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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
CNP CNP '2-PROPENYL-N-ACETYL-NEURAMIC ACID ' non-polymer 45 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CNP
#
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
CNP O10 O O 0.000 0.000 0.000 0.000
CNP C10 C C 0.000 -0.434 -1.015 -0.501
CNP C11 C CH3 0.000 0.508 -2.120 -0.900
CNP H113 H H 0.000 0.262 -3.004 -0.371
CNP H112 H H 0.000 0.424 -2.298 -1.941
CNP H111 H H 0.000 1.503 -1.838 -0.671
CNP N5 N NH1 0.000 -1.760 -1.154 -0.701
CNP HN5 H H 0.000 -2.121 -2.000 -1.118
CNP C5 C CH1 0.000 -2.677 -0.080 -0.313
CNP H5 H H 0.000 -2.164 0.888 -0.395
CNP C4 C CH1 0.000 -3.136 -0.295 1.133
CNP H4 H H 0.000 -3.553 -1.306 1.240
CNP O4 O OH1 0.000 -2.025 -0.139 2.019
CNP HO4 H H 0.000 -2.319 -0.276 2.930
CNP C3 C CH2 0.000 -4.213 0.743 1.466
CNP H32 H H 0.000 -3.774 1.743 1.462
CNP H31 H H 0.000 -4.633 0.535 2.452
CNP C6 C CH1 0.000 -3.899 -0.091 -1.233
CNP H6 H H 0.000 -4.422 -1.052 -1.133
CNP C7 C CH1 0.000 -3.447 0.093 -2.683
CNP H7 H H 0.000 -2.765 -0.723 -2.960
CNP C8 C CH1 0.000 -4.667 0.073 -3.604
CNP H8 H H 0.000 -5.348 0.889 -3.327
CNP C9 C CH2 0.000 -4.215 0.256 -5.054
CNP H91 H H 0.000 -3.537 -0.555 -5.328
CNP H92 H H 0.000 -3.697 1.212 -5.155
CNP O9 O OH1 0.000 -5.356 0.236 -5.915
CNP HO9 H H 0.000 -5.070 0.353 -6.831
CNP O8 O OH1 0.000 -5.343 -1.179 -3.471
CNP HO8 H H 0.000 -4.743 -1.896 -3.715
CNP O7 O OH1 0.000 -2.771 1.345 -2.816
CNP HO7 H H 0.000 -3.371 2.062 -2.572
CNP O6 O O2 0.000 -4.783 0.968 -0.875
CNP C2 C CT 0.000 -5.320 0.668 0.412
CNP C1 C C 0.000 -5.904 -0.720 0.398
CNP O1B O OC -0.500 -6.477 -1.147 -0.629
CNP O1A O OC -0.500 -5.817 -1.445 1.413
CNP C12 C CH2 0.000 -6.416 1.679 0.754
CNP H121 H H 0.000 -5.992 2.685 0.768
CNP H122 H H 0.000 -6.831 1.447 1.737
CNP C13 C C1 0.000 -7.508 1.606 -0.283
CNP H13 H H 0.000 -7.282 1.807 -1.317
CNP C14 C C2 0.000 -8.730 1.298 0.072
CNP H142 H H 0.000 -8.952 1.099 1.105
CNP H141 H H 0.000 -9.506 1.247 -0.671
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
CNP O10 n/a C10 START
CNP C10 O10 N5 .
CNP C11 C10 H111 .
CNP H113 C11 . .
CNP H112 C11 . .
CNP H111 C11 . .
CNP N5 C10 C5 .
CNP HN5 N5 . .
CNP C5 N5 C6 .
CNP H5 C5 . .
CNP C4 C5 C3 .
CNP H4 C4 . .
CNP O4 C4 HO4 .
CNP HO4 O4 . .
CNP C3 C4 H31 .
CNP H32 C3 . .
CNP H31 C3 . .
CNP C6 C5 O6 .
CNP H6 C6 . .
CNP C7 C6 O7 .
CNP H7 C7 . .
CNP C8 C7 O8 .
CNP H8 C8 . .
CNP C9 C8 O9 .
CNP H91 C9 . .
CNP H92 C9 . .
CNP O9 C9 HO9 .
CNP HO9 O9 . .
CNP O8 C8 HO8 .
CNP HO8 O8 . .
CNP O7 C7 HO7 .
CNP HO7 O7 . .
CNP O6 C6 C2 .
CNP C2 O6 C12 .
CNP C1 C2 O1A .
CNP O1B C1 . .
CNP O1A C1 . .
