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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
M2P M2P 'D-MANNITOL-1,6-DIPHOSPHATE ' non-polymer 32 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_M2P
#
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
M2P O61 O OP -0.666 0.000 0.000 0.000
M2P P6 P P 0.000 -0.435 -0.788 1.216
M2P O62 O OP -0.666 -0.428 0.114 2.431
M2P O63 O OP -0.666 0.520 -1.940 1.439
M2P O6 O O2 0.000 -1.921 -1.360 0.982
M2P C6 C CH2 0.000 -2.749 -0.241 0.663
M2P H61 H H 0.000 -2.372 0.244 -0.240
M2P H62A H H 0.000 -2.733 0.471 1.491
M2P C5 C CH1 0.000 -4.183 -0.718 0.426
M2P H5 H H 0.000 -4.186 -1.501 -0.345
M2P O5 O OH1 0.000 -4.716 -1.247 1.643
M2P HO5 H H 0.000 -4.713 -0.558 2.321
M2P C4 C CH1 0.000 -5.044 0.459 -0.037
M2P H4 H H 0.000 -5.040 1.242 0.735
M2P O4 O OH1 0.000 -4.512 0.988 -1.254
M2P HO4 H H 0.000 -4.515 0.299 -1.932
M2P C3 C CH1 0.000 -6.478 -0.018 -0.273
M2P H3 H H 0.000 -6.918 -0.342 0.680
M2P O3 O OH1 0.000 -6.470 -1.114 -1.190
M2P HO3 H H 0.000 -6.083 -0.828 -2.029
M2P C2 C CH1 0.000 -7.308 1.128 -0.854
M2P H2 H H 0.000 -6.868 1.451 -1.808
M2P O2 O OH1 0.000 -7.315 2.224 0.063
M2P HO2 H H 0.000 -7.703 1.939 0.901
M2P C1 C CH2 0.000 -8.742 0.650 -1.091
M2P H11A H H 0.000 -9.208 0.411 -0.132
M2P H12 H H 0.000 -8.728 -0.242 -1.720
M2P O1 O O2 0.000 -9.487 1.682 -1.740
M2P P1 P P 0.000 -10.978 1.115 -1.957
M2P O12 O OP -0.666 -11.542 0.662 -0.628
M2P O13 O OP -0.666 -11.854 2.206 -2.531
M2P O11 O OP -0.666 -10.938 -0.056 -2.914
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
M2P O61 n/a P6 START
M2P P6 O61 O6 .
M2P O62 P6 . .
M2P O63 P6 . .
M2P O6 P6 C6 .
M2P C6 O6 C5 .
M2P H61 C6 . .
M2P H62A C6 . .
M2P C5 C6 C4 .
M2P H5 C5 . .
M2P O5 C5 HO5 .
M2P HO5 O5 . .
M2P C4 C5 C3 .
M2P H4 C4 . .
M2P O4 C4 HO4 .
M2P HO4 O4 . .
M2P C3 C4 C2 .
M2P H3 C3 . .
M2P O3 C3 HO3 .
M2P HO3 O3 . .
M2P C2 C3 C1 .
M2P H2 C2 . .
M2P O2 C2 HO2 .
M2P HO2 O2 . .
M2P C1 C2 O1 .
M2P H11A C1 . .
M2P H12 C1 . .
M2P O1 C1 P1 .
M2P P1 O1 O11 .
M2P O12 P1 . .
M2P O13 P1 . .
