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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
H2P H2P 'HEPTULOSE-2-PHOSPHATE ' pyranose 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H2P
#
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
H2P C1 C CT 0.000 0.000 0.000 0.000
H2P C7 C CH3 0.000 1.072 -0.654 0.875
H2P H73 H H 0.000 1.583 -1.395 0.315
H2P H72 H H 0.000 1.763 0.081 1.199
H2P H71 H H 0.000 0.615 -1.104 1.719
H2P O1 O O2 0.000 -0.436 1.214 0.613
H2P P P P 0.000 -0.875 0.844 2.118
H2P OP1 O OP -0.666 0.346 0.444 2.916
H2P OP2 O OP -0.666 -1.527 2.047 2.763
H2P OP3 O OP -0.666 -1.858 -0.307 2.088
H2P O5 O O2 0.000 -1.107 -0.888 -0.134
H2P C5 C CH1 0.000 -2.150 -0.177 -0.798
H2P H5 H H 0.000 -2.341 0.769 -0.272
H2P C6 C CH2 0.000 -3.423 -1.025 -0.798
H2P H61 H H 0.000 -3.233 -1.966 -1.320
H2P H62 H H 0.000 -4.222 -0.482 -1.307
H2P O6 O OH1 0.000 -3.814 -1.297 0.549
H2P HO6 H H 0.000 -4.618 -1.833 0.549
H2P C4 C CH1 0.000 -1.739 0.117 -2.243
H2P H4 H H 0.000 -1.525 -0.827 -2.764
H2P O4 O OH1 0.000 -2.799 0.804 -2.911
H2P HO4 H H 0.000 -3.592 0.251 -2.909
H2P C3 C CH1 0.000 -0.482 0.995 -2.234
H2P H3 H H 0.000 -0.722 1.978 -1.807
H2P O3 O OH1 0.000 -0.001 1.156 -3.570
H2P HO3 H H 0.000 -0.684 1.578 -4.109
H2P C2 C CH1 0.000 0.589 0.310 -1.378
H2P H2 H H 0.000 0.904 -0.625 -1.862
H2P O2 O OH1 0.000 1.714 1.178 -1.235
H2P HO2 H H 0.000 2.080 1.378 -2.107
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
H2P C1 n/a O5 START
H2P C7 C1 H71 .
H2P H73 C7 . .
H2P H72 C7 . .
H2P H71 C7 . .
H2P O1 C1 P .
H2P P O1 OP3 .
H2P OP1 P . .
H2P OP2 P . .
H2P OP3 P . .
H2P O5 C1 . END
H2P C5 O5 C4 .
H2P H5 C5 . .
H2P C6 C5 O6 .
H2P H61 C6 . .
H2P H62 C6 . .
H2P O6 C6 HO6 .
H2P HO6 O6 . .
H2P C4 C5 C3 .
H2P H4 C4 . .
H2P O4 C4 HO4 .
H2P HO4 O4 . .
H2P C3 C4 C2 .
H2P H3 C3 . .
H2P O3 C3 HO3 .
H2P HO3 O3 . .
H2P C2 C3 O2 .
H2P H2 C2 . .
H2P O2 C2 HO2 .
H2P HO2 O2 . .
