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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
CF4 CF4 '"[4-(7,8-dimethyl-2,4-dioxo-3,4-dihy' non-polymer 45 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CF4
#
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
CF4 "O2'" O O 0.000 0.000 0.000 0.000
CF4 "C5'" C C 0.000 0.387 0.578 -0.970
CF4 "O1'" O OH1 0.000 1.810 0.851 -0.971
CF4 HA H H 0.000 2.234 0.510 -0.159
CF4 "N1'" N NH1 0.000 -0.412 0.913 -1.957
CF4 "H1'" H H 0.000 0.024 1.357 -2.753
CF4 "C4'" C CH2 0.000 -1.849 0.721 -2.038
CF4 "H4'1" H H 0.000 -2.208 0.003 -1.298
CF4 "H4'2" H H 0.000 -2.164 0.405 -3.034
CF4 "C3'" C CH2 0.000 -2.433 2.113 -1.730
CF4 "H3'1" H H 0.000 -1.665 2.829 -2.030
CF4 "H3'2" H H 0.000 -2.557 2.148 -0.645
CF4 "C2'" C CH2 0.000 -3.769 2.472 -2.413
CF4 "H2'1" H H 0.000 -4.199 1.545 -2.796
CF4 "H2'2" H H 0.000 -3.540 3.138 -3.249
CF4 "C1'" C CH2 0.000 -4.767 3.151 -1.480
CF4 "H1'1" H H 0.000 -4.412 4.183 -1.435
CF4 "H1'2" H H 0.000 -4.588 2.664 -0.519
CF4 N10 N NR6 0.000 -6.208 3.139 -1.776
CF4 C10 C CR66 0.000 -6.816 4.171 -2.513
CF4 N1 N NRD6 0.000 -6.118 5.181 -3.030
CF4 C2 C CR6 0.000 -6.685 6.125 -3.734
CF4 O2 O O 0.000 -5.961 6.989 -4.162
CF4 N3 N NR16 0.000 -7.985 6.154 -3.972
CF4 H3 H H 0.000 -8.393 6.930 -4.532
CF4 C9A C CR66 0.000 -7.076 2.162 -1.256
CF4 C9 C CR16 0.000 -6.631 1.095 -0.493
CF4 H9 H H 0.000 -5.578 1.014 -0.255
CF4 C8 C CR6 0.000 -7.503 0.137 -0.034
CF4 C8M C CH3 0.000 -7.017 -0.996 0.790
CF4 H8M3 H H 0.000 -6.156 -0.693 1.324
CF4 H8M2 H H 0.000 -7.775 -1.283 1.468
CF4 H8M1 H H 0.000 -6.777 -1.808 0.157
CF4 C7 C CR6 0.000 -8.821 0.208 -0.302
CF4 C7M C CH3 0.000 -9.743 -0.846 0.220
CF4 H7M3 H H 0.000 -9.250 -1.782 0.205
CF4 H7M2 H H 0.000 -10.023 -0.607 1.212
CF4 H7M1 H H 0.000 -10.606 -0.890 -0.391
CF4 C6 C CR16 0.000 -9.281 1.273 -1.045
CF4 H6 H H 0.000 -10.341 1.356 -1.253
CF4 C5A C CR66 0.000 -8.423 2.231 -1.527
CF4 N5 N NRD6 0.000 -8.924 3.216 -2.236
CF4 C4A C CR66 0.000 -8.175 4.170 -2.734
CF4 C4 C CR6 0.000 -8.765 5.206 -3.502
CF4 O4 O O 0.000 -9.962 5.225 -3.727
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
CF4 "O2'" n/a "C5'" START
CF4 "C5'" "O2'" "N1'" .
CF4 "O1'" "C5'" HA .
CF4 HA "O1'" . .
CF4 "N1'" "C5'" "C4'" .
CF4 "H1'" "N1'" . .
CF4 "C4'" "N1'" "C3'" .
CF4 "H4'1" "C4'" . .
CF4 "H4'2" "C4'" . .
CF4 "C3'" "C4'" "C2'" .
CF4 "H3'1" "C3'" . .
CF4 "H3'2" "C3'" . .
