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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
CO9 CO9 '1-({2-[(1S)-1-AMINOETHYL]-1,3-OXAZOL' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CO9
#
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
CO9 O4 O OC -0.500 0.000 0.000 0.000
CO9 C21 C C 0.000 -1.104 -0.555 0.199
CO9 O3 O OC -0.500 -1.598 -1.368 -0.613
CO9 C11 C CH1 0.000 -1.943 -0.304 1.444
CO9 H11 H H 0.000 -2.141 0.775 1.512
CO9 C12 C CH2 0.000 -1.164 -0.727 2.696
CO9 H121 H H 0.000 -0.226 -0.167 2.707
CO9 H122 H H 0.000 -0.948 -1.794 2.607
CO9 C13 C CR5 0.000 -1.921 -0.469 3.976
CO9 C14 C CR15 0.000 -2.760 -1.357 4.567
CO9 H14 H H 0.000 -3.000 -2.352 4.214
CO9 C20 C CR56 0.000 -1.865 0.712 4.732
CO9 C19 C CR16 0.000 -1.187 1.942 4.616
CO9 H19 H H 0.000 -0.522 2.126 3.781
CO9 C18 C CR16 0.000 -1.383 2.924 5.595
CO9 H18 H H 0.000 -0.865 3.872 5.513
CO9 C17 C CR16 0.000 -2.236 2.696 6.673
CO9 H17 H H 0.000 -2.372 3.471 7.418
CO9 C16 C CR16 0.000 -2.919 1.484 6.808
CO9 H16 H H 0.000 -3.583 1.304 7.644
CO9 C15 C CR56 0.000 -2.714 0.512 5.822
CO9 N5 N NR15 0.000 -3.244 -0.752 5.697
CO9 HN5 H H 0.000 -3.915 -1.186 6.363
CO9 N4 N NH1 0.000 -3.212 -0.990 1.364
CO9 HN4 H H 0.000 -3.212 -2.000 1.337
CO9 C10 C C 0.000 -4.426 -0.332 1.323
CO9 O2 O O 0.000 -4.597 0.881 1.346
CO9 C9 C CH1 0.000 -5.613 -1.244 1.238
CO9 H9 H H 0.000 -5.403 -2.210 1.718
CO9 C8 C CH2 0.000 -6.072 -1.438 -0.203
CO9 H81 H H 0.000 -6.612 -2.377 -0.344
CO9 H82 H H 0.000 -5.244 -1.385 -0.913
CO9 C7 C CH2 0.000 -7.020 -0.264 -0.434
CO9 H71 H H 0.000 -7.768 -0.475 -1.201
CO9 H72 H H 0.000 -6.491 0.657 -0.687
CO9 C6 C CH2 0.000 -7.707 -0.101 0.913
CO9 H62 H H 0.000 -8.610 -0.712 0.983
CO9 H61 H H 0.000 -7.958 0.942 1.116
CO9 N3 N N 0.000 -6.725 -0.568 1.892
CO9 C5 C C 0.000 -6.842 -0.508 3.274
CO9 O1 O O 0.000 -6.005 -0.906 4.081
CO9 C4 C CR5 0.000 -8.065 0.100 3.817
CO9 N2 N NRD5 0.000 -9.061 0.593 3.024
CO9 C22 C CR15 0.000 -8.376 0.256 5.138
CO9 H22 H H 0.000 -7.765 -0.046 5.979
CO9 O5 O O2 0.000 -9.595 0.861 5.205
CO9 C3 C CR5 0.000 -9.939 1.029 3.899
CO9 C2 C CH1 0.000 -11.237 1.675 3.651
CO9 H2 H H 0.000 -11.690 1.870 4.633
CO9 N1 N NH2 0.000 -11.110 2.965 2.977
CO9 HN12 H H 0.000 -11.803 3.257 2.301
CO9 HN11 H H 0.000 -10.327 3.572 3.185
CO9 C1 C CH3 0.000 -12.234 0.798 2.862
CO9 H13 H H 0.000 -13.169 1.293 2.794
CO9 H12 H H 0.000 -11.860 0.621 1.885
CO9 H11A H H 0.000 -12.365 -0.130 3.359
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
CO9 O4 n/a C21 START
CO9 C21 O4 C11 .
