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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
SK2 SK2 '"(3R)-METHYLCARBAMOYL-7-SULFOAMINO-3' non-polymer 50 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SK2
#
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
SK2 O3 O O 0.000 0.000 0.000 0.000
SK2 C7 C C 0.000 0.000 0.000 0.000
SK2 O2 O O2 0.000 0.000 0.000 0.000
SK2 C8 C CH2 0.000 0.000 0.000 0.000
SK2 H81 H H 0.000 0.000 0.000 0.000
SK2 H82 H H 0.000 0.000 0.000 0.000
SK2 C11 C CR6 0.000 0.000 0.000 0.000
SK2 C18 C CR16 0.000 0.000 0.000 0.000
SK2 H18 H H 0.000 0.000 0.000 0.000
SK2 C10 C CR16 0.000 0.000 0.000 0.000
SK2 H10 H H 0.000 0.000 0.000 0.000
SK2 C17 C CR16 0.000 0.000 0.000 0.000
SK2 H17 H H 0.000 0.000 0.000 0.000
SK2 C9 C CR16 0.000 0.000 0.000 0.000
SK2 H9 H H 0.000 0.000 0.000 0.000
SK2 C19 C CR16 0.000 0.000 0.000 0.000
SK2 H19 H H 0.000 0.000 0.000 0.000
SK2 N2 N N 0.000 0.000 0.000 0.000
SK2 C12 C CH2 0.000 0.000 0.000 0.000
SK2 H122 H H 0.000 0.000 0.000 0.000
SK2 H121 H H 0.000 0.000 0.000 0.000
SK2 C4 C CH1 0.000 0.000 0.000 0.000
SK2 H4 H H 0.000 0.000 0.000 0.000
SK2 C5 C C 0.000 0.000 0.000 0.000
SK2 N1 N NH1 0.000 0.000 0.000 0.000
SK2 HN1 H H 0.000 0.000 0.000 0.000
SK2 C6 C CH3 0.000 0.000 0.000 0.000
SK2 H63 H H 0.000 0.000 0.000 0.000
SK2 H62 H H 0.000 0.000 0.000 0.000
SK2 H61 H H 0.000 0.000 0.000 0.000
SK2 O1 O O 0.000 0.000 0.000 0.000
SK2 C3 C CH2 0.000 0.000 0.000 0.000
SK2 H31 H H 0.000 0.000 0.000 0.000
SK2 H32 H H 0.000 0.000 0.000 0.000
SK2 C2 C CR6 0.000 0.000 0.000 0.000
SK2 C1 C CR16 0.000 0.000 0.000 0.000
SK2 H1 H H 0.000 0.000 0.000 0.000
SK2 C16 C CR16 0.000 0.000 0.000 0.000
SK2 H16 H H 0.000 0.000 0.000 0.000
SK2 C13 C CR6 0.000 0.000 0.000 0.000
SK2 C14 C CR16 0.000 0.000 0.000 0.000
SK2 H14 H H 0.000 0.000 0.000 0.000
SK2 C15 C CR6 0.000 0.000 0.000 0.000
SK2 N3 N NH1 0.000 0.000 0.000 0.000
SK2 HN3 H H 0.000 0.000 0.000 0.000
SK2 S1 S ST 0.000 0.000 0.000 0.000
SK2 O4 O OS 0.000 0.000 0.000 0.000
SK2 O5 O OS 0.000 0.000 0.000 0.000
SK2 O6 O OH1 0.000 0.000 0.000 0.000
SK2 HO6 H H 0.000 0.000 0.000 0.000
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
SK2 O3 n/a C7 START
SK2 C7 O3 N2 .
SK2 O2 C7 C8 .
SK2 C8 O2 C11 .
SK2 H81 C8 . .
SK2 H82 C8 . .
SK2 C11 C8 C18 .
SK2 C18 C11 C10 .
SK2 H18 C18 . .
SK2 C10 C18 C17 .
SK2 H10 C10 . .
SK2 C17 C10 C9 .
SK2 H17 C17 . .
SK2 C9 C17 C19 .
SK2 H9 C9 . .
SK2 C19 C9 H19 .
SK2 H19 C19 . .
SK2 N2 C7 C4 .
SK2 C12 N2 H121 .
