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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
7CK 7CK '7-carboxy-5-hydroxy-12,13-dihydro-6H' non-polymer 39 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7CK
#
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
7CK O26 O OC -0.500 0.000 0.000 0.000
7CK C25 C C 0.000 -0.900 -0.522 -0.694
7CK O27 O OC -0.500 -0.907 -0.361 -1.935
7CK C7 C CR5 0.000 -1.902 -1.289 -0.081
7CK C22 C CR56 0.000 -3.213 -0.876 0.184
7CK C23 C CR56 0.000 -3.867 -1.971 0.809
7CK C5 C CR5 0.000 -2.939 -3.002 0.906
7CK O24 O OH1 0.000 -3.173 -4.219 1.447
7CK HO24 H H 0.000 -3.010 -4.329 2.374
7CK N6 N NR15 0.000 -1.771 -2.593 0.378
7CK HN6 H H 0.000 -0.904 -3.164 0.322
7CK C16 C CR56 0.000 -5.269 -1.824 1.204
7CK C15 C CR56 0.000 -6.224 -2.733 1.855
7CK C4 C CR16 0.000 -6.136 -4.044 2.324
7CK H4 H H 0.000 -5.207 -4.593 2.233
7CK C3 C CR16 0.000 -7.235 -4.638 2.903
7CK H3 H H 0.000 -7.169 -5.655 3.268
7CK C2 C CR16 0.000 -8.428 -3.937 3.020
7CK H2 H H 0.000 -9.286 -4.413 3.477
7CK C1 C CR16 0.000 -8.531 -2.643 2.560
7CK H1 H H 0.000 -9.467 -2.107 2.655
7CK C14 C CR56 0.000 -7.431 -2.024 1.972
7CK N13 N NR15 0.000 -7.243 -0.767 1.436
7CK HN13 H H 0.000 -7.970 -0.025 1.389
7CK C17 C CR56 0.000 -5.942 -0.634 0.969
7CK C18 C CR56 0.000 -5.291 0.455 0.347
7CK N12 N NR15 0.000 -5.752 1.716 0.018
7CK HN12 H H 0.000 -6.716 2.061 0.196
7CK C19 C CR56 0.000 -4.749 2.451 -0.582
7CK C11 C CR16 0.000 -4.703 3.748 -1.086
7CK H11 H H 0.000 -5.583 4.378 -1.040
7CK C10 C CR16 0.000 -3.540 4.230 -1.644
7CK H10 H H 0.000 -3.511 5.239 -2.036
7CK C9 C CR16 0.000 -2.404 3.436 -1.707
7CK H9 H H 0.000 -1.495 3.828 -2.147
7CK C8 C CR16 0.000 -2.427 2.150 -1.214
7CK H8 H H 0.000 -1.539 1.532 -1.264
7CK C20 C CR56 0.000 -3.599 1.648 -0.648
7CK C21 C CR56 0.000 -3.960 0.356 -0.043
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
7CK O26 n/a C25 START
7CK C25 O26 C7 .
7CK O27 C25 . .
7CK C7 C25 C22 .
7CK C22 C7 C23 .
7CK C23 C22 C16 .
7CK C5 C23 N6 .
7CK O24 C5 HO24 .
7CK HO24 O24 . .
7CK N6 C5 HN6 .
7CK HN6 N6 . .
7CK C16 C23 C15 .
7CK C15 C16 C4 .
7CK C4 C15 C3 .
7CK H4 C4 . .
7CK C3 C4 C2 .
7CK H3 C3 . .
7CK C2 C3 C1 .
7CK H2 C2 . .
7CK C1 C2 C14 .
7CK H1 C1 . .
7CK C14 C1 N13 .
7CK N13 C14 C17 .
7CK HN13 N13 . .
7CK C17 N13 C18 .
7CK C18 C17 N12 .
7CK N12 C18 C19 .
7CK HN12 N12 . .
7CK C19 N12 C11 .
7CK C11 C19 C10 .
7CK H11 C11 . .
7CK C10 C11 C9 .
7CK H10 C10 . .
7CK C9 C10 C8 .
7CK H9 C9 . .
7CK C8 C9 C20 .
7CK H8 C8 . .
7CK C20 C8 C21 .
