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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
T4P T4P '"3-{2,6,8-TRIOXO-9-[(2R,3R,4R)-2,3,4' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_T4P
#
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
T4P O2 O O 0.000 0.000 0.000 0.000
T4P C2 C CR6 0.000 -1.177 -0.120 -0.282
T4P N3 N NR16 0.000 -1.519 -0.650 -1.469
T4P H3 H H 0.000 -0.777 -0.955 -2.131
T4P C4 C CR6 0.000 -2.818 -0.792 -1.808
T4P O4 O O 0.000 -3.123 -1.274 -2.885
T4P N1 N NR16 0.000 -2.111 0.281 0.601
T4P H1 H H 0.000 -1.821 0.688 1.512
T4P C8 C CR56 0.000 -3.449 0.153 0.300
T4P N7 N NR5 0.000 -4.597 0.456 0.985
T4P C10 C CH2 0.000 -4.659 1.050 2.324
T4P H101 H H 0.000 -5.563 1.657 2.410
T4P H102 H H 0.000 -3.782 1.680 2.483
T4P C11 C CH1 0.000 -4.688 -0.062 3.374
T4P H11 H H 0.000 -5.571 -0.696 3.213
T4P C12 C CH1 0.000 -4.754 0.558 4.771
T4P H12 H H 0.000 -3.871 1.192 4.933
T4P C13 C CH1 0.000 -4.782 -0.553 5.822
T4P H13 H H 0.000 -3.872 -1.162 5.735
T4P C14 C CH2 0.000 -4.849 0.066 7.219
T4P H141 H H 0.000 -5.753 0.673 7.305
T4P H142 H H 0.000 -3.972 0.697 7.379
T4P O26 O OH1 0.000 -4.875 -0.971 8.200
T4P H26 H H 0.000 -4.917 -0.579 9.082
T4P O23 O OH1 0.000 -5.930 -1.378 5.612
T4P H23 H H 0.000 -6.731 -0.841 5.688
T4P O21 O OH1 0.000 -5.937 1.351 4.885
T4P H21 H H 0.000 -6.713 0.793 4.743
T4P O19 O OH1 0.000 -3.505 -0.854 3.261
T4P H19 H H 0.000 -2.729 -0.295 3.403
T4P C6 C CR5 0.000 -5.657 0.124 0.224
T4P O6 O O 0.000 -6.824 0.269 0.536
T4P C9 C CR56 0.000 -3.816 -0.384 -0.901
T4P N5 N NR5 0.000 -5.214 -0.394 -0.938
T4P C15 C CH2 0.000 -6.047 -0.877 -2.042
T4P H151 H H 0.000 -6.989 -1.261 -1.645
T4P H152 H H 0.000 -5.522 -1.678 -2.568
T4P C16 C CH2 0.000 -6.329 0.271 -3.010
T4P H161 H H 0.000 -5.386 0.653 -3.405
T4P H162 H H 0.000 -6.851 1.072 -2.481
T4P C17 C CH2 0.000 -7.200 -0.233 -4.162
T4P H171 H H 0.000 -8.142 -0.615 -3.764
T4P H172 H H 0.000 -6.677 -1.034 -4.688
T4P O27 O O2 0.000 -7.463 0.841 -5.067
T4P P P P 0.000 -8.378 0.241 -6.248
T4P O33 O OP -0.666 -7.634 -0.877 -6.945
T4P O31 O OP -0.666 -8.696 1.334 -7.245
T4P O32 O OP -0.666 -9.666 -0.298 -5.665
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
T4P O2 n/a C2 START
T4P C2 O2 N1 .
T4P N3 C2 C4 .
T4P H3 N3 . .
T4P C4 N3 O4 .
T4P O4 C4 . .
T4P N1 C2 C8 .
T4P H1 N1 . .
T4P C8 N1 C9 .
T4P N7 C8 C6 .
T4P C10 N7 C11 .
T4P H101 C10 . .
T4P H102 C10 . .
T4P C11 C10 O19 .
T4P H11 C11 . .
T4P C12 C11 O21 .
T4P H12 C12 . .
T4P C13 C12 O23 .
T4P H13 C13 . .
T4P C14 C13 O26 .
T4P H141 C14 . .
T4P H142 C14 . .
T4P O26 C14 H26 .
T4P H26 O26 . .
T4P O23 C13 H23 .
T4P H23 O23 . .
T4P O21 C12 H21 .
T4P H21 O21 . .
T4P O19 C11 H19 .
T4P H19 O19 . .
T4P C6 N7 O6 .
T4P O6 C6 . .
T4P C9 C8 N5 .
T4P N5 C9 C15 .
T4P C15 N5 C16 .
T4P H151 C15 . .
T4P H152 C15 . .
T4P C16 C15 C17 .
T4P H161 C16 . .
