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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
GCK GCK '. ' non-polymer 56 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GCK
#
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
GCK O3P O OP -0.666 0.000 0.000 0.000
GCK P P P 0.000 -0.485 -1.276 -0.652
GCK O1P O OP -0.666 0.603 -2.142 -1.250
GCK O2P O OP -0.666 -1.309 -1.932 0.434
GCK "O5'" O O2 0.000 -1.591 -0.744 -1.707
GCK "C5'" C CH2 0.000 -2.645 0.073 -1.224
GCK "H5'1" H H 0.000 -2.234 0.980 -0.777
GCK "H5'2" H H 0.000 -3.222 -0.472 -0.474
GCK "C4'" C CH1 0.000 -3.551 0.445 -2.391
GCK "H4'" H H 0.000 -2.967 0.953 -3.171
GCK "C3'" C CH1 0.000 -4.727 1.317 -1.973
GCK "H3'" H H 0.000 -4.467 1.951 -1.114
GCK "O3'" O OH1 0.000 -5.168 2.101 -3.079
GCK H3T H H 0.000 -5.100 3.039 -2.855
GCK "C2'" C CH2 0.000 -5.790 0.308 -1.607
GCK "H2'2" H H 0.000 -6.803 0.684 -1.765
GCK "H2'1" H H 0.000 -5.694 -0.056 -0.582
GCK "O4'" O O2 0.000 -4.119 -0.770 -2.916
GCK "C1'" C CH1 0.000 -5.512 -0.828 -2.579
GCK "H1'" H H 0.000 -6.108 -0.676 -3.489
GCK N1 N NR6 0.000 -5.815 -2.117 -2.029
GCK C2 C CR6 0.000 -7.081 -2.686 -2.254
GCK O2 O O 0.000 -7.942 -2.106 -2.917
GCK N3 N NRD6 0.000 -7.344 -3.932 -1.710
GCK C4 C CR66 0.000 -6.440 -4.561 -1.006
GCK C5 C CR66 0.000 -5.092 -3.977 -0.755
GCK C6 C CR16 0.000 -4.861 -2.778 -1.288
GCK H6 H H 0.000 -3.897 -2.310 -1.134
GCK O8 O O2 0.000 -4.145 -4.654 -0.008
GCK C9 C CR66 0.000 -4.481 -5.891 0.500
GCK C14 C CR66 0.000 -5.738 -6.476 0.287
GCK N4 N NR16 0.000 -6.705 -5.801 -0.466
GCK H4 H H 0.000 -7.634 -6.240 -0.621
GCK C13 C CR6 0.000 -6.002 -7.734 0.839
GCK C12 C CR16 0.000 -5.027 -8.394 1.588
GCK H12 H H 0.000 -5.238 -9.368 2.011
GCK C11 C CR16 0.000 -3.780 -7.803 1.794
GCK H11 H H 0.000 -3.027 -8.318 2.377
GCK C10 C CR16 0.000 -3.505 -6.549 1.250
GCK H10 H H 0.000 -2.538 -6.088 1.409
GCK O15 O O2 0.000 -7.212 -8.335 0.653
GCK C16 C CH2 0.000 -7.667 -9.205 1.687
GCK H161 H H 0.000 -7.276 -8.865 2.648
GCK H162 H H 0.000 -7.315 -10.220 1.490
GCK C17 C CH2 0.000 -9.184 -9.194 1.723
GCK H171 H H 0.000 -9.533 -9.882 2.495
GCK H172 H H 0.000 -9.572 -9.510 0.753
GCK N18 N NH1 0.000 -9.663 -7.825 2.027
GCK H18 H H 0.000 -8.988 -7.088 2.169
GCK C19 C C 0.000 -11.014 -7.531 2.121
GCK N21 N NH2 1.000 -11.933 -8.556 1.922
GCK H212 H H 0.000 -12.938 -8.383 1.982
GCK H211 H H 0.000 -11.625 -9.507 1.711
GCK N20 N NH2 0.000 -11.478 -6.252 2.406
GCK H202 H H 0.000 -10.829 -5.477 2.558
GCK H201 H H 0.000 -12.478 -6.055 2.471
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
GCK O3P n/a P START
GCK P O3P "O5'" .
