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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
MSS MSS '(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM ' non-polymer 36 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MSS
#
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
MSS OM1 O O 0.000 0.000 0.000 0.000
MSS MOM1 MO MO 0.000 0.111 1.467 0.935
MSS "S1'" S S2 0.000 -0.097 3.288 -0.614
MSS "S2'" S S2 0.000 -2.121 2.291 1.554
MSS "C2'" C C 0.000 -2.556 3.507 0.440
MSS "C1'" C C 0.000 -1.682 3.913 -0.502
MSS C6 C CH1 0.000 -2.130 4.848 -1.595
MSS H6 H H 0.000 -1.798 4.374 -2.529
MSS "C3'" C CH1 0.000 -3.965 4.070 0.506
MSS "H3'" H H 0.000 -4.663 3.250 0.287
MSS "C4'" C CH2 0.000 -4.285 4.592 1.887
MSS "H4'1" H H 0.000 -3.568 5.368 2.164
MSS "H4'2" H H 0.000 -4.234 3.776 2.611
MSS "O4'" O O2 0.000 -5.614 5.146 1.879
MSS P P P 0.000 -6.064 6.108 3.094
MSS O3P O OP -0.666 -7.485 6.528 2.786
MSS O2P O OP -0.666 -6.064 5.166 4.278
MSS O1P O OP -0.666 -5.013 7.193 3.169
MSS "O3'" O O2 0.000 -4.233 5.137 -0.427
MSS C7 C CH1 0.000 -3.655 4.894 -1.695
MSS H7 H H 0.000 -4.008 3.917 -2.053
MSS N8 N NH1 0.000 -4.143 5.905 -2.589
MSS H8 H H 0.000 -5.075 5.806 -2.965
MSS C10 C CR6 0.000 -3.430 6.963 -2.945
MSS N1 N NRD6 0.000 -3.954 7.860 -3.814
MSS C9 C CR6 0.000 -2.071 7.129 -2.415
MSS N5 N NH1 0.000 -1.534 6.175 -1.613
MSS H5 H H 0.000 -0.732 6.384 -1.035
MSS C4 C CR6 0.000 -1.340 8.307 -2.890
MSS O4 O O 0.000 -0.171 8.523 -2.504
MSS N3 N NR16 0.000 -1.959 9.153 -3.756
MSS H3 H H 0.000 -1.446 9.991 -4.098
MSS C2 C CR6 0.000 -3.229 8.936 -4.185
MSS N2 N NH2 0.000 -3.761 9.826 -5.039
MSS H2N2 H H 0.000 -4.694 9.684 -5.394
MSS H2N1 H H 0.000 -3.225 10.632 -5.321
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
MSS OM1 n/a MOM1 START
MSS MOM1 OM1 "S2'" .
MSS "S1'" MOM1 . .
MSS "S2'" MOM1 "C2'" .
MSS "C2'" "S2'" "C3'" .
MSS "C1'" "C2'" C6 .
MSS C6 "C1'" H6 .
MSS H6 C6 . .
MSS "C3'" "C2'" "O3'" .
MSS "H3'" "C3'" . .
MSS "C4'" "C3'" "O4'" .
MSS "H4'1" "C4'" . .
MSS "H4'2" "C4'" . .
MSS "O4'" "C4'" P .
MSS P "O4'" O1P .
MSS O3P P . .
MSS O2P P . .
MSS O1P P . .
MSS "O3'" "C3'" C7 .
MSS C7 "O3'" N8 .
MSS H7 C7 . .
MSS N8 C7 C10 .
MSS H8 N8 . .
MSS C10 N8 C9 .
MSS N1 C10 . .
MSS C9 C10 C4 .
MSS N5 C9 H5 .
MSS H5 N5 . .
MSS C4 C9 N3 .
MSS O4 C4 . .
MSS N3 C4 C2 .
MSS H3 N3 . .
MSS C2 N3 N2 .
MSS N2 C2 H2N1 .
MSS H2N2 N2 . .