H2P C1 C2 . 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
H2P C1 C2 single 1.524 0.020
H2P C7 C1 single 1.524 0.020
H2P O1 C1 single 1.426 0.020
H2P O5 C1 single 1.426 0.020
H2P C2 C3 single 1.524 0.020
H2P O2 C2 single 1.432 0.020
H2P H2 C2 single 1.099 0.020
H2P C3 C4 single 1.524 0.020
H2P O3 C3 single 1.432 0.020
H2P H3 C3 single 1.099 0.020
H2P C4 C5 single 1.524 0.020
H2P O4 C4 single 1.432 0.020
H2P H4 C4 single 1.099 0.020
H2P C6 C5 single 1.524 0.020
H2P C5 O5 single 1.426 0.020
H2P H5 C5 single 1.099 0.020
H2P O6 C6 single 1.432 0.020
H2P H61 C6 single 1.092 0.020
H2P H62 C6 single 1.092 0.020
H2P H71 C7 single 1.059 0.020
H2P H72 C7 single 1.059 0.020
H2P H73 C7 single 1.059 0.020
H2P P O1 single 1.610 0.020
H2P HO2 O2 single 0.967 0.020
H2P HO3 O3 single 0.967 0.020
H2P HO4 O4 single 0.967 0.020
H2P HO6 O6 single 0.967 0.020
H2P OP1 P deloc 1.510 0.020
H2P OP2 P deloc 1.510 0.020
H2P OP3 P 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
H2P C7 C1 O1 109.470 3.000
H2P C7 C1 O5 109.470 3.000
H2P O1 C1 O5 109.500 3.000
H2P C7 C1 C2 111.000 3.000
H2P O1 C1 C2 109.470 3.000
H2P O5 C1 C2 109.470 3.000
H2P C1 C7 H73 109.470 3.000
H2P C1 C7 H72 109.470 3.000
H2P C1 C7 H71 109.470 3.000
H2P H73 C7 H72 109.470 3.000
H2P H73 C7 H71 109.470 3.000
H2P H72 C7 H71 109.470 3.000
H2P C1 O1 P 120.000 3.000
H2P O1 P OP1 108.200 3.000
H2P O1 P OP2 108.200 3.000
H2P O1 P OP3 108.200 3.000
H2P OP1 P OP2 119.900 3.000
H2P OP1 P OP3 119.900 3.000
H2P OP2 P OP3 119.900 3.000
H2P C1 O5 C5 111.800 3.000
H2P O5 C5 H5 109.470 3.000
H2P O5 C5 C6 109.470 3.000
H2P O5 C5 C4 109.470 3.000
H2P H5 C5 C6 108.340 3.000
H2P H5 C5 C4 108.340 3.000
H2P C6 C5 C4 111.000 3.000
H2P C5 C6 H61 109.470 3.000
H2P C5 C6 H62 109.470 3.000
H2P C5 C6 O6 109.470 3.000
H2P H61 C6 H62 107.900 3.000
H2P H61 C6 O6 109.470 3.000
H2P H62 C6 O6 109.470 3.000
H2P C6 O6 HO6 109.470 3.000
H2P C5 C4 H4 108.340 3.000
H2P C5 C4 O4 109.470 3.000
H2P C5 C4 C3 111.000 3.000
H2P H4 C4 O4 109.470 3.000
H2P H4 C4 C3 108.340 3.000
H2P O4 C4 C3 109.470 3.000
H2P C4 O4 HO4 109.470 3.000
H2P C4 C3 H3 108.340 3.000
H2P C4 C3 O3 109.470 3.000
H2P C4 C3 C2 111.000 3.000
H2P H3 C3 O3 109.470 3.000
H2P H3 C3 C2 108.340 3.000
H2P O3 C3 C2 109.470 3.000
H2P C3 O3 HO3 109.470 3.000
H2P C3 C2 H2 108.340 3.000
H2P C3 C2 O2 109.470 3.000
H2P C3 C2 C1 111.000 3.000
H2P H2 C2 O2 109.470 3.000
H2P H2 C2 C1 108.340 3.000
H2P O2 C2 C1 109.470 3.000
H2P C2 O2 HO2 109.470 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
H2P var_1 O5 C1 C7 H71 -44.447 20.000 1
H2P var_2 O5 C1 O1 P 66.297 20.000 1
H2P var_3 C1 O1 P OP3 -52.240 20.000 1
H2P var_4 C1 O5 C5 C4 60.000 20.000 1
H2P var_5 O5 C5 C6 O6 60.033 20.000 3
H2P var_6 C5 C6 O6 HO6 179.996 20.000 1
H2P var_7 O5 C5 C4 C3 -60.000 20.000 3
H2P var_8 C5 C4 O4 HO4 -60.053 20.000 1
H2P var_9 C5 C4 C3 C2 60.000 20.000 3
H2P var_10 C4 C3 O3 HO3 60.017 20.000 1
H2P var_11 C4 C3 C2 O2 180.000 20.000 3
H2P var_12 C3 C2 C1 O5 60.000 20.000 1
H2P var_13 C3 C2 O2 HO2 -60.034 20.000 1
H2P var_1 C5 O5 C1 C2 0.000 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
H2P chir_01 C1 C2 C7 O1 negativ
H2P chir_02 C2 C1 C3 O2 negativ
H2P chir_03 C3 C2 C4 O3 positiv
H2P chir_04 C4 C3 C5 O4 negativ
H2P chir_05 C5 C4 C6 O5 negativ
# ------------------------------------------------------
|