CF4 "C2'" "C3'" "C1'" .
CF4 "H2'1" "C2'" . .
CF4 "H2'2" "C2'" . .
CF4 "C1'" "C2'" N10 .
CF4 "H1'1" "C1'" . .
CF4 "H1'2" "C1'" . .
CF4 N10 "C1'" C9A .
CF4 C10 N10 N1 .
CF4 N1 C10 C2 .
CF4 C2 N1 N3 .
CF4 O2 C2 . .
CF4 N3 C2 H3 .
CF4 H3 N3 . .
CF4 C9A N10 C5A .
CF4 C9 C9A C8 .
CF4 H9 C9 . .
CF4 C8 C9 C7 .
CF4 C8M C8 H8M1 .
CF4 H8M3 C8M . .
CF4 H8M2 C8M . .
CF4 H8M1 C8M . .
CF4 C7 C8 C6 .
CF4 C7M C7 H7M1 .
CF4 H7M3 C7M . .
CF4 H7M2 C7M . .
CF4 H7M1 C7M . .
CF4 C6 C7 H6 .
CF4 H6 C6 . .
CF4 C5A C9A N5 .
CF4 N5 C5A C4A .
CF4 C4A N5 C4 .
CF4 C4 C4A O4 .
CF4 O4 C4 . END
CF4 C4 N3 . ADD
CF4 C4A C10 . ADD
CF4 C5A C6 . 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
CF4 O4 C4 double 1.250 0.020
CF4 C4 N3 single 1.337 0.020
CF4 C4 C4A single 1.490 0.020
CF4 N3 C2 single 1.337 0.020
CF4 O2 C2 double 1.250 0.020
CF4 C2 N1 single 1.350 0.020
CF4 N1 C10 double 1.350 0.020
CF4 C4A C10 single 1.490 0.020
CF4 C4A N5 double 1.350 0.020
CF4 C10 N10 single 1.410 0.020
CF4 N5 C5A single 1.350 0.020
CF4 C5A C6 single 1.390 0.020
CF4 C5A C9A double 1.490 0.020
CF4 C6 C7 double 1.390 0.020
CF4 C7M C7 single 1.506 0.020
CF4 C7 C8 single 1.487 0.020
CF4 C8M C8 single 1.506 0.020
CF4 C8 C9 double 1.390 0.020
CF4 C9 C9A single 1.390 0.020
CF4 C9A N10 single 1.410 0.020
CF4 N10 "C1'" single 1.465 0.020
CF4 "C1'" "C2'" single 1.524 0.020
CF4 "C2'" "C3'" single 1.524 0.020
CF4 "C3'" "C4'" single 1.524 0.020
CF4 "C4'" "N1'" single 1.450 0.020
CF4 "N1'" "C5'" single 1.330 0.020
CF4 "O1'" "C5'" single 1.330 0.020
CF4 "C5'" "O2'" double 1.220 0.020
CF4 H3 N3 single 1.040 0.020
CF4 H6 C6 single 1.083 0.020
CF4 H7M1 C7M single 1.059 0.020
CF4 H7M2 C7M single 1.059 0.020
CF4 H7M3 C7M single 1.059 0.020
CF4 H8M1 C8M single 1.059 0.020
CF4 H8M2 C8M single 1.059 0.020
CF4 H8M3 C8M single 1.059 0.020
CF4 H9 C9 single 1.083 0.020
CF4 "H1'1" "C1'" single 1.092 0.020
CF4 "H1'2" "C1'" single 1.092 0.020
CF4 "H2'1" "C2'" single 1.092 0.020
CF4 "H2'2" "C2'" single 1.092 0.020
CF4 "H3'1" "C3'" single 1.092 0.020
CF4 "H3'2" "C3'" single 1.092 0.020
CF4 "H4'1" "C4'" single 1.092 0.020
CF4 "H4'2" "C4'" single 1.092 0.020
CF4 "H1'" "N1'" single 1.010 0.020
CF4 HA "O1'" 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
