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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
H13 H13 'N-[(1R,3R)-3-hydroxy-1-(hydroxymethy' non-polymer 66 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_H13
#
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
H13 O21 O O 0.000 0.000 0.000 0.000
H13 C21 C C 0.000 -0.582 0.418 -0.979
H13 N2 N NH1 0.000 0.099 1.079 -1.936
H13 HN2 H H 0.000 -0.386 1.427 -2.751
H13 C2 C CH1 0.000 1.541 1.293 -1.794
H13 H2 H H 0.000 1.786 1.451 -0.734
H13 C3 C CH2 0.000 1.956 2.525 -2.602
H13 H3 H H 0.000 1.633 2.405 -3.638
H13 H3A H H 0.000 3.042 2.632 -2.570
H13 C4 C CH1 0.000 1.301 3.772 -2.003
H13 H4 H H 0.000 0.213 3.626 -1.954
H13 O4 O OH1 0.000 1.811 3.993 -0.687
H13 HO4 H H 0.000 2.769 4.121 -0.731
H13 C5 C CR6 0.000 1.609 4.965 -2.870
H13 C10 C CR16 0.000 2.831 5.603 -2.758
H13 H10 H H 0.000 3.564 5.247 -2.045
H13 C9 C CR16 0.000 3.115 6.696 -3.556
H13 H9 H H 0.000 4.075 7.190 -3.474
H13 C8 C CR16 0.000 2.174 7.157 -4.458
H13 H8 H H 0.000 2.396 8.015 -5.081
H13 C7 C CR16 0.000 0.951 6.522 -4.565
H13 H7 H H 0.000 0.214 6.884 -5.271
H13 C6 C CR16 0.000 0.668 5.427 -3.771
H13 H6 H H 0.000 -0.291 4.930 -3.856
H13 C1 C CH2 0.000 2.293 0.067 -2.314
H13 H1 H H 0.000 1.933 -0.826 -1.797
H13 H1A H H 0.000 3.361 0.189 -2.125
H13 O1 O OH1 0.000 2.068 -0.071 -3.717
H13 HO1 H H 0.000 2.543 -0.847 -4.045
H13 C22 C CH2 0.000 -2.064 0.192 -1.128
H13 H22 H H 0.000 -2.254 -0.380 -2.039
H13 H22A H H 0.000 -2.573 1.156 -1.193
H13 C23 C CH2 0.000 -2.587 -0.583 0.083
H13 H23 H H 0.000 -2.394 -0.010 0.992
H13 H23A H H 0.000 -2.076 -1.546 0.146
H13 C24 C CH2 0.000 -4.092 -0.812 -0.069
H13 H24 H H 0.000 -4.283 -1.384 -0.979
H13 H24A H H 0.000 -4.601 0.152 -0.133
H13 C25 C CH2 0.000 -4.614 -1.587 1.143
H13 H25 H H 0.000 -4.423 -1.013 2.052
H13 H25A H H 0.000 -4.103 -2.549 1.207
H13 C26 C CH2 0.000 -6.119 -1.816 0.991
H13 H26 H H 0.000 -6.309 -2.389 0.081
H13 H26A H H 0.000 -6.629 -0.853 0.926
H13 C27 C CH2 0.000 -6.642 -2.592 2.203
H13 H27 H H 0.000 -6.449 -2.018 3.112
H13 H27A H H 0.000 -6.131 -3.555 2.266
H13 C28 C CH2 0.000 -8.147 -2.820 2.052
H13 H28 H H 0.000 -8.338 -3.393 1.142
H13 H28A H H 0.000 -8.656 -1.856 1.987
H13 C29 C CH2 0.000 -8.669 -3.595 3.263
H13 H29 H H 0.000 -8.477 -3.021 4.172
H13 H29A H H 0.000 -8.158 -4.558 3.327
H13 C30 C CH2 0.000 -10.174 -3.825 3.111
H13 H30 H H 0.000 -10.364 -4.398 2.201
H13 H30A H H 0.000 -10.684 -2.861 3.046
H13 C31 C CH2 0.000 -10.696 -4.600 4.323
H13 H31 H H 0.000 -10.504 -4.026 5.232
H13 H31A H H 0.000 -10.185 -5.563 4.387
H13 C32 C CH2 0.000 -12.201 -4.828 4.172
H13 H32 H H 0.000 -12.392 -5.401 3.261
H13 H32A H H 0.000 -12.710 -3.864 4.108
H13 C33 C CH3 0.000 -12.724 -5.604 5.383
H13 H33B H H 0.000 -12.541 -5.049 6.268
H13 H33A H H 0.000 -13.767 -5.765 5.280
H13 H33 H H 0.000 -12.230 -6.540 5.448
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
H13 O21 n/a C21 START
H13 C21 O21 C22 .
