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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
2BB 2BB '(2S,3R)-N~4~-[(1S)-1-(dimethylcarbam' non-polymer 55 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BB
#
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
2BB O5 O O 0.000 0.000 0.000 0.000
2BB C10 C C 0.000 -0.437 -0.242 1.105
2BB N3 N N 0.000 0.194 0.232 2.197
2BB C12 C CH3 0.000 -0.265 -0.155 3.534
2BB H12B H H 0.000 -0.005 0.599 4.231
2BB H12A H H 0.000 -1.317 -0.279 3.527
2BB H12 H H 0.000 0.194 -1.068 3.817
2BB C11 C CH3 0.000 1.339 1.134 2.049
2BB H11B H H 0.000 2.002 1.004 2.866
2BB H11A H H 0.000 1.848 0.917 1.146
2BB H11 H H 0.000 1.000 2.138 2.029
2BB C9 C CH1 0.000 -1.686 -1.072 1.257
2BB H9 H H 0.000 -2.150 -0.862 2.231
2BB C13 C CT 0.000 -1.324 -2.556 1.173
2BB C16 C CH3 0.000 -2.567 -3.401 1.464
2BB H16B H H 0.000 -2.318 -4.429 1.405
2BB H16A H H 0.000 -2.926 -3.180 2.436
2BB H16 H H 0.000 -3.320 -3.180 0.752
2BB C15 C CH3 0.000 -0.238 -2.876 2.202
2BB H15B H H 0.000 -0.048 -3.918 2.205
2BB H15A H H 0.000 0.651 -2.356 1.951
2BB H15 H H 0.000 -0.563 -2.574 3.164
2BB C14 C CH3 0.000 -0.807 -2.878 -0.231
2BB H14B H H 0.000 -0.557 -3.906 -0.289
2BB H14A H H 0.000 -1.559 -2.657 -0.944
2BB H14 H H 0.000 0.053 -2.294 -0.434
2BB N2 N NH1 0.000 -2.627 -0.737 0.185
2BB HN2 H H 0.000 -2.284 -0.526 -0.741
2BB C8 C C 0.000 -3.951 -0.711 0.435
2BB O4 O O 0.000 -4.370 -1.055 1.521
2BB C5 C CH1 0.000 -4.911 -0.255 -0.633
2BB H5 H H 0.000 -4.814 -0.905 -1.514
2BB C4 C CH2 0.000 -4.589 1.188 -1.027
2BB H4 H H 0.000 -5.468 1.644 -1.487
2BB H4A H H 0.000 -3.762 1.194 -1.739
2BB C2 C CH1 0.000 -4.196 1.980 0.222
2BB H2 H H 0.000 -3.393 1.451 0.754
2BB C3 C CH3 0.000 -5.411 2.121 1.141
2BB H3B H H 0.000 -5.168 2.752 1.956
2BB H3A H H 0.000 -6.218 2.541 0.599
2BB H3 H H 0.000 -5.691 1.167 1.506
2BB C1 C CH3 0.000 -3.704 3.370 -0.190
2BB H1B H H 0.000 -2.863 3.274 -0.827
2BB H1A H H 0.000 -4.477 3.881 -0.704
2BB H1 H H 0.000 -3.431 3.920 0.673
2BB C6 C CH1 0.000 -6.343 -0.332 -0.099
2BB H6 H H 0.000 -6.453 0.353 0.754
2BB O1 O OH1 0.000 -6.623 -1.667 0.324
2BB HO1 H H 0.000 -6.527 -2.269 -0.427
2BB C7 C C 0.000 -7.307 0.064 -1.188
2BB O2 O O 0.000 -7.978 -0.782 -1.739
2BB N1 N NH1 0.000 -7.423 1.357 -1.548
2BB HN1 H H 0.000 -6.901 2.068 -1.055
2BB O3 O OH1 0.000 -8.278 1.720 -2.617
2BB HO3 H H 0.000 -8.366 2.651 -2.882
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
2BB O5 n/a C10 START
2BB C10 O5 C9 .