CNP C12 C2 C13 .
CNP H121 C12 . .
CNP H122 C12 . .
CNP C13 C12 C14 .
CNP H13 C13 . .
CNP C14 C13 H141 .
CNP H142 C14 . .
CNP H141 C14 . END
CNP C2 C3 . 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
CNP O1A C1 deloc 1.250 0.020
CNP O1B C1 deloc 1.250 0.020
CNP C1 C2 single 1.507 0.020
CNP C12 C2 single 1.524 0.020
CNP C2 C3 single 1.524 0.020
CNP C2 O6 single 1.426 0.020
CNP C13 C12 single 1.510 0.020
CNP H121 C12 single 1.092 0.020
CNP H122 C12 single 1.092 0.020
CNP C14 C13 double 1.320 0.020
CNP H13 C13 single 1.077 0.020
CNP H141 C14 single 1.077 0.020
CNP H142 C14 single 1.077 0.020
CNP C3 C4 single 1.524 0.020
CNP H31 C3 single 1.092 0.020
CNP H32 C3 single 1.092 0.020
CNP O4 C4 single 1.432 0.020
CNP C4 C5 single 1.524 0.020
CNP H4 C4 single 1.099 0.020
CNP HO4 O4 single 0.967 0.020
CNP C5 N5 single 1.450 0.020
CNP C6 C5 single 1.524 0.020
CNP H5 C5 single 1.099 0.020
CNP N5 C10 single 1.330 0.020
CNP HN5 N5 single 1.010 0.020
CNP C10 O10 double 1.220 0.020
CNP C11 C10 single 1.500 0.020
CNP H111 C11 single 1.059 0.020
CNP H112 C11 single 1.059 0.020
CNP H113 C11 single 1.059 0.020
CNP O6 C6 single 1.426 0.020
CNP C7 C6 single 1.524 0.020
CNP H6 C6 single 1.099 0.020
CNP O7 C7 single 1.432 0.020
CNP C8 C7 single 1.524 0.020
CNP H7 C7 single 1.099 0.020
CNP HO7 O7 single 0.967 0.020
CNP O8 C8 single 1.432 0.020
CNP C9 C8 single 1.524 0.020
CNP H8 C8 single 1.099 0.020
CNP HO8 O8 single 0.967 0.020
CNP O9 C9 single 1.432 0.020
CNP H91 C9 single 1.092 0.020
CNP H92 C9 single 1.092 0.020
CNP HO9 O9 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
CNP O10 C10 C11 123.000 3.000
CNP O10 C10 N5 123.000 3.000
CNP C11 C10 N5 116.500 3.000
CNP C10 C11 H113 109.470 3.000
CNP C10 C11 H112 109.470 3.000
CNP C10 C11 H111 109.470 3.000
CNP H113 C11 H112 109.470 3.000
CNP H113 C11 H111 109.470 3.000
CNP H112 C11 H111 109.470 3.000
CNP C10 N5 HN5 120.000 3.000
CNP C10 N5 C5 121.500 3.000
CNP HN5 N5 C5 118.500 3.000
CNP N5 C5 H5 108.550 3.000
CNP N5 C5 C4 110.000 3.000
CNP N5 C5 C6 110.000 3.000
CNP H5 C5 C4 108.340 3.000
CNP H5 C5 C6 108.340 3.000
CNP C4 C5 C6 111.000 3.000
CNP C5 C4 H4 108.340 3.000
CNP C5 C4 O4 109.470 3.000
CNP C5 C4 C3 111.000 3.000
CNP H4 C4 O4 109.470 3.000
CNP H4 C4 C3 108.340 3.000
CNP O4 C4 C3 109.470 3.000
CNP C4 O4 HO4 109.470 3.000
CNP C4 C3 H32 109.470 3.000
CNP C4 C3 H31 109.470 3.000
CNP C4 C3 C2 111.000 3.000
CNP H32 C3 H31 107.900 3.000
CNP H32 C3 C2 109.470 3.000
CNP H31 C3 C2 109.470 3.000
CNP C5 C6 H6 108.340 3.000
CNP C5 C6 C7 111.000 3.000
CNP C5 C6 O6 109.470 3.000
CNP H6 C6 C7 108.340 3.000
CNP H6 C6 O6 109.470 3.000
CNP C7 C6 O6 109.470 3.000
CNP C6 C7 H7 108.340 3.000
CNP C6 C7 C8 111.000 3.000
CNP C6 C7 O7 109.470 3.000