SK2 H122 C12 . .
SK2 H121 C12 . .
SK2 C4 N2 C3 .
SK2 H4 C4 . .
SK2 C5 C4 O1 .
SK2 N1 C5 C6 .
SK2 HN1 N1 . .
SK2 C6 N1 H61 .
SK2 H63 C6 . .
SK2 H62 C6 . .
SK2 H61 C6 . .
SK2 O1 C5 . .
SK2 C3 C4 C2 .
SK2 H31 C3 . .
SK2 H32 C3 . .
SK2 C2 C3 C13 .
SK2 C1 C2 C16 .
SK2 H1 C1 . .
SK2 C16 C1 H16 .
SK2 H16 C16 . .
SK2 C13 C2 C14 .
SK2 C14 C13 C15 .
SK2 H14 C14 . .
SK2 C15 C14 N3 .
SK2 N3 C15 S1 .
SK2 HN3 N3 . .
SK2 S1 N3 O6 .
SK2 O4 S1 . .
SK2 O5 S1 . .
SK2 O6 S1 HO6 .
SK2 HO6 O6 . END
SK2 C15 C16 . ADD
SK2 C13 C12 . ADD
SK2 C11 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
SK2 O6 S1 single 1.635 0.020
SK2 HO6 O6 single 0.967 0.020
SK2 O4 S1 double 1.436 0.020
SK2 O5 S1 double 1.436 0.020
SK2 S1 N3 single 1.600 0.020
SK2 N3 C15 single 1.350 0.020
SK2 HN3 N3 single 1.010 0.020
SK2 C15 C16 single 1.390 0.020
SK2 C15 C14 double 1.390 0.020
SK2 C16 C1 double 1.390 0.020
SK2 H16 C16 single 1.083 0.020
SK2 C14 C13 single 1.390 0.020
SK2 H14 C14 single 1.083 0.020
SK2 C13 C12 single 1.511 0.020
SK2 C13 C2 double 1.487 0.020
SK2 C12 N2 single 1.455 0.020
SK2 H121 C12 single 1.092 0.020
SK2 H122 C12 single 1.092 0.020
SK2 C4 N2 single 1.455 0.020
SK2 N2 C7 single 1.330 0.020
SK2 C5 C4 single 1.500 0.020
SK2 C3 C4 single 1.524 0.020
SK2 H4 C4 single 1.099 0.020
SK2 O1 C5 double 1.220 0.020
SK2 N1 C5 single 1.330 0.020
SK2 C6 N1 single 1.450 0.020
SK2 HN1 N1 single 1.010 0.020
SK2 H61 C6 single 1.059 0.020
SK2 H62 C6 single 1.059 0.020
SK2 H63 C6 single 1.059 0.020
SK2 C2 C3 single 1.511 0.020
SK2 H31 C3 single 1.092 0.020
SK2 H32 C3 single 1.092 0.020
SK2 C1 C2 single 1.390 0.020
SK2 H1 C1 single 1.083 0.020
SK2 C7 O3 double 1.220 0.020
SK2 O2 C7 single 1.454 0.020
SK2 C8 O2 single 1.426 0.020
SK2 C11 C8 single 1.511 0.020
SK2 H81 C8 single 1.092 0.020
SK2 H82 C8 single 1.092 0.020
SK2 C11 C19 single 1.390 0.020
SK2 C18 C11 double 1.390 0.020
SK2 C19 C9 double 1.390 0.020
SK2 H19 C19 single 1.083 0.020
SK2 C9 C17 single 1.390 0.020
SK2 H9 C9 single 1.083 0.020
SK2 C10 C18 single 1.390 0.020
SK2 H18 C18 single 1.083 0.020
SK2 C17 C10 double 1.390 0.020
SK2 H10 C10 single 1.083 0.020
SK2 H17 C17 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
SK2 O3 C7 O2 119.000 3.000
SK2 O3 C7 N2 123.000 3.000
SK2 O2 C7 N2 120.000 3.000
SK2 C7 O2 C8 120.000 3.000
SK2 O2 C8 H81 109.470 3.000