7CK C21 C20 . END
7CK C7 N6 . ADD
7CK C22 C21 . ADD
7CK C21 C18 . ADD
7CK C19 C20 . ADD
7CK C16 C17 . ADD
7CK C14 C15 . 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
7CK O27 C25 deloc 1.250 0.020
7CK C25 O26 deloc 1.250 0.020
7CK C7 C25 single 1.490 0.020
7CK C7 N6 single 1.340 0.020
7CK C22 C7 double 1.490 0.020
7CK N6 C5 single 1.340 0.020
7CK HN6 N6 single 1.040 0.020
7CK C22 C21 single 1.490 0.020
7CK C23 C22 single 1.490 0.020
7CK C21 C20 single 1.490 0.020
7CK C21 C18 double 1.490 0.020
7CK C18 C17 single 1.490 0.020
7CK N12 C18 single 1.340 0.020
7CK HN12 N12 single 1.040 0.020
7CK C19 N12 single 1.340 0.020
7CK C19 C20 double 1.490 0.020
7CK C11 C19 single 1.390 0.020
7CK C20 C8 single 1.390 0.020
7CK H8 C8 single 1.083 0.020
7CK C8 C9 double 1.390 0.020
7CK H9 C9 single 1.083 0.020
7CK C9 C10 single 1.390 0.020
7CK H10 C10 single 1.083 0.020
7CK C10 C11 double 1.390 0.020
7CK H11 C11 single 1.083 0.020
7CK O24 C5 single 1.480 0.020
7CK HO24 O24 single 0.967 0.020
7CK C5 C23 double 1.490 0.020
7CK C16 C23 single 1.490 0.020
7CK C16 C17 double 1.490 0.020
7CK C15 C16 single 1.490 0.020
7CK C17 N13 single 1.340 0.020
7CK HN13 N13 single 1.040 0.020
7CK N13 C14 single 1.340 0.020
7CK C14 C1 single 1.390 0.020
7CK C14 C15 double 1.490 0.020
7CK C4 C15 single 1.390 0.020
7CK C3 C4 double 1.390 0.020
7CK H4 C4 single 1.083 0.020
7CK C2 C3 single 1.390 0.020
7CK H3 C3 single 1.083 0.020
7CK C1 C2 double 1.390 0.020
7CK H2 C2 single 1.083 0.020
7CK H1 C1 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
7CK O26 C25 O27 123.000 3.000
7CK O26 C25 C7 120.000 3.000
7CK O27 C25 C7 120.000 3.000
7CK C25 C7 C22 108.000 3.000
7CK C25 C7 N6 126.000 3.000
7CK C22 C7 N6 108.000 3.000
7CK C7 C22 C23 108.000 3.000
7CK C7 C22 C21 108.000 3.000
7CK C23 C22 C21 120.000 3.000
7CK C22 C23 C5 108.000 3.000
7CK C22 C23 C16 120.000 3.000
7CK C5 C23 C16 108.000 3.000
7CK C23 C5 O24 108.000 3.000
7CK C23 C5 N6 108.000 3.000
7CK O24 C5 N6 108.000 3.000
7CK C5 O24 HO24 120.000 3.000
7CK C5 N6 HN6 126.000 3.000
7CK C5 N6 C7 108.000 3.000
7CK HN6 N6 C7 126.000 3.000
7CK C23 C16 C15 120.000 3.000
7CK C23 C16 C17 120.000 3.000
7CK C15 C16 C17 120.000 3.000
7CK C16 C15 C4 120.000 3.000
7CK C16 C15 C14 120.000 3.000
7CK C4 C15 C14 120.000 3.000
7CK C15 C4 H4 120.000 3.000
7CK C15 C4 C3 120.000 3.000
7CK H4 C4 C3 120.000 3.000
7CK C4 C3 H3 120.000 3.000
7CK C4 C3 C2 120.000 3.000
7CK H3 C3 C2 120.000 3.000
7CK C3 C2 H2 120.000 3.000
7CK C3 C2 C1 120.000 3.000
7CK H2 C2 C1 120.000 3.000
7CK C2 C1 H1 120.000 3.000
7CK C2 C1 C14 120.000 3.000
7CK H1 C1 C14 120.000 3.000
7CK C1 C14 N13 132.000 3.000
7CK C1 C14 C15 120.000 3.000
7CK N13 C14 C15 108.000 3.000
7CK C14 N13 HN13 126.000 3.000
7CK C14 N13 C17 108.000 3.000
7CK HN13 N13 C17 126.000 3.000
7CK N13 C17 C18 108.000 3.000
7CK N13 C17 C16 108.000 3.000
7CK C18 C17 C16 120.000 3.000
7CK C17 C18 N12 108.000 3.000
7CK C17 C18 C21 120.000 3.000
7CK N12 C18 C21 108.000 3.000