MSS H2N1 N2 . END
MSS N1 C2 . ADD
MSS N5 C6 . ADD
MSS C6 C7 . ADD
MSS "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
MSS N1 C2 double 1.350 0.020
MSS N1 C10 single 1.350 0.020
MSS N2 C2 single 1.355 0.020
MSS C2 N3 single 1.337 0.020
MSS H2N1 N2 single 1.010 0.020
MSS H2N2 N2 single 1.010 0.020
MSS N3 C4 single 1.337 0.020
MSS H3 N3 single 1.040 0.020
MSS O4 C4 double 1.250 0.020
MSS C4 C9 single 1.487 0.020
MSS N5 C6 single 1.450 0.020
MSS N5 C9 single 1.350 0.020
MSS H5 N5 single 1.010 0.020
MSS C6 C7 single 1.524 0.020
MSS C6 "C1'" single 1.500 0.020
MSS H6 C6 single 1.099 0.020
MSS N8 C7 single 1.450 0.020
MSS C7 "O3'" single 1.426 0.020
MSS H7 C7 single 1.099 0.020
MSS C10 N8 single 1.350 0.020
MSS H8 N8 single 1.010 0.020
MSS C9 C10 double 1.487 0.020
MSS "C1'" "S1'" single 1.665 0.020
MSS "C1'" "C2'" double 1.330 0.020
MSS "S1'" MOM1 single 2.325 0.020
MSS "C2'" "S2'" single 1.665 0.020
MSS "C3'" "C2'" single 1.500 0.020
MSS "S2'" MOM1 single 2.325 0.020
MSS "O3'" "C3'" single 1.426 0.020
MSS "C4'" "C3'" single 1.524 0.020
MSS "H3'" "C3'" single 1.099 0.020
MSS "O4'" "C4'" single 1.426 0.020
MSS "H4'1" "C4'" single 1.092 0.020
MSS "H4'2" "C4'" single 1.092 0.020
MSS P "O4'" single 1.610 0.020
MSS O1P P deloc 1.510 0.020
MSS O2P P deloc 1.510 0.020
MSS O3P P deloc 1.510 0.020
MSS MOM1 OM1 double 1.865 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
MSS OM1 MOM1 "S1'" 90.000 3.000
MSS OM1 MOM1 "S2'" 120.000 3.000
MSS "S1'" MOM1 "S2'" 90.000 3.000
MSS MOM1 "S1'" "C1'" 108.407 3.000
MSS MOM1 "S2'" "C2'" 107.832 3.000
MSS "S2'" "C2'" "C1'" 120.000 3.000
MSS "S2'" "C2'" "C3'" 120.000 3.000
MSS "C1'" "C2'" "C3'" 120.000 3.000
MSS "C2'" "C1'" C6 120.000 3.000
MSS "C2'" "C1'" "S1'" 120.000 3.000
MSS C6 "C1'" "S1'" 120.000 3.000
MSS "C1'" C6 H6 108.810 3.000
MSS "C1'" C6 N5 111.600 3.000
MSS "C1'" C6 C7 109.470 3.000
MSS N5 C6 C7 110.000 3.000
MSS H6 C6 N5 108.550 3.000
MSS H6 C6 C7 108.340 3.000
MSS "C2'" "C3'" "H3'" 108.810 3.000
MSS "C2'" "C3'" "C4'" 109.470 3.000
MSS "C2'" "C3'" "O3'" 109.470 3.000
MSS "H3'" "C3'" "C4'" 108.340 3.000
MSS "H3'" "C3'" "O3'" 109.470 3.000
MSS "C4'" "C3'" "O3'" 109.470 3.000
MSS "C3'" "C4'" "H4'1" 109.470 3.000
MSS "C3'" "C4'" "H4'2" 109.470 3.000
MSS "C3'" "C4'" "O4'" 109.470 3.000
MSS "H4'1" "C4'" "H4'2" 107.900 3.000
MSS "H4'1" "C4'" "O4'" 109.470 3.000
MSS "H4'2" "C4'" "O4'" 109.470 3.000
MSS "C4'" "O4'" P 120.500 3.000
MSS "O4'" P O3P 108.200 3.000
MSS "O4'" P O2P 108.200 3.000
MSS "O4'" P O1P 108.200 3.000
MSS O3P P O2P 119.900 3.000
MSS O3P P O1P 119.900 3.000
MSS O2P P O1P 119.900 3.000
MSS "C3'" "O3'" C7 111.800 3.000
MSS "O3'" C7 H7 109.470 3.000
MSS "O3'" C7 N8 109.500 3.000
MSS "O3'" C7 C6 109.470 3.000
MSS H7 C7 N8 108.550 3.000
MSS H7 C7 C6 108.340 3.000
MSS N8 C7 C6 110.000 3.000
MSS C7 N8 H8 118.500 3.000
MSS C7 N8 C10 120.000 3.000