T4P H162 C16 . .
T4P C17 C16 O27 .
T4P H171 C17 . .
T4P H172 C17 . .
T4P O27 C17 P .
T4P P O27 O32 .
T4P O33 P . .
T4P O31 P . .
T4P O32 P . END
T4P N5 C6 . ADD
T4P C9 C4 . 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
T4P O33 P deloc 1.510 0.020
T4P O31 P deloc 1.510 0.020
T4P O32 P deloc 1.510 0.020
T4P P O27 single 1.610 0.020
T4P O27 C17 single 1.426 0.020
T4P C17 C16 single 1.524 0.020
T4P H171 C17 single 1.092 0.020
T4P H172 C17 single 1.092 0.020
T4P C16 C15 single 1.524 0.020
T4P H161 C16 single 1.092 0.020
T4P H162 C16 single 1.092 0.020
T4P C15 N5 single 1.462 0.020
T4P H151 C15 single 1.092 0.020
T4P H152 C15 single 1.092 0.020
T4P N5 C6 single 1.337 0.020
T4P N5 C9 single 1.337 0.020
T4P O6 C6 double 1.285 0.020
T4P C6 N7 single 1.337 0.020
T4P C9 C4 single 1.490 0.020
T4P C9 C8 double 1.490 0.020
T4P O4 C4 double 1.250 0.020
T4P C4 N3 single 1.337 0.020
T4P N3 C2 single 1.337 0.020
T4P H3 N3 single 1.040 0.020
T4P C2 O2 double 1.250 0.020
T4P N1 C2 single 1.337 0.020
T4P C8 N1 single 1.337 0.020
T4P N7 C8 single 1.337 0.020
T4P H1 N1 single 1.040 0.020
T4P C10 N7 single 1.462 0.020
T4P C11 C10 single 1.524 0.020
T4P H101 C10 single 1.092 0.020
T4P H102 C10 single 1.092 0.020
T4P O19 C11 single 1.432 0.020
T4P C12 C11 single 1.524 0.020
T4P H11 C11 single 1.099 0.020
T4P H19 O19 single 0.967 0.020
T4P O21 C12 single 1.432 0.020
T4P C13 C12 single 1.524 0.020
T4P H12 C12 single 1.099 0.020
T4P H21 O21 single 0.967 0.020
T4P O23 C13 single 1.432 0.020
T4P C14 C13 single 1.524 0.020
T4P H13 C13 single 1.099 0.020
T4P H23 O23 single 0.967 0.020
T4P O26 C14 single 1.432 0.020
T4P H141 C14 single 1.092 0.020
T4P H142 C14 single 1.092 0.020
T4P H26 O26 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
T4P O2 C2 N3 120.000 3.000
T4P O2 C2 N1 120.000 3.000
T4P N3 C2 N1 120.000 3.000
T4P C2 N3 H3 120.000 3.000
T4P C2 N3 C4 120.000 3.000
T4P H3 N3 C4 120.000 3.000
T4P N3 C4 O4 120.000 3.000
T4P N3 C4 C9 120.000 3.000
T4P O4 C4 C9 120.000 3.000
T4P C2 N1 H1 120.000 3.000
T4P C2 N1 C8 120.000 3.000
T4P H1 N1 C8 120.000 3.000
T4P N1 C8 N7 132.000 3.000
T4P N1 C8 C9 120.000 3.000
T4P N7 C8 C9 108.000 3.000
T4P C8 N7 C10 126.000 3.000
T4P C8 N7 C6 108.000 3.000
T4P C10 N7 C6 126.000 3.000
T4P N7 C10 H101 109.500 3.000
T4P N7 C10 H102 109.500 3.000
T4P N7 C10 C11 109.500 3.000
T4P H101 C10 H102 107.900 3.000
T4P H101 C10 C11 109.470 3.000
T4P H102 C10 C11 109.470 3.000
T4P C10 C11 H11 108.340 3.000
T4P C10 C11 C12 111.000 3.000
T4P C10 C11 O19 109.470 3.000
T4P H11 C11 C12 108.340 3.000
T4P H11 C11 O19 109.470 3.000
T4P C12 C11 O19 109.470 3.000
T4P C11 C12 H12 108.340 3.000
T4P C11 C12 C13 111.000 3.000
T4P C11 C12 O21 109.470 3.000
T4P H12 C12 C13 108.340 3.000
T4P H12 C12 O21 109.470 3.000
T4P C13 C12 O21 109.470 3.000
T4P C12 C13 H13 108.340 3.000
T4P C12 C13 C14 111.000 3.000
T4P C12 C13 O23 109.470 3.000
T4P H13 C13 C14 108.340 3.000
T4P H13 C13 O23 109.470 3.000