SK2 O2 C8 H82 109.470 3.000
SK2 O2 C8 C11 109.470 3.000
SK2 H81 C8 H82 107.900 3.000
SK2 H81 C8 C11 109.470 3.000
SK2 H82 C8 C11 109.470 3.000
SK2 C8 C11 C18 120.000 3.000
SK2 C8 C11 C19 120.000 3.000
SK2 C18 C11 C19 120.000 3.000
SK2 C11 C18 H18 120.000 3.000
SK2 C11 C18 C10 120.000 3.000
SK2 H18 C18 C10 120.000 3.000
SK2 C18 C10 H10 120.000 3.000
SK2 C18 C10 C17 120.000 3.000
SK2 H10 C10 C17 120.000 3.000
SK2 C10 C17 H17 120.000 3.000
SK2 C10 C17 C9 120.000 3.000
SK2 H17 C17 C9 120.000 3.000
SK2 C17 C9 H9 120.000 3.000
SK2 C17 C9 C19 120.000 3.000
SK2 H9 C9 C19 120.000 3.000
SK2 C9 C19 H19 120.000 3.000
SK2 C9 C19 C11 120.000 3.000
SK2 H19 C19 C11 120.000 3.000
SK2 C7 N2 C12 127.000 3.000
SK2 C7 N2 C4 121.000 3.000
SK2 C12 N2 C4 112.000 3.000
SK2 N2 C12 H122 109.470 3.000
SK2 N2 C12 H121 109.470 3.000
SK2 N2 C12 C13 109.470 3.000
SK2 H122 C12 H121 107.900 3.000
SK2 H122 C12 C13 109.470 3.000
SK2 H121 C12 C13 109.470 3.000
SK2 N2 C4 H4 109.470 3.000
SK2 N2 C4 C5 111.600 3.000
SK2 N2 C4 C3 105.000 3.000
SK2 H4 C4 C5 108.810 3.000
SK2 H4 C4 C3 108.340 3.000
SK2 C5 C4 C3 109.470 3.000
SK2 C4 C5 N1 116.500 3.000
SK2 C4 C5 O1 120.500 3.000
SK2 N1 C5 O1 123.000 3.000
SK2 C5 N1 HN1 120.000 3.000
SK2 C5 N1 C6 121.500 3.000
SK2 HN1 N1 C6 118.500 3.000
SK2 N1 C6 H63 109.470 3.000
SK2 N1 C6 H62 109.470 3.000
SK2 N1 C6 H61 109.470 3.000
SK2 H63 C6 H62 109.470 3.000
SK2 H63 C6 H61 109.470 3.000
SK2 H62 C6 H61 109.470 3.000
SK2 C4 C3 H31 109.470 3.000
SK2 C4 C3 H32 109.470 3.000
SK2 C4 C3 C2 109.470 3.000
SK2 H31 C3 H32 107.900 3.000
SK2 H31 C3 C2 109.470 3.000
SK2 H32 C3 C2 109.470 3.000
SK2 C3 C2 C1 120.000 3.000
SK2 C3 C2 C13 120.000 3.000
SK2 C1 C2 C13 120.000 3.000
SK2 C2 C1 H1 120.000 3.000
SK2 C2 C1 C16 120.000 3.000
SK2 H1 C1 C16 120.000 3.000
SK2 C1 C16 H16 120.000 3.000
SK2 C1 C16 C15 120.000 3.000
SK2 H16 C16 C15 120.000 3.000
SK2 C2 C13 C14 120.000 3.000
SK2 C2 C13 C12 120.000 3.000
SK2 C14 C13 C12 120.000 3.000
SK2 C13 C14 H14 120.000 3.000
SK2 C13 C14 C15 120.000 3.000
SK2 H14 C14 C15 120.000 3.000
SK2 C14 C15 N3 120.000 3.000
SK2 C14 C15 C16 120.000 3.000
SK2 N3 C15 C16 120.000 3.000
SK2 C15 N3 HN3 120.000 3.000
SK2 C15 N3 S1 120.000 3.000
SK2 HN3 N3 S1 120.000 3.000
SK2 N3 S1 O4 109.500 3.000
SK2 N3 S1 O5 109.500 3.000
SK2 N3 S1 O6 109.500 3.000
SK2 O4 S1 O5 109.500 3.000
SK2 O4 S1 O6 109.500 3.000
