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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
UB3 UB3 'N-[(S)-({[(benzyloxy)carbonyl]amino}' non-polymer 62 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UB3
#
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
UB3 O29 O O 0.000 0.000 0.000 0.000
UB3 C7 C C 0.000 0.177 -0.892 -0.807
UB3 O6 O O2 0.000 1.183 -0.803 -1.698
UB3 C5 C CH2 0.000 2.016 0.385 -1.636
UB3 H5 H H 0.000 2.487 0.447 -0.652
UB3 H5A H H 0.000 1.399 1.271 -1.799
UB3 C4 C CR6 0.000 3.080 0.308 -2.700
UB3 C3 C CR16 0.000 2.837 0.826 -3.958
UB3 H3 H H 0.000 1.883 1.287 -4.179
UB3 C2 C CR16 0.000 3.814 0.754 -4.934
UB3 H2 H H 0.000 3.623 1.159 -5.920
UB3 C30 C CR16 0.000 4.299 -0.281 -2.417
UB3 H30 H H 0.000 4.489 -0.688 -1.431
UB3 C31 C CR16 0.000 5.275 -0.351 -3.393
UB3 H31 H H 0.000 6.230 -0.811 -3.171
UB3 C1 C CR16 0.000 5.033 0.167 -4.652
UB3 H1 H H 0.000 5.798 0.112 -5.417
UB3 N8 N NH1 0.000 -0.633 -1.968 -0.810
UB3 HN8 H H 0.000 -0.486 -2.708 -1.481
UB3 C9 C CH2 0.000 -1.728 -2.064 0.158
UB3 H9 H H 0.000 -1.488 -1.464 1.039
UB3 H9A H H 0.000 -1.860 -3.106 0.455
UB3 P10 P P 0.000 -3.267 -1.446 -0.599
UB3 O12 O O 0.000 -3.591 -2.259 -1.792
UB3 O11 O OH1 0.000 -3.070 0.092 -1.036
UB3 HO11 H H 0.000 -2.852 0.759 -0.371
UB3 N13 N NH1 0.000 -4.525 -1.556 0.514
UB3 HN13 H H 0.000 -4.442 -1.969 1.432
UB3 C14 C CH1 0.000 -5.759 -0.971 -0.027
UB3 H14 H H 0.000 -5.506 -0.219 -0.787
UB3 C15 C CH1 0.000 -6.608 -2.074 -0.663
UB3 H15 H H 0.000 -6.006 -2.619 -1.404
UB3 C17 C CH3 0.000 -7.822 -1.450 -1.351
UB3 H17B H H 0.000 -8.470 -2.216 -1.692
UB3 H17A H H 0.000 -8.339 -0.831 -0.665
UB3 H17 H H 0.000 -7.501 -0.868 -2.177
UB3 C16 C CH3 0.000 -7.081 -3.044 0.423
UB3 H16B H H 0.000 -7.626 -3.836 -0.023
UB3 H16A H H 0.000 -6.242 -3.439 0.935
UB3 H16 H H 0.000 -7.703 -2.531 1.110
UB3 C18 C C 0.000 -6.535 -0.319 1.087
UB3 O28 O O 0.000 -6.269 -0.573 2.243
UB3 N19 N NH1 0.000 -7.527 0.548 0.799
UB3 HN19 H H 0.000 -7.800 0.702 -0.161
UB3 C20 C CH1 0.000 -8.209 1.265 1.879
UB3 H20 H H 0.000 -7.490 1.495 2.677
UB3 C21 C C 0.000 -9.316 0.406 2.433
UB3 O23 O OC -0.500 -10.029 0.831 3.369
UB3 O22 O OC -0.500 -9.523 -0.732 1.956
UB3 C24 C CH2 0.000 -8.798 2.568 1.333
UB3 H24 H H 0.000 -9.383 3.057 2.115
UB3 H24A H H 0.000 -9.446 2.345 0.482
UB3 C25 C CH1 0.000 -7.665 3.492 0.886
UB3 H25 H H 0.000 -7.025 2.965 0.165
UB3 C27 C CH3 0.000 -6.832 3.903 2.101
UB3 H27B H H 0.000 -6.046 4.543 1.792
UB3 H27A H H 0.000 -7.448 4.412 2.797
UB3 H27 H H 0.000 -6.423 3.039 2.558
UB3 C26 C CH3 0.000 -8.255 4.740 0.226
UB3 H26B H H 0.000 -7.470 5.381 -0.084
UB3 H26A H H 0.000 -8.831 4.456 -0.616
UB3 H26 H H 0.000 -8.872 5.249 0.920
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
UB3 O29 n/a C7 START
UB3 C7 O29 N8 .