GCK O1P P . .
GCK O2P P . .
GCK "O5'" P "C5'" .
GCK "C5'" "O5'" "C4'" .
GCK "H5'1" "C5'" . .
GCK "H5'2" "C5'" . .
GCK "C4'" "C5'" "O4'" .
GCK "H4'" "C4'" . .
GCK "C3'" "C4'" "C2'" .
GCK "H3'" "C3'" . .
GCK "O3'" "C3'" H3T .
GCK H3T "O3'" . .
GCK "C2'" "C3'" "H2'1" .
GCK "H2'2" "C2'" . .
GCK "H2'1" "C2'" . .
GCK "O4'" "C4'" "C1'" .
GCK "C1'" "O4'" N1 .
GCK "H1'" "C1'" . .
GCK N1 "C1'" C2 .
GCK C2 N1 N3 .
GCK O2 C2 . .
GCK N3 C2 C4 .
GCK C4 N3 C5 .
GCK C5 C4 O8 .
GCK C6 C5 H6 .
GCK H6 C6 . .
GCK O8 C5 C9 .
GCK C9 O8 C14 .
GCK C14 C9 C13 .
GCK N4 C14 H4 .
GCK H4 N4 . .
GCK C13 C14 O15 .
GCK C12 C13 C11 .
GCK H12 C12 . .
GCK C11 C12 C10 .
GCK H11 C11 . .
GCK C10 C11 H10 .
GCK H10 C10 . .
GCK O15 C13 C16 .
GCK C16 O15 C17 .
GCK H161 C16 . .
GCK H162 C16 . .
GCK C17 C16 N18 .
GCK H171 C17 . .
GCK H172 C17 . .
GCK N18 C17 C19 .
GCK H18 N18 . .
GCK C19 N18 N20 .
GCK N21 C19 H211 .
GCK H212 N21 . .
GCK H211 N21 . .
GCK N20 C19 H201 .
GCK H202 N20 . .
GCK H201 N20 . END
GCK N1 C6 . ADD
GCK C4 N4 . ADD
GCK C9 C10 . ADD
GCK "C2'" "C1'" . 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
GCK O1P P deloc 1.510 0.020
GCK O2P P deloc 1.510 0.020
GCK "O5'" P single 1.610 0.020
GCK P O3P deloc 1.510 0.020
GCK "C5'" "O5'" single 1.426 0.020
GCK N1 C6 single 1.337 0.020
GCK C2 N1 single 1.410 0.020
GCK N1 "C1'" single 1.465 0.020
GCK C6 C5 double 1.390 0.020
GCK H6 C6 single 1.083 0.020
GCK O2 C2 double 1.250 0.020
GCK N3 C2 single 1.350 0.020
GCK C4 N3 double 1.350 0.020
GCK C4 N4 single 1.337 0.020
GCK C5 C4 single 1.490 0.020
GCK N4 C14 single 1.337 0.020
GCK H4 N4 single 1.040 0.020
GCK O8 C5 single 1.370 0.020
GCK C9 O8 single 1.370 0.020
GCK C9 C10 double 1.390 0.020
GCK C14 C9 single 1.490 0.020
GCK C10 C11 single 1.390 0.020
GCK H10 C10 single 1.083 0.020
GCK C11 C12 double 1.390 0.020
GCK H11 C11 single 1.083 0.020
GCK C12 C13 single 1.390 0.020
GCK H12 C12 single 1.083 0.020
GCK C13 C14 double 1.490 0.020
GCK O15 C13 single 1.370 0.020
GCK C16 O15 single 1.426 0.020
GCK C17 C16 single 1.524 0.020
GCK H161 C16 single 1.092 0.020
GCK H162 C16 single 1.092 0.020
GCK N18 C17 single 1.450 0.020
GCK H171 C17 single 1.092 0.020
GCK H172 C17 single 1.092 0.020
GCK C19 N18 single 1.330 0.020