SK2 O5 S1 O6 109.500 3.000
SK2 S1 O6 HO6 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
SK2 var_1 O3 C7 O2 C8 0.000 20.000 1
SK2 var_2 C7 O2 C8 C11 0.000 20.000 1
SK2 var_3 O2 C8 C11 C18 0.000 20.000 2
SK2 CONST_1 C8 C11 C19 C9 0.000 0.000 0
SK2 CONST_2 C8 C11 C18 C10 0.000 0.000 0
SK2 CONST_3 C11 C18 C10 C17 0.000 0.000 0
SK2 CONST_4 C18 C10 C17 C9 0.000 0.000 0
SK2 CONST_5 C10 C17 C9 C19 0.000 0.000 0
SK2 CONST_6 C17 C9 C19 C11 0.000 0.000 0
SK2 CONST_7 O3 C7 N2 C4 0.000 0.000 0
SK2 var_4 C7 N2 C12 C13 0.000 20.000 1
SK2 var_5 C7 N2 C4 C3 0.000 20.000 3
SK2 var_6 N2 C4 C5 O1 0.000 20.000 3
SK2 CONST_8 C4 C5 N1 C6 0.000 0.000 0
SK2 var_7 C5 N1 C6 H61 0.000 20.000 1
SK2 var_8 N2 C4 C3 C2 0.000 20.000 3
SK2 var_9 C4 C3 C2 C13 0.000 20.000 2
SK2 CONST_9 C3 C2 C1 C16 0.000 0.000 0
SK2 CONST_10 C2 C1 C16 C15 0.000 0.000 0
SK2 CONST_11 C3 C2 C13 C14 0.000 0.000 0
SK2 var_10 C2 C13 C12 N2 0.000 20.000 2
SK2 CONST_12 C2 C13 C14 C15 0.000 0.000 0
SK2 CONST_13 C13 C14 C15 N3 0.000 0.000 0
SK2 CONST_14 C14 C15 C16 C1 0.000 0.000 0
SK2 var_11 C14 C15 N3 S1 0.000 20.000 1
SK2 var_12 C15 N3 S1 O6 0.000 20.000 1
SK2 var_13 N3 S1 O6 HO6 0.000 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
SK2 chir_01 S1 O6 O4 O5 positiv
SK2 chir_02 C4 N2 C5 C3 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
SK2 plan-1 N3 0.020
SK2 plan-1 S1 0.020
SK2 plan-1 C15 0.020
SK2 plan-1 HN3 0.020
SK2 plan-2 C15 0.020
SK2 plan-2 N3 0.020
SK2 plan-2 C16 0.020
SK2 plan-2 C14 0.020
SK2 plan-2 C13 0.020
SK2 plan-2 C2 0.020
SK2 plan-2 C1 0.020
SK2 plan-2 H16 0.020
SK2 plan-2 H14 0.020
SK2 plan-2 C12 0.020
SK2 plan-2 C3 0.020
SK2 plan-2 H1 0.020
SK2 plan-2 HN3 0.020
SK2 plan-3 N2 0.020
SK2 plan-3 C12 0.020
SK2 plan-3 C4 0.020
SK2 plan-3 C7 0.020
SK2 plan-4 C5 0.020
SK2 plan-4 C4 0.020
SK2 plan-4 O1 0.020
SK2 plan-4 N1 0.020
SK2 plan-4 HN1 0.020
SK2 plan-5 N1 0.020
SK2 plan-5 C5 0.020
SK2 plan-5 C6 0.020
SK2 plan-5 HN1 0.020
SK2 plan-6 C7 0.020
SK2 plan-6 N2 0.020
SK2 plan-6 O3 0.020
SK2 plan-6 O2 0.020
SK2 plan-7 C11 0.020
SK2 plan-7 C8 0.020
SK2 plan-7 C19 0.020
SK2 plan-7 C18 0.020
SK2 plan-7 C9 0.020
SK2 plan-7 C10 0.020
SK2 plan-7 C17 0.020
SK2 plan-7 H19 0.020
SK2 plan-7 H9 0.020
SK2 plan-7 H18 0.020
SK2 plan-7 H10 0.020
SK2 plan-7 H17 0.020
# ------------------------------------------------------
|
