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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
MTQ MTQ '(MOLYBDOPTERIN-S,S)-DIOXO-THIO-MOLYB' non-polymer 33 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTQ
#
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
MTQ OM2 O O 0.000 1.730 4.369 -1.237
MTQ MOM1 MO MO 0.000 1.551 3.198 0.042
MTQ "S1'" S S2 0.000 -0.763 2.493 0.316
MTQ OM1 O O 0.000 2.242 3.766 1.539
MTQ "S2'" S S2 0.000 2.417 1.010 -0.593
MTQ "C2'" C C 0.000 0.823 0.190 -0.405
MTQ "C1'" C C 0.000 -0.405 0.796 -0.156
MTQ C6 C CR6 0.000 -1.587 -0.050 -0.230
MTQ "C3'" C C 0.000 0.893 -1.205 -0.501
MTQ "C4'" C CH2 0.000 2.216 -1.851 -0.822
MTQ "H4'1" H H 0.000 2.958 -1.077 -1.029
MTQ "H4'2" H H 0.000 2.105 -2.491 -1.700
MTQ "O4'" O O2 0.000 2.644 -2.638 0.292
MTQ P P P 0.000 4.021 -3.472 0.298
MTQ O3P O OP -0.666 3.953 -4.565 -0.746
MTQ O2P O OP -0.666 4.230 -4.089 1.663
MTQ O1P O OP -0.666 5.174 -2.545 -0.017
MTQ "O3'" O O2 0.000 -0.179 -1.980 -0.318
MTQ C7 C CH1 0.000 -1.455 -1.447 -0.763
MTQ H7 H H 0.000 -1.502 -1.441 -1.861
MTQ N8 N NR16 0.000 -2.541 -2.276 -0.212
MTQ H8 H H 0.000 -2.380 -3.267 0.061
MTQ C10 C CR66 0.000 -3.782 -1.684 -0.072
MTQ N1 N NRD6 0.000 -4.902 -2.384 -0.113
MTQ C9 C CR66 0.000 -3.848 -0.285 0.127
MTQ N5 N NRD6 0.000 -2.732 0.447 0.149
MTQ C4 C CR6 0.000 -5.173 0.311 0.319
MTQ O4 O O 0.000 -5.306 1.509 0.528
MTQ N3 N NRD6 0.000 -6.235 -0.505 0.256
MTQ C2 C CR6 0.000 -6.086 -1.802 0.044
MTQ N2 N NH2 0.000 -7.217 -2.590 -0.017
MTQ H2 H H 0.000 -8.137 -2.178 0.098
MTQ H2L H H 0.000 -7.140 -3.589 -0.178
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
MTQ OM2 n/a MOM1 START
MTQ MOM1 OM2 "S2'" .
MTQ "S1'" MOM1 . .
MTQ OM1 MOM1 . .
MTQ "S2'" MOM1 "C2'" .
MTQ "C2'" "S2'" "C3'" .
MTQ "C1'" "C2'" C6 .
MTQ C6 "C1'" . .
MTQ "C3'" "C2'" "O3'" .
MTQ "C4'" "C3'" "O4'" .
MTQ "H4'1" "C4'" . .
MTQ "H4'2" "C4'" . .
MTQ "O4'" "C4'" P .
MTQ P "O4'" O1P .
MTQ O3P P . .
MTQ O2P P . .
MTQ O1P P . .
MTQ "O3'" "C3'" C7 .
MTQ C7 "O3'" N8 .
MTQ H7 C7 . .
MTQ N8 C7 C10 .
MTQ H8 N8 . .
MTQ C10 N8 C9 .
MTQ N1 C10 . .
MTQ C9 C10 C4 .
MTQ N5 C9 . .
MTQ C4 C9 N3 .
MTQ O4 C4 . .
MTQ N3 C4 C2 .
MTQ C2 N3 N2 .
MTQ N2 C2 H2L .
MTQ H2 N2 . .