MSS H8 N8 C10 120.000 3.000
MSS N8 C10 N1 120.000 3.000
MSS N8 C10 C9 120.000 3.000
MSS N1 C10 C9 120.000 3.000
MSS C10 N1 C2 120.000 3.000
MSS C10 C9 N5 120.000 3.000
MSS C10 C9 C4 120.000 3.000
MSS N5 C9 C4 120.000 3.000
MSS C9 N5 H5 120.000 3.000
MSS C9 N5 C6 120.000 3.000
MSS H5 N5 C6 118.500 3.000
MSS C9 C4 O4 120.000 3.000
MSS C9 C4 N3 120.000 3.000
MSS O4 C4 N3 120.000 3.000
MSS C4 N3 H3 120.000 3.000
MSS C4 N3 C2 120.000 3.000
MSS H3 N3 C2 120.000 3.000
MSS N3 C2 N2 120.000 3.000
MSS N3 C2 N1 120.000 3.000
MSS N2 C2 N1 120.000 3.000
MSS C2 N2 H2N2 120.000 3.000
MSS C2 N2 H2N1 120.000 3.000
MSS H2N2 N2 H2N1 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
MSS var_1 "C1'" "S1'" MOM1 "S2'" 0.000 20.000 1
MSS var_2 "C2'" "S2'" MOM1 "S1'" 0.000 20.000 1
MSS var_3 MOM1 "S2'" "C2'" "C3'" 180.000 20.000 1
MSS var_4 "S2'" "C2'" "C1'" C6 180.000 20.000 1
MSS var_5 "C2'" "C1'" "S1'" MOM1 0.000 20.000 1
MSS var_6 "C2'" "C1'" C6 N5 120.000 20.000 3
MSS var_7 "C1'" C6 C7 "O3'" 60.000 20.000 3
MSS var_8 "S2'" "C2'" "C3'" "O3'" 180.000 20.000 3
MSS var_9 "C2'" "C3'" "C4'" "O4'" 178.346 20.000 3
MSS var_10 "C3'" "C4'" "O4'" P -164.173 20.000 1
MSS var_11 "C4'" "O4'" P O1P 53.913 20.000 1
MSS var_12 "C2'" "C3'" "O3'" C7 30.000 20.000 1
MSS var_13 "C3'" "O3'" C7 N8 180.000 20.000 1
MSS var_14 "O3'" C7 N8 C10 90.000 20.000 3
MSS var_15 C7 N8 C10 C9 0.000 20.000 1
MSS CONST_1 N8 C10 N1 C2 180.000 0.000 0
MSS CONST_2 C10 N1 C2 N3 0.000 0.000 0
MSS CONST_3 N8 C10 C9 C4 180.000 0.000 0
MSS var_16 C10 C9 N5 C6 30.000 20.000 1
MSS var_17 C9 N5 C6 "C1'" 180.000 20.000 3
MSS CONST_4 C10 C9 C4 N3 0.000 0.000 0
MSS CONST_5 C9 C4 N3 C2 0.000 0.000 0
MSS CONST_6 C4 N3 C2 N2 180.000 0.000 0
MSS CONST_7 N3 C2 N2 H2N1 -1.353 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
MSS chir_01 C6 N5 C7 "C1'" positiv
. . . . .
MSS chir_02 C7 C6 N8 "O3'" positiv
. . . . .
MSS chir_03 "C3'" "C2'" "O3'" "C4'" positiv
. . . . .
MSS chir_04 MOM1 "S1'" . OM1 cross3
"S2'" . . . .
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
MSS plan-1 N1 0.020
MSS plan-1 C2 0.020
MSS plan-1 C10 0.020
MSS plan-1 N3 0.020
MSS plan-1 C4 0.020
MSS plan-1 C9 0.020
MSS plan-1 N2 0.020
MSS plan-1 H3 0.020
MSS plan-1 O4 0.020
MSS plan-1 N5 0.020
MSS plan-1 N8 0.020
MSS plan-1 H2N2 0.020
MSS plan-1 H2N1 0.020
MSS plan-1 H5 0.020
MSS plan-1 H8 0.020
MSS plan-2 N2 0.020
MSS plan-2 C2 0.020
MSS plan-2 H2N1 0.020
MSS plan-2 H2N2 0.020
MSS plan-3 N5 0.020
MSS plan-3 C6 0.020
MSS plan-3 C9 0.020
MSS plan-3 H5 0.020
MSS plan-4 N8 0.020
MSS plan-4 C7 0.020
MSS plan-4 C10 0.020
MSS plan-4 H8 0.020
MSS plan-5 "C1'" 0.020
MSS plan-5 C6 0.020
MSS plan-5 "S1'" 0.020
MSS plan-5 "C2'" 0.020
MSS plan-6 "C2'" 0.020
MSS plan-6 "C1'" 0.020
MSS plan-6 "S2'" 0.020
MSS plan-6 "C3'" 0.020
# ------------------------------------------------------
|
