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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
2SK 2SK '(1R,2R,3R,4S,5R)-4-(BENZYLAMINO)-5-(' non-polymer 37 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2SK
#
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
2SK O2 O OH1 0.000 0.000 0.000 0.000
2SK HO2 H H 0.000 0.754 -0.382 0.469
2SK C2 C CH1 0.000 -1.071 0.219 0.920
2SK H2 H H 0.000 -0.743 0.889 1.727
2SK C3 C CH1 0.000 -1.546 -1.125 1.510
2SK H3 H H 0.000 -1.864 -0.995 2.554
2SK O3 O OH1 0.000 -0.509 -2.104 1.421
2SK HO3 H H 0.000 0.256 -1.810 1.934
2SK C4 C CH1 0.000 -2.751 -1.525 0.621
2SK H4 H H 0.000 -3.423 -2.206 1.161
2SK O4 O OH1 0.000 -2.305 -2.116 -0.600
2SK HO4 H H 0.000 -1.805 -2.920 -0.404
2SK C1 C CH1 0.000 -2.279 0.830 0.186
2SK H1 H H 0.000 -2.046 0.960 -0.880
2SK S6 S S2 0.000 -2.713 2.427 0.927
2SK C7 C CH3 0.000 -1.250 3.395 0.466
2SK H73 H H 0.000 -0.376 2.955 0.880
2SK H72 H H 0.000 -1.152 3.426 -0.591
2SK H71 H H 0.000 -1.341 4.389 0.832
2SK C5 C CH1 0.000 -3.446 -0.166 0.355
2SK H5 H H 0.000 -4.073 0.119 1.211
2SK N5 N NH1 0.000 -4.252 -0.232 -0.871
2SK HN5 H H 0.000 -3.957 0.031 -1.801
2SK C8 C CH2 0.000 -5.569 -0.754 -0.484
2SK H81 H H 0.000 -6.026 -0.082 0.245
2SK H82 H H 0.000 -5.451 -1.745 -0.041
2SK C9 C CR6 0.000 -6.450 -0.849 -1.703
2SK C10 C CR16 0.000 -7.245 0.223 -2.065
2SK H10 H H 0.000 -7.236 1.128 -1.471
2SK C11 C CR16 0.000 -8.050 0.138 -3.185
2SK H11 H H 0.000 -8.667 0.980 -3.473
2SK C12 C CR16 0.000 -8.068 -1.020 -3.939
2SK H12 H H 0.000 -8.700 -1.087 -4.815
2SK C13 C CR16 0.000 -7.278 -2.094 -3.573
2SK H13 H H 0.000 -7.292 -3.003 -4.161
2SK C14 C CR16 0.000 -6.469 -2.008 -2.455
2SK H14 H H 0.000 -5.850 -2.849 -2.168
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
2SK O2 n/a C2 START
2SK HO2 O2 . .
2SK C2 O2 C1 .
2SK H2 C2 . .
2SK C3 C2 C4 .
2SK H3 C3 . .
2SK O3 C3 HO3 .
2SK HO3 O3 . .
2SK C4 C3 O4 .
2SK H4 C4 . .
2SK O4 C4 HO4 .
2SK HO4 O4 . .
2SK C1 C2 C5 .
2SK H1 C1 . .
2SK S6 C1 C7 .
2SK C7 S6 H71 .
2SK H73 C7 . .
2SK H72 C7 . .
2SK H71 C7 . .
2SK C5 C1 N5 .
2SK H5 C5 . .
2SK N5 C5 C8 .
2SK HN5 N5 . .
2SK C8 N5 C9 .
2SK H81 C8 . .
2SK H82 C8 . .
2SK C9 C8 C10 .
2SK C10 C9 C11 .
2SK H10 C10 . .
2SK C11 C10 C12 .
2SK H11 C11 . .
2SK C12 C11 C13 .
2SK H12 C12 . .