2BB N3 C10 C11 .
2BB C12 N3 H12 .
2BB H12B C12 . .
2BB H12A C12 . .
2BB H12 C12 . .
2BB C11 N3 H11 .
2BB H11B C11 . .
2BB H11A C11 . .
2BB H11 C11 . .
2BB C9 C10 N2 .
2BB H9 C9 . .
2BB C13 C9 C14 .
2BB C16 C13 H16 .
2BB H16B C16 . .
2BB H16A C16 . .
2BB H16 C16 . .
2BB C15 C13 H15 .
2BB H15B C15 . .
2BB H15A C15 . .
2BB H15 C15 . .
2BB C14 C13 H14 .
2BB H14B C14 . .
2BB H14A C14 . .
2BB H14 C14 . .
2BB N2 C9 C8 .
2BB HN2 N2 . .
2BB C8 N2 C5 .
2BB O4 C8 . .
2BB C5 C8 C6 .
2BB H5 C5 . .
2BB C4 C5 C2 .
2BB H4 C4 . .
2BB H4A C4 . .
2BB C2 C4 C1 .
2BB H2 C2 . .
2BB C3 C2 H3 .
2BB H3B C3 . .
2BB H3A C3 . .
2BB H3 C3 . .
2BB C1 C2 H1 .
2BB H1B C1 . .
2BB H1A C1 . .
2BB H1 C1 . .
2BB C6 C5 C7 .
2BB H6 C6 . .
2BB O1 C6 HO1 .
2BB HO1 O1 . .
2BB C7 C6 N1 .
2BB O2 C7 . .
2BB N1 C7 O3 .
2BB HN1 N1 . .
2BB O3 N1 HO3 .
2BB HO3 O3 . 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
2BB C1 C2 single 1.524 0.020
2BB O3 N1 single 1.392 0.020
2BB N1 C7 single 1.330 0.020
2BB O1 C6 single 1.432 0.020
2BB C3 C2 single 1.524 0.020
2BB C2 C4 single 1.524 0.020
2BB C8 N2 single 1.330 0.020
2BB N2 C9 single 1.450 0.020
2BB O2 C7 double 1.220 0.020
2BB N3 C10 single 1.330 0.020
2BB C11 N3 single 1.455 0.020
2BB C12 N3 single 1.455 0.020
2BB C4 C5 single 1.524 0.020
2BB O4 C8 double 1.220 0.020
2BB C6 C5 single 1.524 0.020
2BB C5 C8 single 1.500 0.020
2BB C10 O5 double 1.220 0.020
2BB C7 C6 single 1.500 0.020
2BB C9 C10 single 1.500 0.020
2BB C13 C9 single 1.524 0.020
2BB C14 C13 single 1.524 0.020
2BB C15 C13 single 1.524 0.020
2BB C16 C13 single 1.524 0.020
2BB H1 C1 single 1.059 0.020
2BB H1A C1 single 1.059 0.020
2BB H1B C1 single 1.059 0.020
2BB HN1 N1 single 1.010 0.020
2BB HO1 O1 single 0.967 0.020
2BB H2 C2 single 1.099 0.020
2BB HN2 N2 single 1.010 0.020
2BB H3 C3 single 1.059 0.020
2BB H3A C3 single 1.059 0.020
2BB H3B C3 single 1.059 0.020
2BB HO3 O3 single 0.967 0.020
2BB H4 C4 single 1.092 0.020
2BB H4A C4 single 1.092 0.020
2BB H5 C5 single 1.099 0.020
2BB H6 C6 single 1.099 0.020
2BB H9 C9 single 1.099 0.020
2BB H11 C11 single 1.059 0.020
2BB H11A C11 single 1.059 0.020
2BB H11B C11 single 1.059 0.020
2BB H12 C12 single 1.059 0.020
2BB H12A C12 single 1.059 0.020
2BB H12B C12 single 1.059 0.020
2BB H14 C14 single 1.059 0.020
2BB H14A C14 single 1.059 0.020
2BB H14B C14 single 1.059 0.020
2BB H15 C15 single 1.059 0.020