GCK H18 N18 single 1.010 0.020
GCK N20 C19 single 1.332 0.020
GCK N21 C19 double 1.332 0.020
GCK H201 N20 single 1.010 0.020
GCK H202 N20 single 1.010 0.020
GCK H211 N21 single 1.010 0.020
GCK H212 N21 single 1.010 0.020
GCK "C2'" "C1'" single 1.524 0.020
GCK "C2'" "C3'" single 1.524 0.020
GCK "H2'1" "C2'" single 1.092 0.020
GCK "H2'2" "C2'" single 1.092 0.020
GCK "C4'" "C5'" single 1.524 0.020
GCK "H5'1" "C5'" single 1.092 0.020
GCK "H5'2" "C5'" single 1.092 0.020
GCK "O4'" "C4'" single 1.426 0.020
GCK "C3'" "C4'" single 1.524 0.020
GCK "H4'" "C4'" single 1.099 0.020
GCK "C1'" "O4'" single 1.426 0.020
GCK "H1'" "C1'" single 1.099 0.020
GCK "O3'" "C3'" single 1.432 0.020
GCK "H3'" "C3'" single 1.099 0.020
GCK H3T "O3'" single 0.967 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
GCK O3P P O1P 119.900 3.000
GCK O3P P O2P 119.900 3.000
GCK O3P P "O5'" 108.200 3.000
GCK O1P P O2P 119.900 3.000
GCK O1P P "O5'" 108.200 3.000
GCK O2P P "O5'" 108.200 3.000
GCK P "O5'" "C5'" 120.500 3.000
GCK "O5'" "C5'" "H5'1" 109.470 3.000
GCK "O5'" "C5'" "H5'2" 109.470 3.000
GCK "O5'" "C5'" "C4'" 109.470 3.000
GCK "H5'1" "C5'" "H5'2" 107.900 3.000
GCK "H5'1" "C5'" "C4'" 109.470 3.000
GCK "H5'2" "C5'" "C4'" 109.470 3.000
GCK "C5'" "C4'" "H4'" 108.340 3.000
GCK "C5'" "C4'" "C3'" 111.000 3.000
GCK "C5'" "C4'" "O4'" 109.470 3.000
GCK "H4'" "C4'" "C3'" 108.340 3.000
GCK "H4'" "C4'" "O4'" 109.470 3.000
GCK "C3'" "C4'" "O4'" 109.470 3.000
GCK "C4'" "C3'" "H3'" 108.340 3.000
GCK "C4'" "C3'" "O3'" 109.470 3.000
GCK "C4'" "C3'" "C2'" 111.000 3.000
GCK "H3'" "C3'" "O3'" 109.470 3.000
GCK "H3'" "C3'" "C2'" 108.340 3.000
GCK "O3'" "C3'" "C2'" 109.470 3.000
GCK "C3'" "O3'" H3T 109.470 3.000
GCK "C3'" "C2'" "H2'2" 109.470 3.000
GCK "C3'" "C2'" "H2'1" 109.470 3.000
GCK "C3'" "C2'" "C1'" 111.000 3.000
GCK "H2'2" "C2'" "H2'1" 107.900 3.000
GCK "H2'2" "C2'" "C1'" 109.470 3.000
GCK "H2'1" "C2'" "C1'" 109.470 3.000
GCK "C4'" "O4'" "C1'" 111.800 3.000
GCK "O4'" "C1'" "H1'" 109.470 3.000
GCK "O4'" "C1'" N1 109.470 3.000
GCK "O4'" "C1'" "C2'" 109.470 3.000
GCK "H1'" "C1'" N1 109.470 3.000
GCK "H1'" "C1'" "C2'" 108.340 3.000
GCK N1 "C1'" "C2'" 109.470 3.000
GCK "C1'" N1 C2 120.000 3.000
GCK "C1'" N1 C6 120.000 3.000