H13 N2 C21 C2 .
H13 HN2 N2 . .
H13 C2 N2 C1 .
H13 H2 C2 . .
H13 C3 C2 C4 .
H13 H3 C3 . .
H13 H3A C3 . .
H13 C4 C3 C5 .
H13 H4 C4 . .
H13 O4 C4 HO4 .
H13 HO4 O4 . .
H13 C5 C4 C10 .
H13 C10 C5 C9 .
H13 H10 C10 . .
H13 C9 C10 C8 .
H13 H9 C9 . .
H13 C8 C9 C7 .
H13 H8 C8 . .
H13 C7 C8 C6 .
H13 H7 C7 . .
H13 C6 C7 H6 .
H13 H6 C6 . .
H13 C1 C2 O1 .
H13 H1 C1 . .
H13 H1A C1 . .
H13 O1 C1 HO1 .
H13 HO1 O1 . .
H13 C22 C21 C23 .
H13 H22 C22 . .
H13 H22A C22 . .
H13 C23 C22 C24 .
H13 H23 C23 . .
H13 H23A C23 . .
H13 C24 C23 C25 .
H13 H24 C24 . .
H13 H24A C24 . .
H13 C25 C24 C26 .
H13 H25 C25 . .
H13 H25A C25 . .
H13 C26 C25 C27 .
H13 H26 C26 . .
H13 H26A C26 . .
H13 C27 C26 C28 .
H13 H27 C27 . .
H13 H27A C27 . .
H13 C28 C27 C29 .
H13 H28 C28 . .
H13 H28A C28 . .
H13 C29 C28 C30 .
H13 H29 C29 . .
H13 H29A C29 . .
H13 C30 C29 C31 .
H13 H30 C30 . .
H13 H30A C30 . .
H13 C31 C30 C32 .
H13 H31 C31 . .
H13 H31A C31 . .
H13 C32 C31 C33 .
H13 H32 C32 . .
H13 H32A C32 . .
H13 C33 C32 H33 .
H13 H33B C33 . .
H13 H33A C33 . .
H13 H33 C33 . END
H13 C5 C6 . 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
H13 C21 O21 double 1.220 0.020
H13 N2 C21 single 1.330 0.020
H13 C22 C21 single 1.510 0.020
H13 C2 N2 single 1.450 0.020
H13 C1 C2 single 1.524 0.020
H13 C3 C2 single 1.524 0.020
H13 O1 C1 single 1.432 0.020
H13 C4 C3 single 1.524 0.020
H13 C5 C4 single 1.480 0.020
H13 O4 C4 single 1.432 0.020
H13 C5 C6 double 1.390 0.020
H13 C10 C5 single 1.390 0.020
H13 C6 C7 single 1.390 0.020
H13 C7 C8 double 1.390 0.020
H13 C8 C9 single 1.390 0.020
H13 C9 C10 double 1.390 0.020
H13 C23 C22 single 1.524 0.020
H13 C24 C23 single 1.524 0.020
H13 C25 C24 single 1.524 0.020
H13 C26 C25 single 1.524 0.020
H13 C27 C26 single 1.524 0.020
H13 C28 C27 single 1.524 0.020
H13 C29 C28 single 1.524 0.020
H13 C30 C29 single 1.524 0.020
H13 C31 C30 single 1.524 0.020
H13 C32 C31 single 1.524 0.020
H13 C33 C32 single 1.513 0.020
H13 HN2 N2 single 1.010 0.020
H13 H2 C2 single 1.099 0.020
H13 H1 C1 single 1.092 0.020
H13 H1A C1 single 1.092 0.020
H13 HO1 O1 single 0.967 0.020
H13 H3 C3 single 1.092 0.020
H13 H3A C3 single 1.092 0.020
H13 H4 C4 single 1.099 0.020
H13 H6 C6 single 1.083 0.020
H13 H7 C7 single 1.083 0.020
H13 H8 C8 single 1.083 0.020
H13 H9 C9 single 1.083 0.020
H13 H10 C10 single 1.083 0.020
H13 HO4 O4 single 0.967 0.020
H13 H22 C22 single 1.092 0.020
H13 H22A C22 single 1.092 0.020
H13 H23 C23 single 1.092 0.020
H13 H23A C23 single 1.092 0.020
H13 H24 C24 single 1.092 0.020
H13 H24A C24 single 1.092 0.020
H13 H25 C25 single 1.092 0.020
H13 H25A C25 single 1.092 0.020
H13 H26 C26 single 1.092 0.020
H13 H26A C26 single 1.092 0.020
H13 H27 C27 single 1.092 0.020
H13 H27A C27 single 1.092 0.020
H13 H28 C28 single 1.092 0.020
H13 H28A C28 single 1.092 0.020
H13 H29 C29 single 1.092 0.020
H13 H29A C29 single 1.092 0.020