MTQ H2L N2 . END
MTQ N1 C2 . ADD
MTQ N5 C6 . ADD
MTQ C6 C7 . ADD
MTQ "C1'" "S1'" . 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
MTQ N1 C2 single 1.350 0.020
MTQ N1 C10 double 1.350 0.020
MTQ N2 C2 single 1.355 0.020
MTQ C2 N3 double 1.350 0.020
MTQ N3 C4 single 1.350 0.020
MTQ O4 C4 double 1.250 0.020
MTQ C4 C9 single 1.490 0.020
MTQ N5 C6 single 1.350 0.020
MTQ N5 C9 double 1.350 0.020
MTQ C6 C7 single 1.480 0.020
MTQ C6 "C1'" double 1.500 0.020
MTQ N8 C7 single 1.465 0.020
MTQ C7 "O3'" single 1.426 0.020
MTQ C10 N8 single 1.337 0.020
MTQ C9 C10 single 1.490 0.020
MTQ "C1'" "S1'" single 1.665 0.020
MTQ "C1'" "C2'" single 1.460 0.020
MTQ "S1'" MOM1 single 2.325 0.020
MTQ "C2'" "S2'" single 1.665 0.020
MTQ "C3'" "C2'" double 1.330 0.020
MTQ "S2'" MOM1 single 2.325 0.020
MTQ "O3'" "C3'" single 1.454 0.020
MTQ "C4'" "C3'" single 1.510 0.020
MTQ "O4'" "C4'" single 1.426 0.020
MTQ P "O4'" single 1.610 0.020
MTQ O1P P deloc 1.510 0.020
MTQ O2P P deloc 1.510 0.020
MTQ O3P P deloc 1.510 0.020
MTQ OM1 MOM1 double 1.865 0.020
MTQ H2L N2 single 1.010 0.020
MTQ H2 N2 single 1.010 0.020
MTQ H7 C7 single 1.099 0.020
MTQ H8 N8 single 1.040 0.020
MTQ MOM1 OM2 double 1.865 0.020
MTQ "H4'1" "C4'" single 1.092 0.020
MTQ "H4'2" "C4'" single 1.092 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
MTQ OM2 MOM1 "S1'" 90.000 3.000
MTQ OM2 MOM1 OM1 90.000 3.000
MTQ OM2 MOM1 "S2'" 90.000 3.000
MTQ "S1'" MOM1 OM1 90.000 3.000
MTQ "S1'" MOM1 "S2'" 90.000 3.000
MTQ OM1 MOM1 "S2'" 90.000 3.000
MTQ MOM1 "S1'" "C1'" 93.126 3.000
MTQ MOM1 "S2'" "C2'" 93.842 3.000
MTQ "S2'" "C2'" "C1'" 120.000 3.000
MTQ "S2'" "C2'" "C3'" 120.000 3.000
MTQ "C1'" "C2'" "C3'" 120.000 3.000
MTQ "C2'" "C1'" C6 120.000 3.000
MTQ "C2'" "C1'" "S1'" 120.000 3.000
MTQ C6 "C1'" "S1'" 120.000 3.000
MTQ "C1'" C6 N5 120.000 3.000
MTQ "C1'" C6 C7 120.000 3.000
MTQ N5 C6 C7 120.000 3.000
MTQ "C2'" "C3'" "C4'" 120.000 3.000
MTQ "C2'" "C3'" "O3'" 120.000 3.000
MTQ "C4'" "C3'" "O3'" 120.000 3.000
MTQ "C3'" "C4'" "H4'1" 109.470 3.000
MTQ "C3'" "C4'" "H4'2" 109.470 3.000
MTQ "C3'" "C4'" "O4'" 109.470 3.000
MTQ "H4'1" "C4'" "H4'2" 107.900 3.000
MTQ "H4'1" "C4'" "O4'" 109.470 3.000
MTQ "H4'2" "C4'" "O4'" 109.470 3.000
MTQ "C4'" "O4'" P 120.500 3.000
MTQ "O4'" P O3P 108.200 3.000
MTQ "O4'" P O2P 108.200 3.000
MTQ "O4'" P O1P 108.200 3.000
MTQ O3P P O2P 119.900 3.000
MTQ O3P P O1P 119.900 3.000
MTQ O2P P O1P 119.900 3.000
MTQ "C3'" "O3'" C7 111.800 3.000
MTQ "O3'" C7 H7 109.470 3.000
MTQ "O3'" C7 N8 109.500 3.000
MTQ "O3'" C7 C6 109.470 3.000
MTQ H7 C7 N8 109.500 3.000
MTQ H7 C7 C6 109.470 3.000