CNP H7 C7 C8 108.340 3.000
CNP H7 C7 O7 109.470 3.000
CNP C8 C7 O7 109.470 3.000
CNP C7 C8 H8 108.340 3.000
CNP C7 C8 C9 111.000 3.000
CNP C7 C8 O8 109.470 3.000
CNP H8 C8 C9 108.340 3.000
CNP H8 C8 O8 109.470 3.000
CNP C9 C8 O8 109.470 3.000
CNP C8 C9 H91 109.470 3.000
CNP C8 C9 H92 109.470 3.000
CNP C8 C9 O9 109.470 3.000
CNP H91 C9 H92 107.900 3.000
CNP H91 C9 O9 109.470 3.000
CNP H92 C9 O9 109.470 3.000
CNP C9 O9 HO9 109.470 3.000
CNP C8 O8 HO8 109.470 3.000
CNP C7 O7 HO7 109.470 3.000
CNP C6 O6 C2 111.800 3.000
CNP O6 C2 C1 109.470 3.000
CNP O6 C2 C12 109.470 3.000
CNP O6 C2 C3 109.470 3.000
CNP C1 C2 C12 109.470 3.000
CNP C1 C2 C3 109.470 3.000
CNP C12 C2 C3 111.000 3.000
CNP C2 C1 O1B 118.500 3.000
CNP C2 C1 O1A 118.500 3.000
CNP O1B C1 O1A 123.000 3.000
CNP C2 C12 H121 109.470 3.000
CNP C2 C12 H122 109.470 3.000
CNP C2 C12 C13 109.470 3.000
CNP H121 C12 H122 107.900 3.000
CNP H121 C12 C13 109.470 3.000
CNP H122 C12 C13 109.470 3.000
CNP C12 C13 H13 120.000 3.000
CNP C12 C13 C14 120.000 3.000
CNP H13 C13 C14 120.000 3.000
CNP C13 C14 H142 120.000 3.000
CNP C13 C14 H141 120.000 3.000
CNP H142 C14 H141 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
CNP var_1 O10 C10 C11 H111 0.031 20.000 1
CNP CONST_1 O10 C10 N5 C5 0.000 0.000 0
CNP var_2 C10 N5 C5 C6 150.211 20.000 3
CNP var_3 N5 C5 C4 C3 180.000 20.000 3
CNP var_4 C5 C4 O4 HO4 179.986 20.000 1
CNP var_5 C5 C4 C3 C2 60.000 20.000 3
CNP var_6 N5 C5 C6 O6 180.000 20.000 3
CNP var_7 C5 C6 C7 O7 -60.389 20.000 3
CNP var_8 C6 C7 C8 O8 -59.982 20.000 3
CNP var_9 C7 C8 C9 O9 180.000 20.000 3
CNP var_10 C8 C9 O9 HO9 179.958 20.000 1
CNP var_11 C7 C8 O8 HO8 -60.078 20.000 1
CNP var_12 C6 C7 O7 HO7 -60.002 20.000 1
CNP var_13 C5 C6 O6 C2 -60.000 20.000 1
CNP var_14 C6 O6 C2 C12 180.000 20.000 1
CNP var_15 O6 C2 C3 C4 -60.000 20.000 1
CNP var_16 O6 C2 C1 O1A 144.136 20.000 1
CNP var_17 O6 C2 C12 C13 59.698 20.000 1
CNP var_18 C2 C12 C13 C14 119.969 20.000 1
CNP CONST_2 C12 C13 C14 H141 -179.987 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
CNP chir_01 C2 C1 C12 C3 negativ
CNP chir_02 C4 C3 O4 C5 positiv
CNP chir_03 C5 C4 N5 C6 negativ
CNP chir_04 C6 C5 O6 C7 negativ
CNP chir_05 C7 C6 O7 C8 positiv
CNP chir_06 C8 C7 O8 C9 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
CNP plan-1 C1 0.020
CNP plan-1 O1A 0.020
CNP plan-1 O1B 0.020
CNP plan-1 C2 0.020
CNP plan-2 C13 0.020
CNP plan-2 C12 0.020
CNP plan-2 C14 0.020
CNP plan-2 H13 0.020
CNP plan-2 H141 0.020
CNP plan-2 H142 0.020
CNP plan-3 N5 0.020
CNP plan-3 C5 0.020
CNP plan-3 C10 0.020
CNP plan-3 HN5 0.020
CNP plan-4 C10 0.020
CNP plan-4 N5 0.020
CNP plan-4 O10 0.020
CNP plan-4 C11 0.020
CNP plan-4 HN5 0.020
# ------------------------------------------------------
|