H13 H30 C30 single 1.092 0.020
H13 H30A C30 single 1.092 0.020
H13 H31 C31 single 1.092 0.020
H13 H31A C31 single 1.092 0.020
H13 H32 C32 single 1.092 0.020
H13 H32A C32 single 1.092 0.020
H13 H33 C33 single 1.059 0.020
H13 H33A C33 single 1.059 0.020
H13 H33B C33 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
H13 O21 C21 N2 123.000 3.000
H13 O21 C21 C22 120.500 3.000
H13 N2 C21 C22 116.500 3.000
H13 C21 N2 HN2 120.000 3.000
H13 C21 N2 C2 121.500 3.000
H13 HN2 N2 C2 118.500 3.000
H13 N2 C2 H2 108.550 3.000
H13 N2 C2 C3 110.000 3.000
H13 N2 C2 C1 110.000 3.000
H13 H2 C2 C3 108.340 3.000
H13 H2 C2 C1 108.340 3.000
H13 C3 C2 C1 109.470 3.000
H13 C2 C3 H3 109.470 3.000
H13 C2 C3 H3A 109.470 3.000
H13 C2 C3 C4 111.000 3.000
H13 H3 C3 H3A 107.900 3.000
H13 H3 C3 C4 109.470 3.000
H13 H3A C3 C4 109.470 3.000
H13 C3 C4 H4 108.340 3.000
H13 C3 C4 O4 109.470 3.000
H13 C3 C4 C5 109.470 3.000
H13 H4 C4 O4 109.470 3.000
H13 H4 C4 C5 109.470 3.000
H13 O4 C4 C5 109.470 3.000
H13 C4 O4 HO4 109.470 3.000
H13 C4 C5 C10 120.000 3.000
H13 C4 C5 C6 120.000 3.000
H13 C10 C5 C6 120.000 3.000
H13 C5 C10 H10 120.000 3.000
H13 C5 C10 C9 120.000 3.000
H13 H10 C10 C9 120.000 3.000
H13 C10 C9 H9 120.000 3.000
H13 C10 C9 C8 120.000 3.000
H13 H9 C9 C8 120.000 3.000
H13 C9 C8 H8 120.000 3.000
H13 C9 C8 C7 120.000 3.000
H13 H8 C8 C7 120.000 3.000
H13 C8 C7 H7 120.000 3.000
H13 C8 C7 C6 120.000 3.000
H13 H7 C7 C6 120.000 3.000
H13 C7 C6 H6 120.000 3.000
H13 C7 C6 C5 120.000 3.000
H13 H6 C6 C5 120.000 3.000
H13 C2 C1 H1 109.470 3.000
H13 C2 C1 H1A 109.470 3.000
H13 C2 C1 O1 109.470 3.000
H13 H1 C1 H1A 107.900 3.000
H13 H1 C1 O1 109.470 3.000
H13 H1A C1 O1 109.470 3.000
H13 C1 O1 HO1 109.470 3.000
H13 C21 C22 H22 109.470 3.000
H13 C21 C22 H22A 109.470 3.000
H13 C21 C22 C23 109.470 3.000
H13 H22 C22 H22A 107.900 3.000
H13 H22 C22 C23 109.470 3.000
H13 H22A C22 C23 109.470 3.000
H13 C22 C23 H23 109.470 3.000
H13 C22 C23 H23A 109.470 3.000
H13 C22 C23 C24 111.000 3.000
H13 H23 C23 H23A 107.900 3.000
H13 H23 C23 C24 109.470 3.000
H13 H23A C23 C24 109.470 3.000
H13 C23 C24 H24 109.470 3.000
H13 C23 C24 H24A 109.470 3.000
H13 C23 C24 C25 111.000 3.000
H13 H24 C24 H24A 107.900 3.000
H13 H24 C24 C25 109.470 3.000
H13 H24A C24 C25 109.470 3.000
H13 C24 C25 H25 109.470 3.000
H13 C24 C25 H25A 109.470 3.000
H13 C24 C25 C26 111.000 3.000
H13 H25 C25 H25A 107.900 3.000
H13 H25 C25 C26 109.470 3.000
H13 H25A C25 C26 109.470 3.000
H13 C25 C26 H26 109.470 3.000
H13 C25 C26 H26A 109.470 3.000
H13 C25 C26 C27 111.000 3.000
H13 H26 C26 H26A 107.900 3.000
H13 H26 C26 C27 109.470 3.000
H13 H26A C26 C27 109.470 3.000
H13 C26 C27 H27 109.470 3.000
H13 C26 C27 H27A 109.470 3.000
H13 C26 C27 C28 111.000 3.000
H13 H27 C27 H27A 107.900 3.000
H13 H27 C27 C28 109.470 3.000
H13 H27A C27 C28 109.470 3.000
H13 C27 C28 H28 109.470 3.000
H13 C27 C28 H28A 109.470 3.000