CO9 O3 C21 . .
CO9 C11 C21 N4 .
CO9 H11 C11 . .
CO9 C12 C11 C13 .
CO9 H121 C12 . .
CO9 H122 C12 . .
CO9 C13 C12 C20 .
CO9 C14 C13 H14 .
CO9 H14 C14 . .
CO9 C20 C13 C15 .
CO9 C19 C20 C18 .
CO9 H19 C19 . .
CO9 C18 C19 C17 .
CO9 H18 C18 . .
CO9 C17 C18 C16 .
CO9 H17 C17 . .
CO9 C16 C17 H16 .
CO9 H16 C16 . .
CO9 C15 C20 N5 .
CO9 N5 C15 HN5 .
CO9 HN5 N5 . .
CO9 N4 C11 C10 .
CO9 HN4 N4 . .
CO9 C10 N4 C9 .
CO9 O2 C10 . .
CO9 C9 C10 N3 .
CO9 H9 C9 . .
CO9 C8 C9 C7 .
CO9 H81 C8 . .
CO9 H82 C8 . .
CO9 C7 C8 C6 .
CO9 H71 C7 . .
CO9 H72 C7 . .
CO9 C6 C7 H61 .
CO9 H62 C6 . .
CO9 H61 C6 . .
CO9 N3 C9 C5 .
CO9 C5 N3 C4 .
CO9 O1 C5 . .
CO9 C4 C5 C22 .
CO9 N2 C4 . .
CO9 C22 C4 O5 .
CO9 H22 C22 . .
CO9 O5 C22 C3 .
CO9 C3 O5 C2 .
CO9 C2 C3 C1 .
CO9 H2 C2 . .
CO9 N1 C2 HN11 .
CO9 HN12 N1 . .
CO9 HN11 N1 . .
CO9 C1 C2 H11A .
CO9 H13 C1 . .
CO9 H12 C1 . .
CO9 H11A C1 . END
CO9 N2 C3 . ADD
CO9 N3 C6 . ADD
CO9 N5 C14 . ADD
CO9 C15 C16 . 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
CO9 C1 C2 single 1.524 0.020
CO9 H11A C1 single 1.059 0.020
CO9 H12 C1 single 1.059 0.020
CO9 H13 C1 single 1.059 0.020
CO9 N1 C2 single 1.450 0.020
CO9 HN11 N1 single 1.010 0.020
CO9 HN12 N1 single 1.010 0.020
CO9 O1 C5 double 1.220 0.020
CO9 C2 C3 single 1.480 0.020
CO9 H2 C2 single 1.099 0.020
CO9 N2 C4 single 1.350 0.020
CO9 N2 C3 double 1.350 0.020
CO9 O2 C10 double 1.220 0.020
CO9 C3 O5 single 1.370 0.020
CO9 N3 C9 single 1.455 0.020
CO9 N3 C6 single 1.455 0.020
CO9 C5 N3 single 1.330 0.020
CO9 O3 C21 deloc 1.250 0.020
CO9 C4 C5 single 1.490 0.020
CO9 C22 C4 double 1.387 0.020
CO9 N4 C11 single 1.450 0.020
CO9 C10 N4 single 1.330 0.020
CO9 HN4 N4 single 1.010 0.020
CO9 C21 O4 deloc 1.250 0.020
CO9 N5 C14 single 1.350 0.020
CO9 N5 C15 single 1.340 0.020
CO9 HN5 N5 single 1.040 0.020
CO9 O5 C22 single 1.380 0.020
CO9 C6 C7 single 1.524 0.020
CO9 H61 C6 single 1.092 0.020
CO9 H62 C6 single 1.092 0.020
CO9 C7 C8 single 1.524 0.020
CO9 H71 C7 single 1.092 0.020
CO9 H72 C7 single 1.092 0.020
CO9 C8 C9 single 1.524 0.020
CO9 H81 C8 single 1.092 0.020
CO9 H82 C8 single 1.092 0.020
CO9 C9 C10 single 1.500 0.020