7CK C18 N12 HN12 126.000 3.000
7CK C18 N12 C19 108.000 3.000
7CK HN12 N12 C19 126.000 3.000
7CK N12 C19 C11 132.000 3.000
7CK N12 C19 C20 108.000 3.000
7CK C11 C19 C20 120.000 3.000
7CK C19 C11 H11 120.000 3.000
7CK C19 C11 C10 120.000 3.000
7CK H11 C11 C10 120.000 3.000
7CK C11 C10 H10 120.000 3.000
7CK C11 C10 C9 120.000 3.000
7CK H10 C10 C9 120.000 3.000
7CK C10 C9 H9 120.000 3.000
7CK C10 C9 C8 120.000 3.000
7CK H9 C9 C8 120.000 3.000
7CK C9 C8 H8 120.000 3.000
7CK C9 C8 C20 120.000 3.000
7CK H8 C8 C20 120.000 3.000
7CK C8 C20 C21 120.000 3.000
7CK C8 C20 C19 120.000 3.000
7CK C21 C20 C19 120.000 3.000
7CK C20 C21 C22 120.000 3.000
7CK C20 C21 C18 120.000 3.000
7CK C22 C21 C18 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
7CK var_1 O26 C25 C7 C22 102.413 20.000 1
7CK CONST_1 C25 C7 N6 C5 180.000 0.000 0
7CK CONST_2 C25 C7 C22 C23 180.000 0.000 0
7CK CONST_3 C7 C22 C21 C20 0.000 0.000 0
7CK CONST_4 C7 C22 C23 C16 180.000 0.000 0
7CK CONST_5 C22 C23 C5 N6 0.000 0.000 0
7CK var_2 C23 C5 O24 HO24 -89.815 20.000 1
7CK CONST_6 C23 C5 N6 C7 0.000 0.000 0
7CK CONST_7 C22 C23 C16 C15 180.000 0.000 0
7CK CONST_8 C23 C16 C17 N13 180.000 0.000 0
7CK CONST_9 C23 C16 C15 C4 0.000 0.000 0
7CK CONST_10 C16 C15 C4 C3 180.000 0.000 0
7CK CONST_11 C15 C4 C3 C2 0.000 0.000 0
7CK CONST_12 C4 C3 C2 C1 0.000 0.000 0
7CK CONST_13 C3 C2 C1 C14 0.000 0.000 0
7CK CONST_14 C2 C1 C14 N13 180.000 0.000 0
7CK CONST_15 C1 C14 C15 C16 180.000 0.000 0
7CK CONST_16 C1 C14 N13 C17 180.000 0.000 0
7CK CONST_17 C14 N13 C17 C18 180.000 0.000 0
7CK CONST_18 N13 C17 C18 N12 0.000 0.000 0
7CK CONST_19 C17 C18 N12 C19 180.000 0.000 0
7CK CONST_20 C18 N12 C19 C11 180.000 0.000 0
7CK CONST_21 N12 C19 C20 C8 180.000 0.000 0
7CK CONST_22 N12 C19 C11 C10 180.000 0.000 0
7CK CONST_23 C19 C11 C10 C9 0.000 0.000 0
7CK CONST_24 C11 C10 C9 C8 0.000 0.000 0
7CK CONST_25 C10 C9 C8 C20 0.000 0.000 0
7CK CONST_26 C9 C8 C20 C21 180.000 0.000 0
7CK CONST_27 C8 C20 C21 C22 0.000 0.000 0
7CK CONST_28 C20 C21 C18 C17 180.000 0.000 0
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
7CK plan-1 C25 0.020
7CK plan-1 O27 0.020
7CK plan-1 O26 0.020
7CK plan-1 C7 0.020
7CK plan-2 C7 0.020
7CK plan-2 C25 0.020
7CK plan-2 N6 0.020
7CK plan-2 C22 0.020
7CK plan-2 C5 0.020
7CK plan-2 HN6 0.020
7CK plan-2 C21 0.020
7CK plan-2 C23 0.020
7CK plan-2 C18 0.020
7CK plan-2 C20 0.020
7CK plan-2 N12 0.020
7CK plan-2 C17 0.020
7CK plan-2 C19 0.020
7CK plan-2 HN12 0.020
7CK plan-2 C11 0.020
7CK plan-2 C8 0.020
7CK plan-2 C9 0.020
7CK plan-2 C10 0.020
7CK plan-2 H8 0.020
7CK plan-2 H9 0.020
7CK plan-2 H10 0.020
7CK plan-2 H11 0.020
7CK plan-2 O24 0.020
7CK plan-2 C16 0.020
7CK plan-2 C15 0.020
7CK plan-2 N13 0.020
7CK plan-2 C14 0.020
7CK plan-2 HN13 0.020
7CK plan-2 C1 0.020
7CK plan-2 C4 0.020
7CK plan-2 C3 0.020
7CK plan-2 C2 0.020
7CK plan-2 H4 0.020
7CK plan-2 H3 0.020
7CK plan-2 H2 0.020
7CK plan-2 H1 0.020
# ------------------------------------------------------
|
