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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
SKD SKD '"2-ACETYLAMINO-7-(1,2-DIHYDROXY-ETHY' non-polymer 36 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SKD
#
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
SKD O10 O O 0.000 0.000 0.000 0.000
SKD C10 C C 0.000 -0.681 -0.766 0.647
SKD C11 C CH3 0.000 -0.053 -1.595 1.738
SKD H113 H H 0.000 -0.513 -1.367 2.666
SKD H112 H H 0.000 -0.186 -2.624 1.523
SKD H111 H H 0.000 0.983 -1.378 1.797
SKD N5 N NH1 0.000 -2.000 -0.877 0.391
SKD HN5 H H 0.000 -2.567 -1.515 0.931
SKD C5 C CH1 0.000 -2.611 -0.072 -0.670
SKD H5 H H 0.000 -1.870 0.124 -1.457
SKD C4 C CH1 0.000 -3.106 1.256 -0.086
SKD H4 H H 0.000 -2.290 1.741 0.468
SKD O4 O OH1 0.000 -3.538 2.111 -1.146
SKD HO4 H H 0.000 -3.850 2.949 -0.777
SKD C3 C CH2 0.000 -4.278 0.985 0.862
SKD H32 H H 0.000 -4.735 1.930 1.164
SKD H31 H H 0.000 -3.922 0.456 1.748
SKD C6 C CH1 0.000 -3.809 -0.826 -1.265
SKD H6 H H 0.000 -3.514 -1.708 -1.851
SKD O6 O O2 0.000 -4.698 -1.149 -0.163
SKD C7 C CH1 0.000 -4.646 0.189 -2.079
SKD H7 H H 0.000 -4.000 0.987 -2.473
SKD C8 C CH1 0.000 -5.374 -0.518 -3.224
SKD H8 H H 0.000 -6.005 -1.320 -2.817
SKD O8 O OH1 0.000 -4.415 -1.076 -4.125
SKD HO8 H H 0.000 -3.860 -0.370 -4.483
SKD C9 C CH2 0.000 -6.249 0.490 -3.971
SKD H91 H H 0.000 -5.621 1.287 -4.374
SKD H92 H H 0.000 -6.980 0.917 -3.282
SKD O9 O OH1 0.000 -6.929 -0.170 -5.041
SKD HO9 H H 0.000 -7.482 0.468 -5.512
SKD O7 O O2 0.000 -5.594 0.731 -1.142
SKD C2 C CT 0.000 -5.318 0.121 0.132
SKD C1 C C 0.000 -6.574 -0.034 0.950
SKD O1A O OC -0.500 -7.670 0.363 0.497
SKD O1B O OC -0.500 -6.520 -0.564 2.082
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
SKD O10 n/a C10 START
SKD C10 O10 N5 .
SKD C11 C10 H111 .
SKD H113 C11 . .
SKD H112 C11 . .
SKD H111 C11 . .
SKD N5 C10 C5 .
SKD HN5 N5 . .
SKD C5 N5 C6 .
SKD H5 C5 . .
SKD C4 C5 C3 .
SKD H4 C4 . .
SKD O4 C4 HO4 .
SKD HO4 O4 . .
SKD C3 C4 H31 .
SKD H32 C3 . .
SKD H31 C3 . .
SKD C6 C5 C7 .
SKD H6 C6 . .
SKD O6 C6 . .
SKD C7 C6 O7 .
SKD H7 C7 . .
SKD C8 C7 C9 .
SKD H8 C8 . .
SKD O8 C8 HO8 .
SKD HO8 O8 . .
SKD C9 C8 O9 .
SKD H91 C9 . .
SKD H92 C9 . .
SKD O9 C9 HO9 .
SKD HO9 O9 . .
SKD O7 C7 C2 .
SKD C2 O7 C1 .
SKD C1 C2 O1B .
SKD O1A C1 . .
SKD O1B C1 . END
SKD C2 C3 . ADD
SKD C2 O6 . 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
SKD C1 C2 single 1.507 0.020
SKD O1A C1 deloc 1.250 0.020
SKD O1B C1 deloc 1.250 0.020
SKD C2 C3 single 1.524 0.020
SKD C2 O6 single 1.426 0.020
SKD C2 O7 single 1.426 0.020
SKD C3 C4 single 1.524 0.020
SKD H31 C3 single 1.092 0.020
SKD H32 C3 single 1.092 0.020
SKD C4 C5 single 1.524 0.020
SKD O4 C4 single 1.432 0.020
SKD H4 C4 single 1.099 0.020
SKD C6 C5 single 1.524 0.020
SKD C5 N5 single 1.450 0.020
SKD H5 C5 single 1.099 0.020
SKD C7 C6 single 1.524 0.020
SKD O6 C6 single 1.426 0.020
SKD H6 C6 single 1.099 0.020
SKD C8 C7 single 1.524 0.020
SKD O7 C7 single 1.426 0.020
SKD H7 C7 single 1.099 0.020
SKD C9 C8 single 1.524 0.020
SKD O8 C8 single 1.432 0.020
SKD H8 C8 single 1.099 0.020
SKD O9 C9 single 1.432 0.020
SKD H91 C9 single 1.092 0.020
SKD H92 C9 single 1.092 0.020
SKD C11 C10 single 1.500 0.020
SKD N5 C10 single 1.330 0.020
SKD C10 O10 double 1.220 0.020
SKD H111 C11 single 1.059 0.020
SKD H112 C11 single 1.059 0.020
SKD H113 C11 single 1.059 0.020
SKD HN5 N5 single 1.010 0.020