CF4 "O2'" "C5'" "O1'" 119.000 3.000
CF4 "O2'" "C5'" "N1'" 123.000 3.000
CF4 "O1'" "C5'" "N1'" 120.000 3.000
CF4 "C5'" "O1'" HA 109.470 3.000
CF4 "C5'" "N1'" "H1'" 120.000 3.000
CF4 "C5'" "N1'" "C4'" 121.500 3.000
CF4 "H1'" "N1'" "C4'" 118.500 3.000
CF4 "N1'" "C4'" "H4'1" 109.470 3.000
CF4 "N1'" "C4'" "H4'2" 109.470 3.000
CF4 "N1'" "C4'" "C3'" 112.000 3.000
CF4 "H4'1" "C4'" "H4'2" 107.900 3.000
CF4 "H4'1" "C4'" "C3'" 109.470 3.000
CF4 "H4'2" "C4'" "C3'" 109.470 3.000
CF4 "C4'" "C3'" "H3'1" 109.470 3.000
CF4 "C4'" "C3'" "H3'2" 109.470 3.000
CF4 "C4'" "C3'" "C2'" 111.000 3.000
CF4 "H3'1" "C3'" "H3'2" 107.900 3.000
CF4 "H3'1" "C3'" "C2'" 109.470 3.000
CF4 "H3'2" "C3'" "C2'" 109.470 3.000
CF4 "C3'" "C2'" "H2'1" 109.470 3.000
CF4 "C3'" "C2'" "H2'2" 109.470 3.000
CF4 "C3'" "C2'" "C1'" 111.000 3.000
CF4 "H2'1" "C2'" "H2'2" 107.900 3.000
CF4 "H2'1" "C2'" "C1'" 109.470 3.000
CF4 "H2'2" "C2'" "C1'" 109.470 3.000
CF4 "C2'" "C1'" "H1'1" 109.470 3.000
CF4 "C2'" "C1'" "H1'2" 109.470 3.000
CF4 "C2'" "C1'" N10 109.470 3.000
CF4 "H1'1" "C1'" "H1'2" 107.900 3.000
CF4 "H1'1" "C1'" N10 109.470 3.000
CF4 "H1'2" "C1'" N10 109.470 3.000
CF4 "C1'" N10 C10 120.000 3.000
CF4 "C1'" N10 C9A 120.000 3.000
CF4 C10 N10 C9A 120.000 3.000
CF4 N10 C10 N1 120.000 3.000
CF4 N10 C10 C4A 120.000 3.000
CF4 N1 C10 C4A 120.000 3.000
CF4 C10 N1 C2 120.000 3.000
CF4 N1 C2 O2 120.000 3.000
CF4 N1 C2 N3 120.000 3.000
CF4 O2 C2 N3 120.000 3.000
CF4 C2 N3 H3 120.000 3.000
CF4 C2 N3 C4 120.000 3.000
CF4 H3 N3 C4 120.000 3.000
CF4 N10 C9A C9 120.000 3.000
CF4 N10 C9A C5A 120.000 3.000
CF4 C9 C9A C5A 120.000 3.000
CF4 C9A C9 H9 120.000 3.000
CF4 C9A C9 C8 120.000 3.000
CF4 H9 C9 C8 120.000 3.000
CF4 C9 C8 C8M 120.000 3.000
CF4 C9 C8 C7 120.000 3.000
CF4 C8M C8 C7 120.000 3.000
CF4 C8 C8M H8M3 109.470 3.000
CF4 C8 C8M H8M2 109.470 3.000
CF4 C8 C8M H8M1 109.470 3.000
CF4 H8M3 C8M H8M2 109.470 3.000
CF4 H8M3 C8M H8M1 109.470 3.000
CF4 H8M2 C8M H8M1 109.470 3.000
CF4 C8 C7 C7M 120.000 3.000
CF4 C8 C7 C6 120.000 3.000
CF4 C7M C7 C6 120.000 3.000
CF4 C7 C7M H7M3 109.470 3.000
CF4 C7 C7M H7M2 109.470 3.000
CF4 C7 C7M H7M1 109.470 3.000
CF4 H7M3 C7M H7M2 109.470 3.000
CF4 H7M3 C7M H7M1 109.470 3.000
CF4 H7M2 C7M H7M1 109.470 3.000
CF4 C7 C6 H6 120.000 3.000
