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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
CEK CEK '(9aS)-8-acetyl-1,7-dihydroxy-3-metho' non-polymer 59 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CEK
#
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
CEK O24 O O 0.000 0.000 0.000 0.000
CEK C23 C C 0.000 -1.132 0.436 0.090
CEK C13 C CR6 0.000 -1.694 1.255 -0.994
CEK C14 C CR6 0.000 -1.534 2.648 -0.979
CEK O21 O O2 0.000 -0.858 3.241 0.037
CEK C22 C CH3 0.000 -0.733 4.664 -0.009
CEK H22B H H 0.000 -1.696 5.104 -0.004
CEK H22A H H 0.000 -0.187 4.999 0.835
CEK H22 H H 0.000 -0.222 4.945 -0.894
CEK C15 C CR16 0.000 -2.066 3.420 -1.996
CEK H15 H H 0.000 -1.941 4.496 -1.982
CEK C16 C CR6 0.000 -2.761 2.814 -3.037
CEK O20 O OH1 0.000 -3.283 3.572 -4.034
CEK HO20 H H 0.000 -4.183 3.835 -3.800
CEK C12 C CR6 0.000 -2.923 1.443 -3.058
CEK C6 C CT 0.000 -3.601 0.469 -3.990
CEK C17 C CH3 0.000 -2.657 0.078 -5.129
CEK H17B H H 0.000 -1.782 -0.364 -4.728
CEK H17A H H 0.000 -3.140 -0.615 -5.768
CEK H17 H H 0.000 -2.392 0.942 -5.682
CEK C5 C CR6 0.000 -4.854 1.084 -4.559
CEK O18 O O 0.000 -4.848 2.191 -5.059
CEK C11 C CR6 0.000 -2.392 0.643 -2.048
CEK O10 O O2 0.000 -2.674 -0.671 -2.299
CEK C7 C CR6 0.000 -3.796 -0.717 -3.044
CEK C8 C CR16 0.000 -4.948 -1.393 -3.080
CEK H8 H H 0.000 -5.044 -2.308 -2.508
CEK C9 C CR6 0.000 -6.035 -0.943 -3.843
CEK O19 O OH1 0.000 -7.114 -1.742 -3.969
CEK HO19 H H 0.000 -6.964 -2.560 -3.477
CEK C4 C CR6 0.000 -6.041 0.308 -4.486
CEK C2 C C 0.000 -7.236 0.798 -5.056
CEK O3 O O 0.000 -8.253 0.138 -4.995
CEK C1 C CH3 0.000 -7.249 2.140 -5.740
CEK H1B H H 0.000 -6.969 2.893 -5.050
CEK H1A H H 0.000 -6.565 2.132 -6.549
CEK H1 H H 0.000 -8.223 2.343 -6.105
CEK N25 N NH1 0.000 -1.871 0.169 1.185
CEK HN25 H H 0.000 -2.812 0.530 1.260
CEK C26 C CH2 0.000 -1.311 -0.646 2.265
CEK H26 H H 0.000 -0.417 -0.160 2.661
CEK H26A H H 0.000 -1.046 -1.632 1.877
CEK C27 C CR6 0.000 -2.333 -0.796 3.364
CEK C32 C CR16 0.000 -2.252 -0.023 4.482
CEK H32 H H 0.000 -1.447 0.695 4.578
CEK C31 C CR16 0.000 -3.190 -0.143 5.506
CEK H31 H H 0.000 -3.107 0.489 6.382
CEK C30 C CR16 0.000 -4.209 -1.042 5.422
CEK H30 H H 0.000 -4.929 -1.127 6.226
CEK C29 C CR66 0.000 -4.321 -1.860 4.285
CEK C33 C CR16 0.000 -5.359 -2.799 4.162
CEK H33 H H 0.000 -6.094 -2.904 4.950
CEK C34 C CR16 0.000 -5.438 -3.575 3.046
CEK H34 H H 0.000 -6.239 -4.298 2.954
CEK C35 C CR16 0.000 -4.501 -3.452 2.020
CEK H35 H H 0.000 -4.586 -4.083 1.144
CEK C36 C CR16 0.000 -3.483 -2.553 2.104
CEK H36 H H 0.000 -2.764 -2.469 1.298
CEK C28 C CR66 0.000 -3.370 -1.735 3.241
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
CEK O24 n/a C23 START
CEK C23 O24 N25 .
