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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
M0N M0N '(1-HYDROXY-2-IMIDAZO[1,2-A]PYRIDIN-3' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M0N
#
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
M0N O6 O O 0.000 0.000 0.000 0.000
M0N P2 P P 0.000 -0.863 -1.119 0.501
M0N O5 O OH1 0.000 -0.310 -1.845 1.836
M0N HO5 H H 0.000 0.603 -2.165 1.871
M0N O4 O OH1 0.000 -1.067 -2.352 -0.524
M0N HO4 H H 0.000 -0.299 -2.770 -0.940
M0N C9 C CT 0.000 -2.576 -0.662 0.945
M0N O O OH1 0.000 -2.402 0.345 1.941
M0N HO H H 0.000 -1.930 -0.030 2.697
M0N P1 P P 0.000 -3.658 -1.894 1.802
M0N O3 O O 0.000 -4.099 -3.026 0.921
M0N O1 O OH1 0.000 -2.797 -2.330 3.099
M0N HO1 H H 0.000 -3.134 -3.011 3.699
M0N O2 O OH1 0.000 -4.850 -1.003 2.432
M0N HO2 H H 0.000 -5.579 -1.431 2.905
M0N C8 C CH2 0.000 -3.382 -0.072 -0.237
M0N H81 H H 0.000 -4.354 0.219 0.166
M0N H82 H H 0.000 -3.515 -0.883 -0.956
M0N C2 C CR5 0.000 -2.745 1.112 -0.925
M0N N2 N NR56 0.000 -2.973 2.387 -0.540
M0N C7 C CR56 0.000 -2.220 3.180 -1.403
M0N N1 N NRD5 0.000 -1.562 2.443 -2.274
M0N C1 C CR15 0.000 -1.892 1.146 -1.974
M0N H1 H H 0.000 -1.523 0.275 -2.501
M0N C3 C CR16 0.000 -3.768 2.902 0.481
M0N H3 H H 0.000 -4.334 2.239 1.123
M0N C4 C CR16 0.000 -3.824 4.232 0.657
M0N H4 H H 0.000 -4.435 4.657 1.443
M0N C5 C CR16 0.000 -3.052 5.094 -0.224
M0N H5 H H 0.000 -3.095 6.167 -0.084
M0N C6 C CR16 0.000 -2.284 4.590 -1.209
M0N H6 H H 0.000 -1.718 5.254 -1.852
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
M0N O6 n/a P2 START
M0N P2 O6 C9 .
M0N O5 P2 HO5 .
M0N HO5 O5 . .
M0N O4 P2 HO4 .
M0N HO4 O4 . .
M0N C9 P2 C8 .
M0N O C9 HO .
M0N HO O . .
M0N P1 C9 O2 .
M0N O3 P1 . .
M0N O1 P1 HO1 .
M0N HO1 O1 . .
M0N O2 P1 HO2 .
M0N HO2 O2 . .
M0N C8 C9 C2 .
M0N H81 C8 . .
M0N H82 C8 . .
M0N C2 C8 N2 .
M0N N2 C2 C3 .
M0N C7 N2 N1 .
M0N N1 C7 C1 .
M0N C1 N1 H1 .
M0N H1 C1 . .
M0N C3 N2 C4 .
M0N H3 C3 . .
M0N C4 C3 C5 .
M0N H4 C4 . .
M0N C5 C4 C6 .
M0N H5 C5 . .
M0N C6 C5 H6 .
M0N H6 C6 . END
M0N C2 C1 . ADD
M0N C7 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
M0N O C9 single 1.432 0.020
M0N HO O single 0.967 0.020
M0N C9 P2 single 1.812 0.020
M0N C8 C9 single 1.524 0.020
M0N P1 C9 single 1.812 0.020
M0N C2 C8 single 1.510 0.020
M0N H81 C8 single 1.092 0.020
M0N H82 C8 single 1.092 0.020
M0N C2 C1 double 1.387 0.020
M0N N2 C2 single 1.337 0.020
M0N C1 N1 single 1.350 0.020
M0N H1 C1 single 1.083 0.020
M0N N1 C7 double 1.350 0.020
M0N C7 N2 single 1.337 0.020
M0N C7 C6 single 1.390 0.020
M0N C6 C5 double 1.390 0.020
M0N H6 C6 single 1.083 0.020
M0N C5 C4 single 1.390 0.020
M0N H5 C5 single 1.083 0.020
M0N C4 C3 double 1.390 0.020
M0N H4 C4 single 1.083 0.020
M0N C3 N2 single 1.337 0.020
M0N H3 C3 single 1.083 0.020
M0N O3 P1 double 1.480 0.020
M0N O1 P1 single 1.610 0.020
M0N O2 P1 single 1.610 0.020
M0N HO2 O2 single 0.967 0.020
M0N HO1 O1 single 0.967 0.020