2SK C13 C12 C14 .
2SK H13 C13 . .
2SK C14 C13 H14 .
2SK H14 C14 . END
2SK C5 C4 . ADD
2SK C9 C14 . 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
2SK N5 C5 single 1.450 0.020
2SK C5 C4 single 1.524 0.020
2SK C5 C1 single 1.524 0.020
2SK H5 C5 single 1.099 0.020
2SK C8 N5 single 1.450 0.020
2SK HN5 N5 single 1.010 0.020
2SK O4 C4 single 1.432 0.020
2SK C4 C3 single 1.524 0.020
2SK H4 C4 single 1.099 0.020
2SK HO4 O4 single 0.967 0.020
2SK O3 C3 single 1.432 0.020
2SK C3 C2 single 1.524 0.020
2SK H3 C3 single 1.099 0.020
2SK HO3 O3 single 0.967 0.020
2SK C2 O2 single 1.432 0.020
2SK C1 C2 single 1.524 0.020
2SK H2 C2 single 1.099 0.020
2SK HO2 O2 single 0.967 0.020
2SK S6 C1 single 1.765 0.020
2SK H1 C1 single 1.099 0.020
2SK C7 S6 single 1.762 0.020
2SK H71 C7 single 1.059 0.020
2SK H72 C7 single 1.059 0.020
2SK H73 C7 single 1.059 0.020
2SK C9 C8 single 1.511 0.020
2SK H81 C8 single 1.092 0.020
2SK H82 C8 single 1.092 0.020
2SK C9 C14 double 1.390 0.020
2SK C10 C9 single 1.390 0.020
2SK C14 C13 single 1.390 0.020
2SK H14 C14 single 1.083 0.020
2SK C13 C12 double 1.390 0.020
2SK H13 C13 single 1.083 0.020
2SK C11 C10 double 1.390 0.020
2SK H10 C10 single 1.083 0.020
2SK C12 C11 single 1.390 0.020
2SK H11 C11 single 1.083 0.020
2SK H12 C12 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
2SK HO2 O2 C2 109.470 3.000
2SK O2 C2 H2 109.470 3.000
2SK O2 C2 C3 109.470 3.000
2SK O2 C2 C1 109.470 3.000
2SK H2 C2 C3 108.340 3.000
2SK H2 C2 C1 108.340 3.000
2SK C3 C2 C1 111.000 3.000
2SK C2 C3 H3 108.340 3.000
2SK C2 C3 O3 109.470 3.000
2SK C2 C3 C4 111.000 3.000
2SK H3 C3 O3 109.470 3.000
2SK H3 C3 C4 108.340 3.000
2SK O3 C3 C4 109.470 3.000
2SK C3 O3 HO3 109.470 3.000
2SK C3 C4 H4 108.340 3.000
2SK C3 C4 O4 109.470 3.000
2SK C3 C4 C5 111.000 3.000
2SK H4 C4 O4 109.470 3.000
2SK H4 C4 C5 108.340 3.000
2SK O4 C4 C5 109.470 3.000
2SK C4 O4 HO4 109.470 3.000
2SK C2 C1 H1 108.340 3.000
2SK C2 C1 S6 109.500 3.000
2SK C2 C1 C5 111.000 3.000
2SK H1 C1 S6 109.500 3.000
2SK H1 C1 C5 108.340 3.000
2SK S6 C1 C5 109.500 3.000
2SK C1 S6 C7 99.987 3.000
2SK S6 C7 H73 109.500 3.000
2SK S6 C7 H72 109.500 3.000
2SK S6 C7 H71 109.500 3.000
2SK H73 C7 H72 109.470 3.000
2SK H73 C7 H71 109.470 3.000
2SK H72 C7 H71 109.470 3.000
2SK C1 C5 H5 108.340 3.000
2SK C1 C5 N5 110.000 3.000
2SK C1 C5 C4 111.000 3.000