CF4 C7 C6 C5A 120.000 3.000
CF4 H6 C6 C5A 120.000 3.000
CF4 C9A C5A N5 120.000 3.000
CF4 C9A C5A C6 120.000 3.000
CF4 N5 C5A C6 120.000 3.000
CF4 C5A N5 C4A 120.000 3.000
CF4 N5 C4A C4 120.000 3.000
CF4 N5 C4A C10 120.000 3.000
CF4 C4 C4A C10 120.000 3.000
CF4 C4A C4 O4 120.000 3.000
CF4 C4A C4 N3 120.000 3.000
CF4 O4 C4 N3 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
CF4 var_1 "O2'" "C5'" "O1'" HA -0.019 20.000 1
CF4 CONST_1 "O2'" "C5'" "N1'" "C4'" 0.000 0.000 0
CF4 var_2 "C5'" "N1'" "C4'" "C3'" 102.156 20.000 3
CF4 var_3 "N1'" "C4'" "C3'" "C2'" 148.798 20.000 3
CF4 var_4 "C4'" "C3'" "C2'" "C1'" 136.354 20.000 3
CF4 var_5 "C3'" "C2'" "C1'" N10 -158.193 20.000 3
CF4 var_6 "C2'" "C1'" N10 C9A 93.667 20.000 1
CF4 CONST_2 "C1'" N10 C10 N1 0.000 0.000 0
CF4 CONST_3 N10 C10 N1 C2 180.000 0.000 0
CF4 CONST_4 C10 N1 C2 N3 0.000 0.000 0
CF4 CONST_5 N1 C2 N3 C4 0.000 0.000 0
CF4 CONST_6 "C1'" N10 C9A C5A 180.000 0.000 0
CF4 CONST_7 N10 C9A C9 C8 180.000 0.000 0
CF4 CONST_8 C9A C9 C8 C7 0.000 0.000 0
CF4 var_7 C9 C8 C8M H8M1 -91.665 20.000 1
CF4 CONST_9 C9 C8 C7 C6 0.000 0.000 0
CF4 var_8 C8 C7 C7M H7M1 -155.673 20.000 1
CF4 CONST_10 C8 C7 C6 C5A 0.000 0.000 0
CF4 CONST_11 N10 C9A C5A N5 0.000 0.000 0
CF4 CONST_12 C9A C5A C6 C7 0.000 0.000 0
CF4 CONST_13 C9A C5A N5 C4A 0.000 0.000 0
CF4 CONST_14 C5A N5 C4A C4 180.000 0.000 0
CF4 CONST_15 N5 C4A C10 N10 0.000 0.000 0
CF4 CONST_16 N5 C4A C4 O4 0.000 0.000 0
CF4 CONST_17 C4A C4 N3 C2 0.000 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
CF4 plan-1 C4 0.020
CF4 plan-1 O4 0.020
CF4 plan-1 N3 0.020
CF4 plan-1 C4A 0.020
CF4 plan-1 C2 0.020
CF4 plan-1 N1 0.020
CF4 plan-1 H3 0.020
CF4 plan-1 O2 0.020
CF4 plan-1 C10 0.020
CF4 plan-1 N5 0.020
CF4 plan-1 N10 0.020
CF4 plan-1 C5A 0.020
CF4 plan-1 C6 0.020
CF4 plan-1 C9A 0.020
CF4 plan-1 C7 0.020
CF4 plan-1 C8 0.020
CF4 plan-1 C9 0.020
CF4 plan-1 H6 0.020
CF4 plan-1 C7M 0.020
CF4 plan-1 C8M 0.020
CF4 plan-1 H9 0.020
CF4 plan-1 "C1'" 0.020
CF4 plan-2 "N1'" 0.020
CF4 plan-2 "C4'" 0.020
CF4 plan-2 "C5'" 0.020
CF4 plan-2 "H1'" 0.020
CF4 plan-3 "C5'" 0.020
CF4 plan-3 "N1'" 0.020
CF4 plan-3 "O1'" 0.020
CF4 plan-3 "O2'" 0.020
CF4 plan-3 "H1'" 0.020
# ------------------------------------------------------
|