CO9 H9 C9 single 1.099 0.020
CO9 C11 C21 single 1.500 0.020
CO9 C12 C11 single 1.524 0.020
CO9 H11 C11 single 1.099 0.020
CO9 C13 C12 single 1.510 0.020
CO9 H121 C12 single 1.092 0.020
CO9 H122 C12 single 1.092 0.020
CO9 C14 C13 double 1.387 0.020
CO9 C20 C13 single 1.490 0.020
CO9 H14 C14 single 1.083 0.020
CO9 C15 C16 double 1.390 0.020
CO9 C15 C20 single 1.490 0.020
CO9 C16 C17 single 1.390 0.020
CO9 H16 C16 single 1.083 0.020
CO9 C17 C18 double 1.390 0.020
CO9 H17 C17 single 1.083 0.020
CO9 C18 C19 single 1.390 0.020
CO9 H18 C18 single 1.083 0.020
CO9 C19 C20 double 1.390 0.020
CO9 H19 C19 single 1.083 0.020
CO9 H22 C22 single 1.083 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
CO9 O4 C21 O3 123.000 3.000
CO9 O4 C21 C11 118.500 3.000
CO9 O3 C21 C11 118.500 3.000
CO9 C21 C11 H11 108.810 3.000
CO9 C21 C11 C12 109.470 3.000
CO9 C21 C11 N4 111.600 3.000
CO9 H11 C11 C12 108.340 3.000
CO9 H11 C11 N4 108.550 3.000
CO9 C12 C11 N4 110.000 3.000
CO9 C11 C12 H121 109.470 3.000
CO9 C11 C12 H122 109.470 3.000
CO9 C11 C12 C13 109.470 3.000
CO9 H121 C12 H122 107.900 3.000
CO9 H121 C12 C13 109.470 3.000
CO9 H122 C12 C13 109.470 3.000
CO9 C12 C13 C14 126.000 3.000
CO9 C12 C13 C20 126.000 3.000
CO9 C14 C13 C20 108.000 3.000
CO9 C13 C14 H14 126.000 3.000
CO9 C13 C14 N5 108.000 3.000
CO9 H14 C14 N5 126.000 3.000
CO9 C13 C20 C19 126.000 3.000
CO9 C13 C20 C15 108.000 3.000
CO9 C19 C20 C15 120.000 3.000
CO9 C20 C19 H19 120.000 3.000
CO9 C20 C19 C18 120.000 3.000
CO9 H19 C19 C18 120.000 3.000
CO9 C19 C18 H18 120.000 3.000
CO9 C19 C18 C17 120.000 3.000
CO9 H18 C18 C17 120.000 3.000
CO9 C18 C17 H17 120.000 3.000
CO9 C18 C17 C16 120.000 3.000
CO9 H17 C17 C16 120.000 3.000
CO9 C17 C16 H16 120.000 3.000
CO9 C17 C16 C15 120.000 3.000
CO9 H16 C16 C15 120.000 3.000
CO9 C20 C15 N5 108.000 3.000
CO9 C20 C15 C16 120.000 3.000
CO9 N5 C15 C16 132.000 3.000
CO9 C15 N5 HN5 126.000 3.000
CO9 C15 N5 C14 108.000 3.000
CO9 HN5 N5 C14 126.000 3.000
CO9 C11 N4 HN4 118.500 3.000
CO9 C11 N4 C10 121.500 3.000
CO9 HN4 N4 C10 120.000 3.000
CO9 N4 C10 O2 123.000 3.000