2SK H5 C5 N5 108.550 3.000
2SK H5 C5 C4 108.340 3.000
2SK N5 C5 C4 110.000 3.000
2SK C5 N5 HN5 118.500 3.000
2SK C5 N5 C8 120.000 3.000
2SK HN5 N5 C8 118.500 3.000
2SK N5 C8 H81 109.470 3.000
2SK N5 C8 H82 109.470 3.000
2SK N5 C8 C9 109.500 3.000
2SK H81 C8 H82 107.900 3.000
2SK H81 C8 C9 109.470 3.000
2SK H82 C8 C9 109.470 3.000
2SK C8 C9 C10 120.000 3.000
2SK C8 C9 C14 120.000 3.000
2SK C10 C9 C14 120.000 3.000
2SK C9 C10 H10 120.000 3.000
2SK C9 C10 C11 120.000 3.000
2SK H10 C10 C11 120.000 3.000
2SK C10 C11 H11 120.000 3.000
2SK C10 C11 C12 120.000 3.000
2SK H11 C11 C12 120.000 3.000
2SK C11 C12 H12 120.000 3.000
2SK C11 C12 C13 120.000 3.000
2SK H12 C12 C13 120.000 3.000
2SK C12 C13 H13 120.000 3.000
2SK C12 C13 C14 120.000 3.000
2SK H13 C13 C14 120.000 3.000
2SK C13 C14 H14 120.000 3.000
2SK C13 C14 C9 120.000 3.000
2SK H14 C14 C9 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
2SK var_1 HO2 O2 C2 C1 179.901 20.000 1
2SK var_2 O2 C2 C3 C4 -90.000 20.000 3
2SK var_3 C2 C3 O3 HO3 61.463 20.000 1
2SK var_4 C2 C3 C4 O4 90.000 20.000 3
2SK var_5 C3 C4 O4 HO4 61.446 20.000 1
2SK var_6 O2 C2 C1 C5 120.000 20.000 3
2SK var_7 C2 C1 S6 C7 67.161 20.000 1
2SK var_8 C1 S6 C7 H71 179.982 20.000 1
2SK var_9 C2 C1 C5 N5 -150.000 20.000 3
2SK var_10 C1 C5 C4 C3 30.000 20.000 3
2SK var_11 C1 C5 N5 C8 -158.665 20.000 3
2SK var_12 C5 N5 C8 C9 -179.957 20.000 3
2SK var_13 N5 C8 C9 C10 -90.326 20.000 2
2SK CONST_1 C8 C9 C14 C13 180.000 0.000 0
2SK CONST_2 C8 C9 C10 C11 180.000 0.000 0
2SK CONST_3 C9 C10 C11 C12 0.000 0.000 0
2SK CONST_4 C10 C11 C12 C13 0.000 0.000 0
2SK CONST_5 C11 C12 C13 C14 0.000 0.000 0
2SK CONST_6 C12 C13 C14 C9 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
2SK chir_01 C5 N5 C4 C1 negativ
2SK chir_02 C4 C5 O4 C3 negativ
2SK chir_03 C3 C4 O3 C2 negativ
2SK chir_04 C2 C3 O2 C1 negativ
2SK chir_05 C1 C5 C2 S6 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
2SK plan-1 N5 0.020
2SK plan-1 C5 0.020
2SK plan-1 C8 0.020
2SK plan-1 HN5 0.020
2SK plan-2 C9 0.020
2SK plan-2 C8 0.020
2SK plan-2 C14 0.020
2SK plan-2 C10 0.020
2SK plan-2 C13 0.020
2SK plan-2 C11 0.020
2SK plan-2 C12 0.020
2SK plan-2 H14 0.020
2SK plan-2 H13 0.020
2SK plan-2 H10 0.020
2SK plan-2 H11 0.020
2SK plan-2 H12 0.020
# ------------------------------------------------------
|