T4P C14 C13 O23 109.470 3.000
T4P C13 C14 H141 109.470 3.000
T4P C13 C14 H142 109.470 3.000
T4P C13 C14 O26 109.470 3.000
T4P H141 C14 H142 107.900 3.000
T4P H141 C14 O26 109.470 3.000
T4P H142 C14 O26 109.470 3.000
T4P C14 O26 H26 109.470 3.000
T4P C13 O23 H23 109.470 3.000
T4P C12 O21 H21 109.470 3.000
T4P C11 O19 H19 109.470 3.000
T4P N7 C6 O6 108.000 3.000
T4P N7 C6 N5 108.000 3.000
T4P O6 C6 N5 108.000 3.000
T4P C8 C9 N5 108.000 3.000
T4P C8 C9 C4 120.000 3.000
T4P N5 C9 C4 120.000 3.000
T4P C9 N5 C15 126.000 3.000
T4P C9 N5 C6 108.000 3.000
T4P C15 N5 C6 126.000 3.000
T4P N5 C15 H151 109.500 3.000
T4P N5 C15 H152 109.500 3.000
T4P N5 C15 C16 109.500 3.000
T4P H151 C15 H152 107.900 3.000
T4P H151 C15 C16 109.470 3.000
T4P H152 C15 C16 109.470 3.000
T4P C15 C16 H161 109.470 3.000
T4P C15 C16 H162 109.470 3.000
T4P C15 C16 C17 111.000 3.000
T4P H161 C16 H162 107.900 3.000
T4P H161 C16 C17 109.470 3.000
T4P H162 C16 C17 109.470 3.000
T4P C16 C17 H171 109.470 3.000
T4P C16 C17 H172 109.470 3.000
T4P C16 C17 O27 109.470 3.000
T4P H171 C17 H172 107.900 3.000
T4P H171 C17 O27 109.470 3.000
T4P H172 C17 O27 109.470 3.000
T4P C17 O27 P 120.500 3.000
T4P O27 P O33 108.200 3.000
T4P O27 P O31 108.200 3.000
T4P O27 P O32 108.200 3.000
T4P O33 P O31 119.900 3.000
T4P O33 P O32 119.900 3.000
T4P O31 P O32 119.900 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
T4P CONST_1 O2 C2 N3 C4 180.000 0.000 0
T4P CONST_2 C2 N3 C4 O4 180.000 0.000 0
T4P CONST_3 O2 C2 N1 C8 180.000 0.000 0
T4P CONST_4 C2 N1 C8 C9 0.000 0.000 0
T4P CONST_5 N1 C8 N7 C6 180.000 0.000 0
T4P var_1 C8 N7 C10 C11 -90.284 20.000 1
T4P var_2 N7 C10 C11 O19 60.057 20.000 3
T4P var_3 C10 C11 C12 O21 60.012 20.000 3
T4P var_4 C11 C12 C13 O23 -59.928 20.000 3
T4P var_5 C12 C13 C14 O26 -179.968 20.000 3
T4P var_6 C13 C14 O26 H26 179.973 20.000 1
T4P var_7 C12 C13 O23 H23 -60.026 20.000 1
T4P var_8 C11 C12 O21 H21 60.012 20.000 1
T4P var_9 C10 C11 O19 H19 60.016 20.000 1
T4P CONST_6 C8 N7 C6 O6 180.000 0.000 0
T4P CONST_7 N1 C8 C9 N5 180.000 0.000 0
T4P CONST_8 C8 C9 C4 N3 0.000 0.000 0
T4P CONST_9 C8 C9 N5 C15 180.000 0.000 0
T4P CONST_10 C9 N5 C6 N7 0.000 0.000 0
T4P var_10 C9 N5 C15 C16 -89.963 20.000 1
T4P var_11 N5 C15 C16 C17 -179.931 20.000 3
T4P var_12 C15 C16 C17 O27 -179.966 20.000 3
T4P var_13 C16 C17 O27 P 179.957 20.000 1
T4P var_14 C17 O27 P O32 59.996 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
T4P chir_01 C11 C10 O19 C12 negativ
T4P chir_02 C12 C11 O21 C13 negativ
T4P chir_03 C13 C12 O23 C14 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
T4P plan-1 N5 0.020
T4P plan-1 C15 0.020
T4P plan-1 C6 0.020
T4P plan-1 C9 0.020
T4P plan-1 N7 0.020
T4P plan-1 O6 0.020
T4P plan-1 C4 0.020
T4P plan-1 C8 0.020
T4P plan-1 N3 0.020
T4P plan-1 C2 0.020
T4P plan-1 N1 0.020
T4P plan-1 O4 0.020
T4P plan-1 H3 0.020
T4P plan-1 O2 0.020
T4P plan-1 H1 0.020
T4P plan-1 C10 0.020
# ------------------------------------------------------
|