CO9 N4 C10 C9 116.500 3.000
CO9 O2 C10 C9 120.500 3.000
CO9 C10 C9 H9 108.810 3.000
CO9 C10 C9 C8 109.470 3.000
CO9 C10 C9 N3 111.600 3.000
CO9 H9 C9 C8 108.340 3.000
CO9 H9 C9 N3 109.470 3.000
CO9 C8 C9 N3 105.000 3.000
CO9 C9 C8 H81 109.470 3.000
CO9 C9 C8 H82 109.470 3.000
CO9 C9 C8 C7 111.000 3.000
CO9 H81 C8 H82 107.900 3.000
CO9 H81 C8 C7 109.470 3.000
CO9 H82 C8 C7 109.470 3.000
CO9 C8 C7 H71 109.470 3.000
CO9 C8 C7 H72 109.470 3.000
CO9 C8 C7 C6 111.000 3.000
CO9 H71 C7 H72 107.900 3.000
CO9 H71 C7 C6 109.470 3.000
CO9 H72 C7 C6 109.470 3.000
CO9 C7 C6 H62 109.470 3.000
CO9 C7 C6 H61 109.470 3.000
CO9 C7 C6 N3 105.000 3.000
CO9 H62 C6 H61 107.900 3.000
CO9 H62 C6 N3 109.470 3.000
CO9 H61 C6 N3 109.470 3.000
CO9 C9 N3 C5 121.000 3.000
CO9 C9 N3 C6 112.000 3.000
CO9 C5 N3 C6 127.000 3.000
CO9 N3 C5 O1 123.000 3.000
CO9 N3 C5 C4 120.000 3.000
CO9 O1 C5 C4 120.500 3.000
CO9 C5 C4 N2 126.000 3.000
CO9 C5 C4 C22 126.000 3.000
CO9 N2 C4 C22 108.000 3.000
CO9 C4 N2 C3 108.000 3.000
CO9 C4 C22 H22 126.000 3.000
CO9 C4 C22 O5 108.000 3.000
CO9 H22 C22 O5 126.000 3.000
CO9 C22 O5 C3 108.000 3.000
CO9 O5 C3 C2 108.000 3.000
CO9 O5 C3 N2 108.000 3.000
CO9 C2 C3 N2 126.000 3.000
CO9 C3 C2 H2 109.470 3.000
CO9 C3 C2 N1 109.470 3.000
CO9 C3 C2 C1 109.470 3.000
CO9 H2 C2 N1 109.470 3.000
CO9 H2 C2 C1 108.340 3.000
CO9 N1 C2 C1 109.470 3.000
CO9 C2 N1 HN12 120.000 3.000
CO9 C2 N1 HN11 120.000 3.000
CO9 HN12 N1 HN11 120.000 3.000
CO9 C2 C1 H13 109.470 3.000
CO9 C2 C1 H12 109.470 3.000
CO9 C2 C1 H11A 109.470 3.000
CO9 H13 C1 H12 109.470 3.000
CO9 H13 C1 H11A 109.470 3.000
CO9 H12 C1 H11A 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
CO9 var_1 O4 C21 C11 N4 175.444 20.000 3
CO9 var_2 C21 C11 C12 C13 178.318 20.000 3
CO9 var_3 C11 C12 C13 C20 -90.071 20.000 2
CO9 CONST_1 C12 C13 C14 N5 180.000 0.000 0
CO9 CONST_2 C12 C13 C20 C15 180.000 0.000 0
CO9 CONST_3 C13 C20 C19 C18 180.000 0.000 0
CO9 CONST_4 C20 C19 C18 C17 0.000 0.000 0
CO9 CONST_5 C19 C18 C17 C16 0.000 0.000 0
CO9 CONST_6 C18 C17 C16 C15 0.000 0.000 0
CO9 CONST_7 C13 C20 C15 N5 0.000 0.000 0
CO9 CONST_8 C20 C15 C16 C17 0.000 0.000 0