GCK C2 N1 C6 120.000 3.000
GCK N1 C2 O2 120.000 3.000
GCK N1 C2 N3 120.000 3.000
GCK O2 C2 N3 120.000 3.000
GCK C2 N3 C4 120.000 3.000
GCK N3 C4 C5 120.000 3.000
GCK N3 C4 N4 120.000 3.000
GCK C5 C4 N4 120.000 3.000
GCK C4 C5 C6 120.000 3.000
GCK C4 C5 O8 120.000 3.000
GCK C6 C5 O8 120.000 3.000
GCK C5 C6 H6 120.000 3.000
GCK C5 C6 N1 120.000 3.000
GCK H6 C6 N1 120.000 3.000
GCK C5 O8 C9 120.000 3.000
GCK O8 C9 C14 120.000 3.000
GCK O8 C9 C10 120.000 3.000
GCK C14 C9 C10 120.000 3.000
GCK C9 C14 N4 120.000 3.000
GCK C9 C14 C13 120.000 3.000
GCK N4 C14 C13 120.000 3.000
GCK C14 N4 H4 120.000 3.000
GCK C14 N4 C4 120.000 3.000
GCK H4 N4 C4 120.000 3.000
GCK C14 C13 C12 120.000 3.000
GCK C14 C13 O15 120.000 3.000
GCK C12 C13 O15 120.000 3.000
GCK C13 C12 H12 120.000 3.000
GCK C13 C12 C11 120.000 3.000
GCK H12 C12 C11 120.000 3.000
GCK C12 C11 H11 120.000 3.000
GCK C12 C11 C10 120.000 3.000
GCK H11 C11 C10 120.000 3.000
GCK C11 C10 H10 120.000 3.000
GCK C11 C10 C9 120.000 3.000
GCK H10 C10 C9 120.000 3.000
GCK C13 O15 C16 120.000 3.000
GCK O15 C16 H161 109.470 3.000
GCK O15 C16 H162 109.470 3.000
GCK O15 C16 C17 109.470 3.000
GCK H161 C16 H162 107.900 3.000
GCK H161 C16 C17 109.470 3.000
GCK H162 C16 C17 109.470 3.000
GCK C16 C17 H171 109.470 3.000
GCK C16 C17 H172 109.470 3.000
GCK C16 C17 N18 112.000 3.000
GCK H171 C17 H172 107.900 3.000
GCK H171 C17 N18 109.470 3.000
GCK H172 C17 N18 109.470 3.000
GCK C17 N18 H18 118.500 3.000
GCK C17 N18 C19 121.500 3.000
GCK H18 N18 C19 120.000 3.000
GCK N18 C19 N21 120.000 3.000
GCK N18 C19 N20 120.000 3.000
GCK N21 C19 N20 120.000 3.000
GCK C19 N21 H212 120.000 3.000
GCK C19 N21 H211 120.000 3.000
GCK H212 N21 H211 120.000 3.000
GCK C19 N20 H202 120.000 3.000
GCK C19 N20 H201 120.000 3.000
GCK H202 N20 H201 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
GCK var_1 O3P P "O5'" "C5'" -54.289 20.000 1
GCK var_2 P "O5'" "C5'" "C4'" 179.998 20.000 1
GCK var_3 "O5'" "C5'" "C4'" "O4'" 62.454 20.000 3
GCK var_4 "C5'" "C4'" "C3'" "C2'" -90.000 20.000 3
GCK var_5 "C4'" "C3'" "O3'" H3T -120.677 20.000 1
GCK var_6 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
GCK var_7 "C3'" "C2'" "C1'" "O4'" 30.000 20.000 3
GCK var_8 "C5'" "C4'" "O4'" "C1'" 120.000 20.000 1