CEK C13 C23 C11 .
CEK C14 C13 C15 .
CEK O21 C14 C22 .
CEK C22 O21 H22 .
CEK H22B C22 . .
CEK H22A C22 . .
CEK H22 C22 . .
CEK C15 C14 C16 .
CEK H15 C15 . .
CEK C16 C15 C12 .
CEK O20 C16 HO20 .
CEK HO20 O20 . .
CEK C12 C16 C6 .
CEK C6 C12 C5 .
CEK C17 C6 H17 .
CEK H17B C17 . .
CEK H17A C17 . .
CEK H17 C17 . .
CEK C5 C6 O18 .
CEK O18 C5 . .
CEK C11 C13 O10 .
CEK O10 C11 C7 .
CEK C7 O10 C8 .
CEK C8 C7 C9 .
CEK H8 C8 . .
CEK C9 C8 C4 .
CEK O19 C9 HO19 .
CEK HO19 O19 . .
CEK C4 C9 C2 .
CEK C2 C4 C1 .
CEK O3 C2 . .
CEK C1 C2 H1 .
CEK H1B C1 . .
CEK H1A C1 . .
CEK H1 C1 . .
CEK N25 C23 C26 .
CEK HN25 N25 . .
CEK C26 N25 C27 .
CEK H26 C26 . .
CEK H26A C26 . .
CEK C27 C26 C32 .
CEK C32 C27 C31 .
CEK H32 C32 . .
CEK C31 C32 C30 .
CEK H31 C31 . .
CEK C30 C31 C29 .
CEK H30 C30 . .
CEK C29 C30 C33 .
CEK C33 C29 C34 .
CEK H33 C33 . .
CEK C34 C33 C35 .
CEK H34 C34 . .
CEK C35 C34 C36 .
CEK H35 C35 . .
CEK C36 C35 C28 .
CEK H36 C36 . .
CEK C28 C36 . END
CEK C4 C5 . ADD
CEK C6 C7 . ADD
CEK C11 C12 . ADD
CEK C27 C28 . ADD
CEK C28 C29 . 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
CEK C1 C2 single 1.500 0.020
CEK O3 C2 double 1.220 0.020
CEK C2 C4 single 1.500 0.020
CEK C4 C5 single 1.487 0.020
CEK C4 C9 double 1.487 0.020
CEK C5 C6 single 1.500 0.020
CEK O18 C5 double 1.250 0.020
CEK C6 C7 single 1.500 0.020
CEK C6 C12 single 1.500 0.020
CEK C17 C6 single 1.524 0.020
CEK C8 C7 double 1.390 0.020
CEK C7 O10 single 1.370 0.020
CEK C9 C8 single 1.390 0.020
CEK O19 C9 single 1.362 0.020
CEK O10 C11 single 1.370 0.020
CEK C11 C12 double 1.487 0.020
CEK C11 C13 single 1.487 0.020
CEK C12 C16 single 1.487 0.020
CEK C14 C13 double 1.487 0.020
CEK C13 C23 single 1.500 0.020
CEK C15 C14 single 1.390 0.020
CEK O21 C14 single 1.370 0.020
CEK C16 C15 double 1.390 0.020
CEK O20 C16 single 1.362 0.020
CEK C22 O21 single 1.426 0.020
CEK C23 O24 double 1.220 0.020
CEK N25 C23 single 1.330 0.020
CEK C26 N25 single 1.450 0.020
CEK C27 C26 single 1.511 0.020
CEK C27 C28 double 1.490 0.020
CEK C32 C27 single 1.390 0.020
CEK C28 C29 single 1.490 0.020
CEK C28 C36 single 1.390 0.020
CEK C29 C30 double 1.390 0.020
CEK C33 C29 single 1.390 0.020
CEK C30 C31 single 1.390 0.020
CEK C31 C32 double 1.390 0.020
CEK C34 C33 double 1.390 0.020
CEK C35 C34 single 1.390 0.020