M0N P2 O6 double 1.480 0.020
M0N O5 P2 single 1.610 0.020
M0N O4 P2 single 1.610 0.020
M0N HO5 O5 single 0.967 0.020
M0N HO4 O4 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
M0N O6 P2 O5 109.500 3.000
M0N O6 P2 O4 109.500 3.000
M0N O6 P2 C9 109.500 3.000
M0N O5 P2 O4 109.500 3.000
M0N O5 P2 C9 109.500 3.000
M0N O4 P2 C9 109.500 3.000
M0N P2 O5 HO5 120.000 3.000
M0N P2 O4 HO4 120.000 3.000
M0N P2 C9 O 109.500 3.000
M0N P2 C9 P1 109.500 3.000
M0N P2 C9 C8 109.500 3.000
M0N O C9 P1 109.500 3.000
M0N O C9 C8 109.470 3.000
M0N P1 C9 C8 109.500 3.000
M0N C9 O HO 109.470 3.000
M0N C9 P1 O3 109.500 3.000
M0N C9 P1 O1 109.500 3.000
M0N C9 P1 O2 109.500 3.000
M0N O3 P1 O1 109.500 3.000
M0N O3 P1 O2 109.500 3.000
M0N O1 P1 O2 109.500 3.000
M0N P1 O1 HO1 120.000 3.000
M0N P1 O2 HO2 120.000 3.000
M0N C9 C8 H81 109.470 3.000
M0N C9 C8 H82 109.470 3.000
M0N C9 C8 C2 109.470 3.000
M0N H81 C8 H82 107.900 3.000
M0N H81 C8 C2 109.470 3.000
M0N H82 C8 C2 109.470 3.000
M0N C8 C2 N2 126.000 3.000
M0N C8 C2 C1 126.000 3.000
M0N N2 C2 C1 108.000 3.000
M0N C2 N2 C7 108.000 3.000
M0N C2 N2 C3 132.000 3.000
M0N C7 N2 C3 120.000 3.000
M0N N2 C7 N1 108.000 3.000
M0N N2 C7 C6 120.000 3.000
M0N N1 C7 C6 132.000 3.000
M0N C7 N1 C1 108.000 3.000
M0N N1 C1 H1 126.000 3.000
M0N N1 C1 C2 108.000 3.000
M0N H1 C1 C2 126.000 3.000
M0N N2 C3 H3 120.000 3.000
M0N N2 C3 C4 120.000 3.000
M0N H3 C3 C4 120.000 3.000
M0N C3 C4 H4 120.000 3.000
M0N C3 C4 C5 120.000 3.000
M0N H4 C4 C5 120.000 3.000
M0N C4 C5 H5 120.000 3.000
M0N C4 C5 C6 120.000 3.000
M0N H5 C5 C6 120.000 3.000
M0N C5 C6 H6 120.000 3.000
M0N C5 C6 C7 120.000 3.000
M0N H6 C6 C7 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
M0N var_1 O6 P2 O5 HO5 -51.428 20.000 1
M0N var_2 O6 P2 O4 HO4 50.853 20.000 1
M0N var_3 O6 P2 C9 C8 60.012 20.000 1
M0N var_4 P2 C9 O HO -61.283 20.000 1
M0N var_5 P2 C9 P1 O2 162.268 20.000 1
M0N var_6 C9 P1 O1 HO1 -176.978 20.000 1
M0N var_7 C9 P1 O2 HO2 177.196 20.000 1
M0N var_8 P2 C9 C8 C2 -54.658 20.000 1
M0N var_9 C9 C8 C2 N2 -89.980 20.000 2
M0N CONST_1 C8 C2 C1 N1 180.000 0.000 0
M0N CONST_2 C8 C2 N2 C3 0.000 0.000 0
M0N CONST_3 C2 N2 C7 N1 0.000 0.000 0
M0N CONST_4 N2 C7 C6 C5 0.000 0.000 0
M0N CONST_5 N2 C7 N1 C1 0.000 0.000 0
M0N CONST_6 C7 N1 C1 C2 0.000 0.000 0
M0N CONST_7 C2 N2 C3 C4 180.000 0.000 0
M0N CONST_8 N2 C3 C4 C5 0.000 0.000 0
M0N CONST_9 C3 C4 C5 C6 0.000 0.000 0
M0N CONST_10 C4 C5 C6 C7 0.000 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
M0N chir_01 C9 O C8 P1 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
M0N plan-1 C2 0.020
M0N plan-1 C8 0.020
M0N plan-1 C1 0.020
M0N plan-1 N2 0.020
M0N plan-1 N1 0.020
M0N plan-1 H1 0.020
M0N plan-1 C7 0.020
M0N plan-1 C6 0.020
M0N plan-1 C5 0.020
M0N plan-1 C4 0.020
M0N plan-1 C3 0.020
M0N plan-1 H6 0.020
M0N plan-1 H5 0.020
M0N plan-1 H4 0.020
M0N plan-1 H3 0.020
# ------------------------------------------------------
|