GCK var_9 "C4'" "O4'" "C1'" N1 -120.000 20.000 1
GCK var_10 "O4'" "C1'" N1 C2 -147.090 20.000 1
GCK CONST_1 "C1'" N1 C6 C5 180.000 0.000 0
GCK CONST_2 "C1'" N1 C2 N3 180.000 0.000 0
GCK CONST_3 N1 C2 N3 C4 0.000 0.000 0
GCK CONST_4 C2 N3 C4 C5 0.000 0.000 0
GCK CONST_5 N3 C4 N4 C14 180.000 0.000 0
GCK CONST_6 N3 C4 C5 O8 180.000 0.000 0
GCK CONST_7 C4 C5 C6 N1 0.000 0.000 0
GCK CONST_8 C4 C5 O8 C9 0.000 0.000 0
GCK CONST_9 C5 O8 C9 C14 0.000 0.000 0
GCK CONST_10 O8 C9 C10 C11 180.000 0.000 0
GCK CONST_11 O8 C9 C14 C13 180.000 0.000 0
GCK CONST_12 C9 C14 N4 C4 0.000 0.000 0
GCK CONST_13 C9 C14 C13 O15 180.000 0.000 0
GCK CONST_14 C14 C13 C12 C11 0.000 0.000 0
GCK CONST_15 C13 C12 C11 C10 0.000 0.000 0
GCK CONST_16 C12 C11 C10 C9 0.000 0.000 0
GCK var_11 C14 C13 O15 C16 -149.959 20.000 1
GCK var_12 C13 O15 C16 C17 150.252 20.000 1
GCK var_13 O15 C16 C17 N18 -61.538 20.000 3
GCK var_14 C16 C17 N18 C19 -179.967 20.000 3
GCK CONST_17 C17 N18 C19 N20 180.000 0.000 0
GCK CONST_18 N18 C19 N21 H211 0.000 0.000 0
GCK CONST_19 N18 C19 N20 H201 180.000 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
GCK chir_01 "C4'" "C5'" "O4'" "C3'" negativ
GCK chir_02 "C1'" N1 "C2'" "O4'" negativ
GCK chir_03 "C3'" "C2'" "C4'" "O3'" 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
GCK plan-1 N1 0.020
GCK plan-1 C6 0.020
GCK plan-1 C2 0.020
GCK plan-1 "C1'" 0.020
GCK plan-1 N3 0.020
GCK plan-1 C5 0.020
GCK plan-1 H6 0.020
GCK plan-1 O2 0.020
GCK plan-1 C4 0.020
GCK plan-1 N4 0.020
GCK plan-1 O8 0.020
GCK plan-1 C14 0.020
GCK plan-1 H4 0.020
GCK plan-1 C9 0.020
GCK plan-1 C13 0.020
GCK plan-1 C10 0.020
GCK plan-1 C11 0.020
GCK plan-1 C12 0.020
GCK plan-1 H10 0.020
GCK plan-1 H11 0.020
GCK plan-1 H12 0.020
GCK plan-1 O15 0.020
GCK plan-2 N18 0.020
GCK plan-2 C17 0.020
GCK plan-2 C19 0.020
GCK plan-2 H18 0.020
GCK plan-3 C19 0.020
GCK plan-3 N18 0.020
GCK plan-3 N20 0.020
GCK plan-3 N21 0.020
GCK plan-3 H211 0.020
GCK plan-3 H212 0.020
GCK plan-3 H18 0.020
GCK plan-3 H202 0.020
GCK plan-3 H201 0.020
GCK plan-4 N20 0.020
GCK plan-4 C19 0.020
GCK plan-4 H201 0.020
GCK plan-4 H202 0.020
# ------------------------------------------------------
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