CEK C36 C35 double 1.390 0.020
CEK H1 C1 single 1.059 0.020
CEK H1A C1 single 1.059 0.020
CEK H1B C1 single 1.059 0.020
CEK H15 C15 single 1.083 0.020
CEK H17 C17 single 1.059 0.020
CEK H17A C17 single 1.059 0.020
CEK H17B C17 single 1.059 0.020
CEK HO19 O19 single 0.967 0.020
CEK HO20 O20 single 0.967 0.020
CEK H22 C22 single 1.059 0.020
CEK H22A C22 single 1.059 0.020
CEK H22B C22 single 1.059 0.020
CEK HN25 N25 single 1.010 0.020
CEK H26 C26 single 1.092 0.020
CEK H26A C26 single 1.092 0.020
CEK H30 C30 single 1.083 0.020
CEK H31 C31 single 1.083 0.020
CEK H32 C32 single 1.083 0.020
CEK H33 C33 single 1.083 0.020
CEK H34 C34 single 1.083 0.020
CEK H35 C35 single 1.083 0.020
CEK H36 C36 single 1.083 0.020
CEK H8 C8 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
CEK O24 C23 C13 120.500 3.000
CEK O24 C23 N25 123.000 3.000
CEK C13 C23 N25 120.000 3.000
CEK C23 C13 C14 120.000 3.000
CEK C23 C13 C11 120.000 3.000
CEK C14 C13 C11 120.000 3.000
CEK C13 C14 O21 120.000 3.000
CEK C13 C14 C15 120.000 3.000
CEK O21 C14 C15 120.000 3.000
CEK C14 O21 C22 120.000 3.000
CEK O21 C22 H22B 109.470 3.000
CEK O21 C22 H22A 109.470 3.000
CEK O21 C22 H22 109.470 3.000
CEK H22B C22 H22A 109.470 3.000
CEK H22B C22 H22 109.470 3.000
CEK H22A C22 H22 109.470 3.000
CEK C14 C15 H15 120.000 3.000
CEK C14 C15 C16 120.000 3.000
CEK H15 C15 C16 120.000 3.000
CEK C15 C16 O20 120.000 3.000
CEK C15 C16 C12 120.000 3.000
CEK O20 C16 C12 120.000 3.000
CEK C16 O20 HO20 109.470 3.000
CEK C16 C12 C6 120.000 3.000
CEK C16 C12 C11 120.000 3.000
CEK C6 C12 C11 120.000 3.000
CEK C12 C6 C17 109.500 3.000
CEK C12 C6 C5 109.500 3.000
CEK C12 C6 C7 109.500 3.000
CEK C17 C6 C5 109.500 3.000
CEK C17 C6 C7 109.500 3.000
CEK C5 C6 C7 109.500 3.000
CEK C6 C17 H17B 109.470 3.000
CEK C6 C17 H17A 109.470 3.000
CEK C6 C17 H17 109.470 3.000
CEK H17B C17 H17A 109.470 3.000
CEK H17B C17 H17 109.470 3.000
CEK H17A C17 H17 109.470 3.000
CEK C6 C5 O18 120.000 3.000
CEK C6 C5 C4 120.000 3.000
CEK O18 C5 C4 120.000 3.000
CEK C13 C11 O10 120.000 3.000
CEK C13 C11 C12 120.000 3.000
CEK O10 C11 C12 120.000 3.000
CEK C11 O10 C7 120.000 3.000
CEK O10 C7 C8 120.000 3.000
CEK O10 C7 C6 120.000 3.000
CEK C8 C7 C6 120.000 3.000
CEK C7 C8 H8 120.000 3.000
CEK C7 C8 C9 120.000 3.000
CEK H8 C8 C9 120.000 3.000