2BB H15A C15 single 1.059 0.020
2BB H15B C15 single 1.059 0.020
2BB H16 C16 single 1.059 0.020
2BB H16A C16 single 1.059 0.020
2BB H16B C16 single 1.059 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
2BB O5 C10 N3 123.000 3.000
2BB O5 C10 C9 120.500 3.000
2BB N3 C10 C9 116.500 3.000
2BB C10 N3 C12 127.000 3.000
2BB C10 N3 C11 127.000 3.000
2BB C12 N3 C11 120.000 3.000
2BB N3 C12 H12B 109.470 3.000
2BB N3 C12 H12A 109.470 3.000
2BB N3 C12 H12 109.470 3.000
2BB H12B C12 H12A 109.470 3.000
2BB H12B C12 H12 109.470 3.000
2BB H12A C12 H12 109.470 3.000
2BB N3 C11 H11B 109.470 3.000
2BB N3 C11 H11A 109.470 3.000
2BB N3 C11 H11 109.470 3.000
2BB H11B C11 H11A 109.470 3.000
2BB H11B C11 H11 109.470 3.000
2BB H11A C11 H11 109.470 3.000
2BB C10 C9 H9 108.810 3.000
2BB C10 C9 C13 109.470 3.000
2BB C10 C9 N2 111.600 3.000
2BB H9 C9 C13 108.340 3.000
2BB H9 C9 N2 108.550 3.000
2BB C13 C9 N2 110.000 3.000
2BB C9 C13 C16 111.000 3.000
2BB C9 C13 C15 111.000 3.000
2BB C9 C13 C14 111.000 3.000
2BB C16 C13 C15 111.000 3.000
2BB C16 C13 C14 111.000 3.000
2BB C15 C13 C14 111.000 3.000
2BB C13 C16 H16B 109.470 3.000
2BB C13 C16 H16A 109.470 3.000
2BB C13 C16 H16 109.470 3.000
2BB H16B C16 H16A 109.470 3.000
2BB H16B C16 H16 109.470 3.000
2BB H16A C16 H16 109.470 3.000
2BB C13 C15 H15B 109.470 3.000
2BB C13 C15 H15A 109.470 3.000
2BB C13 C15 H15 109.470 3.000
2BB H15B C15 H15A 109.470 3.000
2BB H15B C15 H15 109.470 3.000
2BB H15A C15 H15 109.470 3.000
2BB C13 C14 H14B 109.470 3.000
2BB C13 C14 H14A 109.470 3.000
2BB C13 C14 H14 109.470 3.000
2BB H14B C14 H14A 109.470 3.000
2BB H14B C14 H14 109.470 3.000
2BB H14A C14 H14 109.470 3.000
2BB C9 N2 HN2 118.500 3.000
2BB C9 N2 C8 121.500 3.000
2BB HN2 N2 C8 120.000 3.000
2BB N2 C8 O4 123.000 3.000
2BB N2 C8 C5 116.500 3.000
2BB O4 C8 C5 120.500 3.000
2BB C8 C5 H5 108.810 3.000
2BB C8 C5 C4 109.470 3.000
2BB C8 C5 C6 109.470 3.000
2BB H5 C5 C4 108.340 3.000
2BB H5 C5 C6 108.340 3.000
2BB C4 C5 C6 111.000 3.000
2BB C5 C4 H4 109.470 3.000
2BB C5 C4 H4A 109.470 3.000
2BB C5 C4 C2 111.000 3.000
2BB H4 C4 H4A 107.900 3.000
2BB H4 C4 C2 109.470 3.000
2BB H4A C4 C2 109.470 3.000
2BB C4 C2 H2 108.340 3.000
2BB C4 C2 C3 111.000 3.000
2BB C4 C2 C1 111.000 3.000
2BB H2 C2 C3 108.340 3.000
2BB H2 C2 C1 108.340 3.000
2BB C3 C2 C1 111.000 3.000
2BB C2 C3 H3B 109.470 3.000
2BB C2 C3 H3A 109.470 3.000