CO9 CONST_9 C20 C15 N5 C14 0.000 0.000 0
CO9 CONST_10 C15 N5 C14 C13 0.000 0.000 0
CO9 var_4 C21 C11 N4 C10 -115.899 20.000 3
CO9 CONST_11 C11 N4 C10 C9 180.000 0.000 0
CO9 var_5 N4 C10 C9 N3 150.302 20.000 3
CO9 var_6 C10 C9 C8 C7 -90.000 20.000 3
CO9 var_7 C9 C8 C7 C6 -30.000 20.000 3
CO9 var_8 C8 C7 C6 N3 30.000 20.000 3
CO9 var_9 C10 C9 N3 C5 -90.000 20.000 3
CO9 var_10 C9 N3 C6 C7 0.000 20.000 1
CO9 CONST_12 C9 N3 C5 C4 180.000 0.000 0
CO9 var_11 N3 C5 C4 C22 179.966 20.000 1
CO9 CONST_13 C5 C4 N2 C3 180.000 0.000 0
CO9 CONST_14 C4 N2 C3 O5 0.000 0.000 0
CO9 CONST_15 C5 C4 C22 O5 180.000 0.000 0
CO9 CONST_16 C4 C22 O5 C3 0.000 0.000 0
CO9 CONST_17 C22 O5 C3 C2 180.000 0.000 0
CO9 var_12 O5 C3 C2 C1 -119.481 20.000 1
CO9 var_13 C3 C2 N1 HN11 -35.442 20.000 1
CO9 var_14 C3 C2 C1 H11A 55.165 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
CO9 chir_01 C2 C1 N1 C3 positiv
CO9 chir_02 C9 N3 C8 C10 negativ
CO9 chir_03 C11 N4 C12 C21 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
CO9 plan-1 N1 0.020
CO9 plan-1 C2 0.020
CO9 plan-1 HN11 0.020
CO9 plan-1 HN12 0.020
CO9 plan-2 N2 0.020
CO9 plan-2 C3 0.020
CO9 plan-2 C4 0.020
CO9 plan-2 O5 0.020
CO9 plan-2 C22 0.020
CO9 plan-2 C2 0.020
CO9 plan-2 C5 0.020
CO9 plan-2 H22 0.020
CO9 plan-3 N3 0.020
CO9 plan-3 C5 0.020
CO9 plan-3 C6 0.020
CO9 plan-3 C9 0.020
CO9 plan-4 N4 0.020
CO9 plan-4 C10 0.020
CO9 plan-4 C11 0.020
CO9 plan-4 HN4 0.020
CO9 plan-5 C5 0.020
CO9 plan-5 O1 0.020
CO9 plan-5 N3 0.020
CO9 plan-5 C4 0.020
CO9 plan-6 N5 0.020
CO9 plan-6 C14 0.020
CO9 plan-6 C15 0.020
CO9 plan-6 HN5 0.020
CO9 plan-6 C13 0.020
CO9 plan-6 C12 0.020
CO9 plan-6 C20 0.020
CO9 plan-6 H14 0.020
CO9 plan-6 C16 0.020
CO9 plan-6 C17 0.020
CO9 plan-6 C18 0.020
CO9 plan-6 C19 0.020
CO9 plan-6 H16 0.020
CO9 plan-6 H17 0.020
CO9 plan-6 H18 0.020
CO9 plan-6 H19 0.020
CO9 plan-7 C10 0.020
CO9 plan-7 O2 0.020
CO9 plan-7 N4 0.020
CO9 plan-7 C9 0.020
CO9 plan-7 HN4 0.020
CO9 plan-8 C21 0.020
CO9 plan-8 O3 0.020
CO9 plan-8 O4 0.020
CO9 plan-8 C11 0.020
# ------------------------------------------------------
|