CEK C8 C9 O19 120.000 3.000
CEK C8 C9 C4 120.000 3.000
CEK O19 C9 C4 120.000 3.000
CEK C9 O19 HO19 109.470 3.000
CEK C9 C4 C2 120.000 3.000
CEK C9 C4 C5 120.000 3.000
CEK C2 C4 C5 120.000 3.000
CEK C4 C2 O3 120.500 3.000
CEK C4 C2 C1 120.000 3.000
CEK O3 C2 C1 123.000 3.000
CEK C2 C1 H1B 109.470 3.000
CEK C2 C1 H1A 109.470 3.000
CEK C2 C1 H1 109.470 3.000
CEK H1B C1 H1A 109.470 3.000
CEK H1B C1 H1 109.470 3.000
CEK H1A C1 H1 109.470 3.000
CEK C23 N25 HN25 120.000 3.000
CEK C23 N25 C26 121.500 3.000
CEK HN25 N25 C26 118.500 3.000
CEK N25 C26 H26 109.470 3.000
CEK N25 C26 H26A 109.470 3.000
CEK N25 C26 C27 109.500 3.000
CEK H26 C26 H26A 107.900 3.000
CEK H26 C26 C27 109.470 3.000
CEK H26A C26 C27 109.470 3.000
CEK C26 C27 C32 120.000 3.000
CEK C26 C27 C28 120.000 3.000
CEK C32 C27 C28 120.000 3.000
CEK C27 C32 H32 120.000 3.000
CEK C27 C32 C31 120.000 3.000
CEK H32 C32 C31 120.000 3.000
CEK C32 C31 H31 120.000 3.000
CEK C32 C31 C30 120.000 3.000
CEK H31 C31 C30 120.000 3.000
CEK C31 C30 H30 120.000 3.000
CEK C31 C30 C29 120.000 3.000
CEK H30 C30 C29 120.000 3.000
CEK C30 C29 C33 120.000 3.000
CEK C30 C29 C28 120.000 3.000
CEK C33 C29 C28 120.000 3.000
CEK C29 C33 H33 120.000 3.000
CEK C29 C33 C34 120.000 3.000
CEK H33 C33 C34 120.000 3.000
CEK C33 C34 H34 120.000 3.000
CEK C33 C34 C35 120.000 3.000
CEK H34 C34 C35 120.000 3.000
CEK C34 C35 H35 120.000 3.000
CEK C34 C35 C36 120.000 3.000
CEK H35 C35 C36 120.000 3.000
CEK C35 C36 H36 120.000 3.000
CEK C35 C36 C28 120.000 3.000
CEK H36 C36 C28 120.000 3.000
CEK C36 C28 C27 120.000 3.000
CEK C36 C28 C29 120.000 3.000
CEK C27 C28 C29 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
CEK var_1 O24 C23 C13 C11 90.022 20.000 1
CEK CONST_1 C23 C13 C14 C15 180.000 0.000 0
CEK var_2 C13 C14 O21 C22 -179.984 20.000 1
CEK var_3 C14 O21 C22 H22 -59.963 20.000 1
CEK CONST_2 C13 C14 C15 C16 0.000 0.000 0
CEK CONST_3 C14 C15 C16 C12 0.000 0.000 0
CEK var_4 C15 C16 O20 HO20 -89.983 20.000 1
CEK CONST_4 C15 C16 C12 C6 180.000 0.000 0
CEK var_5 C16 C12 C6 C5 -30.000 20.000 1
CEK var_6 C12 C6 C7 O10 -30.000 20.000 1
CEK var_7 C12 C6 C17 H17 -60.726 20.000 1
CEK var_8 C12 C6 C5 O18 60.000 20.000 1
CEK CONST_5 C23 C13 C11 O10 0.000 0.000 0
CEK CONST_6 C13 C11 C12 C16 0.000 0.000 0
CEK var_9 C13 C11 O10 C7 150.000 20.000 1