MTQ N8 C7 C6 109.500 3.000
MTQ C7 N8 H8 120.000 3.000
MTQ C7 N8 C10 120.000 3.000
MTQ H8 N8 C10 120.000 3.000
MTQ N8 C10 N1 120.000 3.000
MTQ N8 C10 C9 120.000 3.000
MTQ N1 C10 C9 120.000 3.000
MTQ C10 N1 C2 120.000 3.000
MTQ C10 C9 N5 120.000 3.000
MTQ C10 C9 C4 120.000 3.000
MTQ N5 C9 C4 120.000 3.000
MTQ C9 N5 C6 120.000 3.000
MTQ C9 C4 O4 120.000 3.000
MTQ C9 C4 N3 120.000 3.000
MTQ O4 C4 N3 120.000 3.000
MTQ C4 N3 C2 120.000 3.000
MTQ N3 C2 N2 120.000 3.000
MTQ N3 C2 N1 120.000 3.000
MTQ N2 C2 N1 120.000 3.000
MTQ C2 N2 H2 120.000 3.000
MTQ C2 N2 H2L 120.000 3.000
MTQ H2 N2 H2L 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
MTQ var_1 OM2 MOM1 "S1'" "C1'" 115.643 20.000 1
MTQ var_2 OM2 MOM1 "S2'" "C2'" -118.960 20.000 1
MTQ var_3 MOM1 "S2'" "C2'" "C3'" -171.329 20.000 1
MTQ var_4 "S2'" "C2'" "C1'" C6 171.562 20.000 1
MTQ var_5 "C2'" "C1'" "S1'" MOM1 6.609 20.000 1
MTQ var_6 "C2'" "C1'" C6 N5 172.114 20.000 1
MTQ var_7 "C1'" C6 C7 "O3'" 36.554 20.000 1
MTQ var_8 "S2'" "C2'" "C3'" "O3'" 176.491 20.000 1
MTQ var_9 "C2'" "C3'" "C4'" "O4'" 115.004 20.000 3
MTQ var_10 "C3'" "C4'" "O4'" P 179.993 20.000 1
MTQ var_11 "C4'" "O4'" P O1P 55.056 20.000 1
MTQ var_12 "C2'" "C3'" "O3'" C7 34.243 20.000 1
MTQ var_13 "C3'" "O3'" C7 N8 -167.081 20.000 1
MTQ CONST_1 "O3'" C7 N8 C10 0.000 0.000 0
MTQ CONST_2 C7 N8 C10 C9 0.000 0.000 0
MTQ CONST_3 N8 C10 N1 C2 180.000 0.000 0
MTQ CONST_4 C10 N1 C2 N3 0.000 0.000 0
MTQ CONST_5 N8 C10 C9 C4 -177.924 0.000 0
MTQ CONST_6 C10 C9 N5 C6 0.000 0.000 0
MTQ CONST_7 C9 N5 C6 "C1'" 180.000 0.000 0
MTQ CONST_8 C10 C9 C4 N3 0.000 0.000 0
MTQ CONST_9 C9 C4 N3 C2 0.000 0.000 0
MTQ CONST_10 C4 N3 C2 N2 180.000 0.000 0
MTQ CONST_11 N3 C2 N2 H2L -179.962 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
MTQ chir_01 C7 C6 N8 "O3'" 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
MTQ plan-1 N1 0.020
MTQ plan-1 C2 0.020
MTQ plan-1 C10 0.020
MTQ plan-1 N3 0.020
MTQ plan-1 C4 0.020
MTQ plan-1 N2 0.020
MTQ plan-1 O4 0.020
MTQ plan-1 C9 0.020
MTQ plan-1 N5 0.020
MTQ plan-1 C6 0.020
MTQ plan-1 C7 0.020
MTQ plan-1 N8 0.020
MTQ plan-1 "C1'" 0.020
MTQ plan-1 H8 0.020
MTQ plan-1 H2 0.020
MTQ plan-1 H2L 0.020
MTQ plan-2 N2 0.020
MTQ plan-2 C2 0.020
MTQ plan-2 H2L 0.020
MTQ plan-2 H2 0.020
MTQ plan-3 "C1'" 0.020
MTQ plan-3 C6 0.020
MTQ plan-3 "S1'" 0.020
MTQ plan-3 "C2'" 0.020
MTQ plan-4 "C2'" 0.020
MTQ plan-4 "C1'" 0.020
MTQ plan-4 "S2'" 0.020
MTQ plan-4 "C3'" 0.020
MTQ plan-5 "C3'" 0.020
MTQ plan-5 "C2'" 0.020
MTQ plan-5 "O3'" 0.020
MTQ plan-5 "C4'" 0.020
# ------------------------------------------------------
|