2BB C2 C3 H3 109.470 3.000
2BB H3B C3 H3A 109.470 3.000
2BB H3B C3 H3 109.470 3.000
2BB H3A C3 H3 109.470 3.000
2BB C2 C1 H1B 109.470 3.000
2BB C2 C1 H1A 109.470 3.000
2BB C2 C1 H1 109.470 3.000
2BB H1B C1 H1A 109.470 3.000
2BB H1B C1 H1 109.470 3.000
2BB H1A C1 H1 109.470 3.000
2BB C5 C6 H6 108.340 3.000
2BB C5 C6 O1 109.470 3.000
2BB C5 C6 C7 109.470 3.000
2BB H6 C6 O1 109.470 3.000
2BB H6 C6 C7 108.810 3.000
2BB O1 C6 C7 109.470 3.000
2BB C6 O1 HO1 109.470 3.000
2BB C6 C7 O2 120.500 3.000
2BB C6 C7 N1 116.500 3.000
2BB O2 C7 N1 123.000 3.000
2BB C7 N1 HN1 120.000 3.000
2BB C7 N1 O3 120.000 3.000
2BB HN1 N1 O3 120.200 3.000
2BB N1 O3 HO3 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
2BB CONST_1 O5 C10 N3 C11 0.000 0.000 0
2BB var_1 C10 N3 C12 H12 86.375 20.000 1
2BB var_2 C10 N3 C11 H11 89.991 20.000 1
2BB var_3 O5 C10 C9 N2 -37.587 20.000 3
2BB var_4 C10 C9 C13 C14 -65.566 20.000 1
2BB var_5 C9 C13 C16 H16 59.947 20.000 1
2BB var_6 C9 C13 C15 H15 55.018 20.000 1
2BB var_7 C9 C13 C14 H14 60.024 20.000 1
2BB var_8 C10 C9 N2 C8 -143.401 20.000 3
2BB CONST_2 C9 N2 C8 C5 180.000 0.000 0
2BB var_9 N2 C8 C5 C6 179.533 20.000 3
2BB var_10 C8 C5 C4 C2 -38.416 20.000 3
2BB var_11 C5 C4 C2 C1 172.890 20.000 3
2BB var_12 C4 C2 C3 H3 65.766 20.000 3
2BB var_13 C4 C2 C1 H1 -179.987 20.000 3
2BB var_14 C8 C5 C6 C7 -177.408 20.000 3
2BB var_15 C5 C6 O1 HO1 -60.058 20.000 1
2BB var_16 C5 C6 C7 N1 -73.841 20.000 3
2BB CONST_3 C6 C7 N1 O3 180.000 0.000 0
2BB var_17 C7 N1 O3 HO3 179.993 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
2BB chir_01 C2 C1 C3 C4 negativ
2BB chir_02 C5 C4 C6 C8 positiv
2BB chir_03 C6 O1 C5 C7 negativ
2BB chir_04 C9 N2 C10 C13 positiv
2BB chir_05 C13 C9 C14 C15 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
2BB plan-1 N1 0.020
2BB plan-1 O3 0.020
2BB plan-1 C7 0.020
2BB plan-1 HN1 0.020
2BB plan-2 N2 0.020
2BB plan-2 C8 0.020
2BB plan-2 C9 0.020
2BB plan-2 HN2 0.020
2BB plan-3 N3 0.020
2BB plan-3 C10 0.020
2BB plan-3 C11 0.020
2BB plan-3 C12 0.020
2BB plan-4 C7 0.020
2BB plan-4 N1 0.020
2BB plan-4 O2 0.020
2BB plan-4 C6 0.020
2BB plan-4 HN1 0.020
2BB plan-5 C8 0.020
2BB plan-5 N2 0.020
2BB plan-5 O4 0.020
2BB plan-5 C5 0.020
2BB plan-5 HN2 0.020
2BB plan-6 C10 0.020
2BB plan-6 N3 0.020
2BB plan-6 O5 0.020
2BB plan-6 C9 0.020
# ------------------------------------------------------
|