H13 C27 C28 C29 111.000 3.000
H13 H28 C28 H28A 107.900 3.000
H13 H28 C28 C29 109.470 3.000
H13 H28A C28 C29 109.470 3.000
H13 C28 C29 H29 109.470 3.000
H13 C28 C29 H29A 109.470 3.000
H13 C28 C29 C30 111.000 3.000
H13 H29 C29 H29A 107.900 3.000
H13 H29 C29 C30 109.470 3.000
H13 H29A C29 C30 109.470 3.000
H13 C29 C30 H30 109.470 3.000
H13 C29 C30 H30A 109.470 3.000
H13 C29 C30 C31 111.000 3.000
H13 H30 C30 H30A 107.900 3.000
H13 H30 C30 C31 109.470 3.000
H13 H30A C30 C31 109.470 3.000
H13 C30 C31 H31 109.470 3.000
H13 C30 C31 H31A 109.470 3.000
H13 C30 C31 C32 111.000 3.000
H13 H31 C31 H31A 107.900 3.000
H13 H31 C31 C32 109.470 3.000
H13 H31A C31 C32 109.470 3.000
H13 C31 C32 H32 109.470 3.000
H13 C31 C32 H32A 109.470 3.000
H13 C31 C32 C33 111.000 3.000
H13 H32 C32 H32A 107.900 3.000
H13 H32 C32 C33 109.470 3.000
H13 H32A C32 C33 109.470 3.000
H13 C32 C33 H33B 109.470 3.000
H13 C32 C33 H33A 109.470 3.000
H13 C32 C33 H33 109.470 3.000
H13 H33B C33 H33A 109.470 3.000
H13 H33B C33 H33 109.470 3.000
H13 H33A C33 H33 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
H13 CONST_1 O21 C21 N2 C2 0.000 0.000 0
H13 var_1 C21 N2 C2 C1 85.016 20.000 3
H13 var_2 N2 C2 C3 C4 65.027 20.000 3
H13 var_3 C2 C3 C4 C5 -174.982 20.000 3
H13 var_4 C3 C4 O4 HO4 59.997 20.000 1
H13 var_5 C3 C4 C5 C10 -80.354 20.000 1
H13 CONST_2 C4 C5 C6 C7 180.000 0.000 0
H13 CONST_3 C4 C5 C10 C9 180.000 0.000 0
H13 CONST_4 C5 C10 C9 C8 0.000 0.000 0
H13 CONST_5 C10 C9 C8 C7 0.000 0.000 0
H13 CONST_6 C9 C8 C7 C6 0.000 0.000 0
H13 CONST_7 C8 C7 C6 C5 0.000 0.000 0
H13 var_6 N2 C2 C1 O1 64.992 20.000 3
H13 var_7 C2 C1 O1 HO1 -179.993 20.000 1
H13 var_8 O21 C21 C22 C23 0.002 20.000 3
H13 var_9 C21 C22 C23 C24 179.962 20.000 3
H13 var_10 C22 C23 C24 C25 -179.977 20.000 3
H13 var_11 C23 C24 C25 C26 -179.945 20.000 3
H13 var_12 C24 C25 C26 C27 180.000 20.000 3
H13 var_13 C25 C26 C27 C28 179.945 20.000 3
H13 var_14 C26 C27 C28 C29 180.000 20.000 3
H13 var_15 C27 C28 C29 C30 -179.945 20.000 3
H13 var_16 C28 C29 C30 C31 180.000 20.000 3
H13 var_17 C29 C30 C31 C32 179.945 20.000 3
H13 var_18 C30 C31 C32 C33 179.977 20.000 3
H13 var_19 C31 C32 C33 H33 -59.936 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
H13 chir_01 C2 N2 C1 C3 negativ
H13 chir_02 C4 C3 C5 O4 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
H13 plan-1 C21 0.020
H13 plan-1 O21 0.020
H13 plan-1 N2 0.020
H13 plan-1 C22 0.020
H13 plan-1 HN2 0.020
H13 plan-2 N2 0.020
H13 plan-2 C21 0.020
H13 plan-2 C2 0.020
H13 plan-2 HN2 0.020
H13 plan-3 C5 0.020
H13 plan-3 C4 0.020
H13 plan-3 C6 0.020
H13 plan-3 C10 0.020
H13 plan-3 C7 0.020
H13 plan-3 C8 0.020
H13 plan-3 C9 0.020
H13 plan-3 H6 0.020
H13 plan-3 H7 0.020
H13 plan-3 H8 0.020
H13 plan-3 H9 0.020
H13 plan-3 H10 0.020
# ------------------------------------------------------
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