M2P O11 P1 . END
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
M2P C1 C2 single 1.524 0.020
M2P O1 C1 single 1.426 0.020
M2P H11A C1 single 1.092 0.020
M2P H12 C1 single 1.092 0.020
M2P C5 C6 single 1.524 0.020
M2P C4 C5 single 1.524 0.020
M2P O5 C5 single 1.432 0.020
M2P H5 C5 single 1.099 0.020
M2P C6 O6 single 1.426 0.020
M2P H61 C6 single 1.092 0.020
M2P H62A C6 single 1.092 0.020
M2P C3 C4 single 1.524 0.020
M2P O4 C4 single 1.432 0.020
M2P H4 C4 single 1.099 0.020
M2P C2 C3 single 1.524 0.020
M2P O3 C3 single 1.432 0.020
M2P H3 C3 single 1.099 0.020
M2P O2 C2 single 1.432 0.020
M2P H2 C2 single 1.099 0.020
M2P O12 P1 deloc 1.510 0.020
M2P O13 P1 deloc 1.510 0.020
M2P O11 P1 deloc 1.510 0.020
M2P P1 O1 single 1.610 0.020
M2P HO2 O2 single 0.967 0.020
M2P HO3 O3 single 0.967 0.020
M2P HO4 O4 single 0.967 0.020
M2P HO5 O5 single 0.967 0.020
M2P O6 P6 single 1.610 0.020
M2P O62 P6 deloc 1.510 0.020
M2P O63 P6 deloc 1.510 0.020
M2P P6 O61 deloc 1.510 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
M2P O61 P6 O62 119.900 3.000
M2P O61 P6 O63 119.900 3.000
M2P O61 P6 O6 108.200 3.000
M2P O62 P6 O63 119.900 3.000
M2P O62 P6 O6 108.200 3.000
M2P O63 P6 O6 108.200 3.000
M2P P6 O6 C6 120.500 3.000
M2P O6 C6 H61 109.470 3.000
M2P O6 C6 H62A 109.470 3.000
M2P O6 C6 C5 109.470 3.000
M2P H61 C6 H62A 107.900 3.000
M2P H61 C6 C5 109.470 3.000
M2P H62A C6 C5 109.470 3.000
M2P C6 C5 H5 108.340 3.000
M2P C6 C5 O5 109.470 3.000
M2P C6 C5 C4 111.000 3.000
M2P H5 C5 O5 109.470 3.000
M2P H5 C5 C4 108.340 3.000
M2P O5 C5 C4 109.470 3.000
M2P C5 O5 HO5 109.470 3.000
M2P C5 C4 H4 108.340 3.000
M2P C5 C4 O4 109.470 3.000
M2P C5 C4 C3 111.000 3.000
M2P H4 C4 O4 109.470 3.000
M2P H4 C4 C3 108.340 3.000
M2P O4 C4 C3 109.470 3.000
M2P C4 O4 HO4 109.470 3.000
M2P C4 C3 H3 108.340 3.000
M2P C4 C3 O3 109.470 3.000
M2P C4 C3 C2 111.000 3.000
M2P H3 C3 O3 109.470 3.000
M2P H3 C3 C2 108.340 3.000
M2P O3 C3 C2 109.470 3.000
M2P C3 O3 HO3 109.470 3.000
M2P C3 C2 H2 108.340 3.000
M2P C3 C2 O2 109.470 3.000
M2P C3 C2 C1 111.000 3.000
M2P H2 C2 O2 109.470 3.000
M2P H2 C2 C1 108.340 3.000
M2P O2 C2 C1 109.470 3.000
M2P C2 O2 HO2 109.470 3.000
M2P C2 C1 H11A 109.470 3.000
M2P C2 C1 H12 109.470 3.000
M2P C2 C1 O1 109.470 3.000
M2P H11A C1 H12 107.900 3.000
M2P H11A C1 O1 109.470 3.000
M2P H12 C1 O1 109.470 3.000
M2P C1 O1 P1 120.500 3.000
M2P O1 P1 O12 108.200 3.000
M2P O1 P1 O13 108.200 3.000
M2P O1 P1 O11 108.200 3.000
M2P O12 P1 O13 119.900 3.000
M2P O12 P1 O11 119.900 3.000
M2P O13 P1 O11 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
M2P var_1 O61 P6 O6 C6 -55.000 20.000 1
M2P var_2 P6 O6 C6 C5 179.970 20.000 1
M2P var_3 O6 C6 C5 C4 -175.004 20.000 3
M2P var_4 C6 C5 O5 HO5 59.983 20.000 1
M2P var_5 C6 C5 C4 C3 180.000 20.000 3
M2P var_6 C5 C4 O4 HO4 59.993 20.000 1
M2P var_7 C5 C4 C3 C2 -175.013 20.000 3
M2P var_8 C4 C3 O3 HO3 -60.047 20.000 1
M2P var_9 C4 C3 C2 C1 180.000 20.000 3
M2P var_10 C3 C2 O2 HO2 -60.026 20.000 1
M2P var_11 C3 C2 C1 O1 -175.010 20.000 3
M2P var_12 C2 C1 O1 P1 179.990 20.000 1
M2P var_13 C1 O1 P1 O11 -64.972 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
M2P chir_01 C5 C6 C4 O5 positiv
M2P chir_02 C4 C5 C3 O4 positiv
M2P chir_03 C3 C4 C2 O3 negativ
M2P chir_04 C2 C1 C3 O2 positiv
# ------------------------------------------------------
|
