0.000 0
CCK CONST_18 C38 C37 C36 C35 0.000 0.000 0
CCK CONST_19 C37 C36 C35 C18 0.000 0.000 0
CCK CONST_20 C36 C35 C18 C17 0.000 0.000 0
CCK CONST_21 C35 C18 C19 N20 180.000 0.000 0
CCK var_5 C38 C37 N44 C46 -179.978 20.000 1
CCK var_6 C37 N44 C46 C48 85.021 20.000 3
CCK var_7 N44 C46 C51 H51 60.053 20.000 3
CCK var_8 N44 C46 C48 H48 59.944 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
CCK chir_01 C46 N44 C48 C51 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
CCK plan-1 N1 0.020
CCK plan-1 C2 0.020
CCK plan-1 C6 0.020
CCK plan-1 C3 0.020
CCK plan-1 N4 0.020
CCK plan-1 C5 0.020
CCK plan-1 H2 0.020
CCK plan-1 N13 0.020
CCK plan-1 N15 0.020
CCK plan-1 H6 0.020
CCK plan-2 N13 0.020
CCK plan-2 C3 0.020
CCK plan-2 C17 0.020
CCK plan-2 N20 0.020
CCK plan-2 C19 0.020
CCK plan-2 C18 0.020
CCK plan-2 C38 0.020
CCK plan-2 C35 0.020
CCK plan-2 C36 0.020
CCK plan-2 C37 0.020
CCK plan-2 H19 0.020
CCK plan-2 H35 0.020
CCK plan-2 H36 0.020
CCK plan-2 N44 0.020
CCK plan-2 H38 0.020
CCK plan-2 HN44 0.020
CCK plan-3 N15 0.020
CCK plan-3 C5 0.020
CCK plan-3 C26 0.020
CCK plan-3 C29 0.020
CCK plan-3 C27 0.020
CCK plan-3 C28 0.020
CCK plan-3 H26 0.020
CCK plan-3 C57 0.020
CCK plan-3 H28 0.020
CCK plan-3 H29 0.020
CCK plan-4 N44 0.020
CCK plan-4 C37 0.020
CCK plan-4 C46 0.020
CCK plan-4 HN44 0.020
CCK plan-5 C59 0.020
CCK plan-5 C57 0.020
CCK plan-5 O61 0.020
CCK plan-5 O63 0.020
# ------------------------------------------------------
|