CEK var_10 C11 O10 C7 C8 -120.000 20.000 1
CEK CONST_7 O10 C7 C8 C9 150.000 0.000 0
CEK CONST_8 C7 C8 C9 C4 0.000 0.000 0
CEK var_11 C8 C9 O19 HO19 0.218 20.000 1
CEK CONST_9 C8 C9 C4 C2 180.000 0.000 0
CEK CONST_10 C9 C4 C5 C6 0.000 0.000 0
CEK var_12 C9 C4 C2 C1 179.741 20.000 1
CEK var_13 C4 C2 C1 H1 179.991 20.000 1
CEK CONST_11 O24 C23 N25 C26 0.000 0.000 0
CEK var_14 C23 N25 C26 C27 179.984 20.000 3
CEK var_15 N25 C26 C27 C32 -100.262 20.000 2
CEK CONST_12 C26 C27 C28 C36 0.000 0.000 0
CEK CONST_13 C26 C27 C32 C31 180.000 0.000 0
CEK CONST_14 C27 C32 C31 C30 0.000 0.000 0
CEK CONST_15 C32 C31 C30 C29 0.000 0.000 0
CEK CONST_16 C31 C30 C29 C33 180.000 0.000 0
CEK CONST_17 C30 C29 C33 C34 180.000 0.000 0
CEK CONST_18 C29 C33 C34 C35 0.000 0.000 0
CEK CONST_19 C33 C34 C35 C36 0.000 0.000 0
CEK CONST_20 C34 C35 C36 C28 0.000 0.000 0
CEK CONST_21 C35 C36 C28 C27 180.000 0.000 0
CEK CONST_22 C36 C28 C29 C30 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
CEK chir_01 C6 C5 C7 C12 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
CEK plan-1 C2 0.020
CEK plan-1 C1 0.020
CEK plan-1 O3 0.020
CEK plan-1 C4 0.020
CEK plan-2 C4 0.020
CEK plan-2 C2 0.020
CEK plan-2 C5 0.020
CEK plan-2 C9 0.020
CEK plan-2 C6 0.020
CEK plan-2 C7 0.020
CEK plan-2 C8 0.020
CEK plan-2 O18 0.020
CEK plan-2 O10 0.020
CEK plan-2 H8 0.020
CEK plan-2 O19 0.020
CEK plan-3 C11 0.020
CEK plan-3 O10 0.020
CEK plan-3 C12 0.020
CEK plan-3 C13 0.020
CEK plan-3 C14 0.020
CEK plan-3 C15 0.020
CEK plan-3 C16 0.020
CEK plan-3 C6 0.020
CEK plan-3 C23 0.020
CEK plan-3 O21 0.020
CEK plan-3 H15 0.020
CEK plan-3 O20 0.020
CEK plan-4 C23 0.020
CEK plan-4 C13 0.020
CEK plan-4 O24 0.020
CEK plan-4 N25 0.020
CEK plan-4 HN25 0.020
CEK plan-5 N25 0.020
CEK plan-5 C23 0.020
CEK plan-5 C26 0.020
CEK plan-5 HN25 0.020
CEK plan-6 C27 0.020
CEK plan-6 C26 0.020
CEK plan-6 C28 0.020
CEK plan-6 C32 0.020
CEK plan-6 C30 0.020
CEK plan-6 C31 0.020
CEK plan-6 C29 0.020
CEK plan-6 C36 0.020
CEK plan-6 C33 0.020
CEK plan-6 C34 0.020
CEK plan-6 C35 0.020
CEK plan-6 H30 0.020
CEK plan-6 H31 0.020
CEK plan-6 H32 0.020
CEK plan-6 H33 0.020
CEK plan-6 H34 0.020
CEK plan-6 H35 0.020
CEK plan-6 H36 0.020
# ------------------------------------------------------
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