SKD HO4 O4 single 0.967 0.020
SKD HO8 O8 single 0.967 0.020
SKD HO9 O9 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
SKD O10 C10 C11 123.000 3.000
SKD O10 C10 N5 123.000 3.000
SKD C11 C10 N5 116.500 3.000
SKD C10 C11 H113 109.470 3.000
SKD C10 C11 H112 109.470 3.000
SKD C10 C11 H111 109.470 3.000
SKD H113 C11 H112 109.470 3.000
SKD H113 C11 H111 109.470 3.000
SKD H112 C11 H111 109.470 3.000
SKD C10 N5 HN5 120.000 3.000
SKD C10 N5 C5 121.500 3.000
SKD HN5 N5 C5 118.500 3.000
SKD N5 C5 H5 108.550 3.000
SKD N5 C5 C4 110.000 3.000
SKD N5 C5 C6 110.000 3.000
SKD H5 C5 C4 108.340 3.000
SKD H5 C5 C6 108.340 3.000
SKD C4 C5 C6 111.000 3.000
SKD C5 C4 H4 108.340 3.000
SKD C5 C4 O4 109.470 3.000
SKD C5 C4 C3 111.000 3.000
SKD H4 C4 O4 109.470 3.000
SKD H4 C4 C3 108.340 3.000
SKD O4 C4 C3 109.470 3.000
SKD C4 O4 HO4 109.470 3.000
SKD C4 C3 H32 109.470 3.000
SKD C4 C3 H31 109.470 3.000
SKD C4 C3 C2 111.000 3.000
SKD H32 C3 H31 107.900 3.000
SKD H32 C3 C2 109.470 3.000
SKD H31 C3 C2 109.470 3.000
SKD C5 C6 H6 108.340 3.000
SKD C5 C6 O6 109.470 3.000
SKD C5 C6 C7 111.000 3.000
SKD H6 C6 O6 109.470 3.000
SKD H6 C6 C7 108.340 3.000
SKD O6 C6 C7 109.470 3.000
SKD C6 O6 C2 111.800 3.000
SKD C6 C7 H7 108.340 3.000
SKD C6 C7 C8 111.000 3.000
SKD C6 C7 O7 109.470 3.000
SKD H7 C7 C8 108.340 3.000
SKD H7 C7 O7 109.470 3.000
SKD C8 C7 O7 109.470 3.000
SKD C7 C8 H8 108.340 3.000
SKD C7 C8 O8 109.470 3.000
SKD C7 C8 C9 111.000 3.000
SKD H8 C8 O8 109.470 3.000
SKD H8 C8 C9 108.340 3.000
SKD O8 C8 C9 109.470 3.000
SKD C8 O8 HO8 109.470 3.000
SKD C8 C9 H91 109.470 3.000
SKD C8 C9 H92 109.470 3.000
SKD C8 C9 O9 109.470 3.000
SKD H91 C9 H92 107.900 3.000
SKD H91 C9 O9 109.470 3.000
SKD H92 C9 O9 109.470 3.000
SKD C9 O9 HO9 109.470 3.000
SKD C7 O7 C2 111.800 3.000
SKD O7 C2 C1 109.470 3.000
SKD O7 C2 C3 109.470 3.000
SKD O7 C2 O6 109.500 3.000
SKD C3 C2 O6 109.470 3.000
SKD C1 C2 C3 109.470 3.000
SKD C1 C2 O6 109.470 3.000
SKD C2 C1 O1A 118.500 3.000
SKD C2 C1 O1B 118.500 3.000
SKD O1A C1 O1B 123.000 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
SKD var_1 O10 C10 C11 H111 -0.024 20.000 1
SKD CONST_1 O10 C10 N5 C5 0.000 0.000 0
SKD var_2 C10 N5 C5 C6 150.406 20.000 3
SKD var_3 N5 C5 C4 C3 -60.000 20.000 3
SKD var_4 C5 C4 O4 HO4 179.986 20.000 1
SKD var_5 C5 C4 C3 C2 -60.000 20.000 3
SKD var_6 N5 C5 C6 C7 150.000 20.000 3
SKD var_7 C5 C6 O6 C2 90.000 20.000 1
SKD var_8 C5 C6 C7 O7 -89.869 20.000 3
SKD var_9 C6 C7 C8 C9 177.156 20.000 3
SKD var_10 C7 C8 O8 HO8 -60.035 20.000 1
SKD var_11 C7 C8 C9 O9 179.962 20.000 3
SKD var_12 C8 C9 O9 HO9 179.966 20.000 1
SKD var_13 C6 C7 O7 C2 1.674 20.000 1
SKD var_14 C7 O7 C2 C1 -148.306 20.000 1
SKD var_15 O7 C2 C3 C4 -60.000 20.000 1
SKD var_16 O7 C2 O6 C6 30.000 20.000 1
SKD var_17 O7 C2 C1 O1B 179.053 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
SKD chir_01 C2 C1 C3 O6 negativ
SKD chir_02 C4 C3 C5 O4 negativ
SKD chir_03 C5 C4 C6 N5 positiv
SKD chir_04 C6 C5 C7 O6 positiv
SKD chir_05 C7 C6 C8 O7 negativ
SKD chir_06 C8 C7 C9 O8 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
SKD plan-1 C1 0.020
SKD plan-1 C2 0.020
SKD plan-1 O1A 0.020
SKD plan-1 O1B 0.020
SKD plan-2 C10 0.020
SKD plan-2 C11 0.020
SKD plan-2 N5 0.020
SKD plan-2 O10 0.020
SKD plan-2 HN5 0.020
SKD plan-3 N5 0.020
SKD plan-3 C5 0.020
SKD plan-3 C10 0.020
SKD plan-3 HN5 0.020
# ------------------------------------------------------
|
