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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
26P 26P '2-AMINO-6-OXOPIMELIC ACID ' non-polymer 22 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_26P
#
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
26P O72 O OC -0.500 0.000 0.000 0.000
26P C7 C C 0.000 -1.186 -0.176 -0.356
26P O71 O OC -0.500 -1.438 -0.574 -1.515
26P C6 C C 0.000 -2.300 0.085 0.600
26P O6 O O 0.000 -2.057 0.469 1.718
26P C5 C CH2 0.000 -3.728 -0.128 0.171
26P H51 H H 0.000 -3.868 -1.171 -0.120
26P H52 H H 0.000 -3.951 0.519 -0.680
26P C4 C CH2 0.000 -4.666 0.210 1.330
26P H41 H H 0.000 -4.524 1.253 1.621
26P H42 H H 0.000 -4.440 -0.437 2.180
26P C3 C CH2 0.000 -6.115 -0.007 0.895
26P H31 H H 0.000 -6.255 -1.050 0.605
26P H32 H H 0.000 -6.338 0.640 0.044
26P C2 C CH1 0.000 -7.053 0.332 2.055
26P H2 H H 0.000 -6.911 1.382 2.346
26P N2 N NH2 0.000 -6.750 -0.538 3.199
26P HN22 H H 0.000 -6.462 -0.137 4.084
26P HN21 H H 0.000 -6.828 -1.544 3.110
26P C1 C C 0.000 -8.482 0.118 1.626
26P O11 O OC -0.500 -9.023 -0.998 1.789
26P O12 O OC -0.500 -9.126 1.056 1.106
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
26P O72 n/a C7 START
26P C7 O72 C6 .
26P O71 C7 . .
26P C6 C7 C5 .
26P O6 C6 . .
26P C5 C6 C4 .
26P H51 C5 . .
26P H52 C5 . .
26P C4 C5 C3 .
26P H41 C4 . .
26P H42 C4 . .
26P C3 C4 C2 .
26P H31 C3 . .
26P H32 C3 . .
26P C2 C3 C1 .
26P H2 C2 . .
26P N2 C2 HN21 .
26P HN22 N2 . .
26P HN21 N2 . .
26P C1 C2 O12 .
26P O11 C1 . .
26P O12 C1 . 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
26P O11 C1 deloc 1.250 0.020
26P O12 C1 deloc 1.250 0.020
26P C1 C2 single 1.500 0.020
26P N2 C2 single 1.450 0.020
26P C2 C3 single 1.524 0.020
26P H2 C2 single 1.099 0.020
26P HN21 N2 single 1.010 0.020
26P HN22 N2 single 1.010 0.020
26P C3 C4 single 1.524 0.020
26P H31 C3 single 1.092 0.020
26P H32 C3 single 1.092 0.020
26P C4 C5 single 1.524 0.020
26P H41 C4 single 1.092 0.020
26P H42 C4 single 1.092 0.020
26P C5 C6 single 1.510 0.020
26P H51 C5 single 1.092 0.020
26P H52 C5 single 1.092 0.020
26P O6 C6 double 1.220 0.020
26P C6 C7 single 1.460 0.020
26P O71 C7 deloc 1.250 0.020
26P C7 O72 deloc 1.250 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
26P O72 C7 O71 123.000 3.000
26P O72 C7 C6 120.000 3.000
26P O71 C7 C6 120.000 3.000
26P C7 C6 O6 120.500 3.000
26P C7 C6 C5 120.000 3.000
26P O6 C6 C5 120.500 3.000
26P C6 C5 H51 109.470 3.000
26P C6 C5 H52 109.470 3.000
26P C6 C5 C4 109.470 3.000
26P H51 C5 H52 107.900 3.000
26P H51 C5 C4 109.470 3.000
26P H52 C5 C4 109.470 3.000
26P C5 C4 H41 109.470 3.000
26P C5 C4 H42 109.470 3.000
26P C5 C4 C3 111.000 3.000
26P H41 C4 H42 107.900 3.000
26P H41 C4 C3 109.470 3.000
26P H42 C4 C3 109.470 3.000
26P C4 C3 H31 109.470 3.000
26P C4 C3 H32 109.470 3.000
26P C4 C3 C2 111.000 3.000
26P H31 C3 H32 107.900 3.000
26P H31 C3 C2 109.470 3.000
26P H32 C3 C2 109.470 3.000
26P C3 C2 H2 108.340 3.000
26P C3 C2 N2 109.470 3.000
26P C3 C2 C1 109.470 3.000
26P H2 C2 N2 109.470 3.000
26P H2 C2 C1 108.810 3.000
26P N2 C2 C1 109.470 3.000
26P C2 N2 HN22 120.000 3.000
26P C2 N2 HN21 120.000 3.000
26P HN22 N2 HN21 120.000 3.000
26P C2 C1 O11 118.500 3.000
26P C2 C1 O12 118.500 3.000
26P O11 C1 O12 123.000 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
26P var_1 O72 C7 C6 C5 -179.988 20.000 1
26P var_2 C7 C6 C5 C4 -179.977 20.000 3
26P var_3 C6 C5 C4 C3 -179.978 20.000 3
26P var_4 C5 C4 C3 C2 -179.962 20.000 3
26P var_5 C4 C3 C2 C1 -179.984 20.000 3
26P var_6 C3 C2 N2 HN21 -60.009 20.000 1
26P var_7 C3 C2 C1 O12 -89.971 20.000 3
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
26P chir_01 C2 C1 N2 C3 negativ
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
26P plan-1 C1 0.020
26P plan-1 O11 0.020
26P plan-1 O12 0.020
26P plan-1 C2 0.020
26P plan-2 N2 0.020
26P plan-2 C2 0.020
26P plan-2 HN21 0.020
26P plan-2 HN22 0.020
26P plan-3 C6 0.020
26P plan-3 C5 0.020
26P plan-3 O6 0.020
26P plan-3 C7 0.020
26P plan-4 C7 0.020
26P plan-4 C6 0.020
26P plan-4 O71 0.020
26P plan-4 O72 0.020
# ------------------------------------------------------
|