UB3 O6 C7 C5 .
UB3 C5 O6 C4 .
UB3 H5 C5 . .
UB3 H5A C5 . .
UB3 C4 C5 C30 .
UB3 C3 C4 C2 .
UB3 H3 C3 . .
UB3 C2 C3 H2 .
UB3 H2 C2 . .
UB3 C30 C4 C31 .
UB3 H30 C30 . .
UB3 C31 C30 C1 .
UB3 H31 C31 . .
UB3 C1 C31 H1 .
UB3 H1 C1 . .
UB3 N8 C7 C9 .
UB3 HN8 N8 . .
UB3 C9 N8 P10 .
UB3 H9 C9 . .
UB3 H9A C9 . .
UB3 P10 C9 N13 .
UB3 O12 P10 . .
UB3 O11 P10 HO11 .
UB3 HO11 O11 . .
UB3 N13 P10 C14 .
UB3 HN13 N13 . .
UB3 C14 N13 C18 .
UB3 H14 C14 . .
UB3 C15 C14 C16 .
UB3 H15 C15 . .
UB3 C17 C15 H17 .
UB3 H17B C17 . .
UB3 H17A C17 . .
UB3 H17 C17 . .
UB3 C16 C15 H16 .
UB3 H16B C16 . .
UB3 H16A C16 . .
UB3 H16 C16 . .
UB3 C18 C14 N19 .
UB3 O28 C18 . .
UB3 N19 C18 C20 .
UB3 HN19 N19 . .
UB3 C20 N19 C24 .
UB3 H20 C20 . .
UB3 C21 C20 O22 .
UB3 O23 C21 . .
UB3 O22 C21 . .
UB3 C24 C20 C25 .
UB3 H24 C24 . .
UB3 H24A C24 . .
UB3 C25 C24 C26 .
UB3 H25 C25 . .
UB3 C27 C25 H27 .
UB3 H27B C27 . .
UB3 H27A C27 . .
UB3 H27 C27 . .
UB3 C26 C25 H26 .
UB3 H26B C26 . .
UB3 H26A C26 . .
UB3 H26 C26 . END
UB3 C1 C2 . 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
UB3 C1 C2 double 1.390 0.020
UB3 C1 C31 single 1.390 0.020
UB3 H1 C1 single 1.083 0.020
UB3 C2 C3 single 1.390 0.020
UB3 H2 C2 single 1.083 0.020
UB3 C3 C4 double 1.390 0.020
UB3 H3 C3 single 1.083 0.020
UB3 C4 C5 single 1.511 0.020
UB3 C30 C4 single 1.390 0.020
UB3 C5 O6 single 1.426 0.020
UB3 H5 C5 single 1.092 0.020
UB3 H5A C5 single 1.092 0.020
UB3 O6 C7 single 1.454 0.020
UB3 N8 C7 single 1.330 0.020
UB3 C7 O29 double 1.220 0.020
UB3 C9 N8 single 1.450 0.020
UB3 HN8 N8 single 1.010 0.020
UB3 P10 C9 single 1.812 0.020
UB3 H9 C9 single 1.092 0.020
UB3 H9A C9 single 1.092 0.020
UB3 N13 P10 single 1.750 0.020
UB3 O12 P10 double 1.480 0.020
UB3 O11 P10 single 1.610 0.020
UB3 HO11 O11 single 0.967 0.020
UB3 C14 N13 single 1.450 0.020
UB3 HN13 N13 single 1.010 0.020
UB3 C15 C14 single 1.524 0.020
UB3 C18 C14 single 1.500 0.020
UB3 H14 C14 single 1.099 0.020
UB3 C16 C15 single 1.524 0.020
UB3 C17 C15 single 1.524 0.020
UB3 H15 C15 single 1.099 0.020
UB3 H16 C16 single 1.059 0.020
UB3 H16A C16 single 1.059 0.020
UB3 H16B C16 single 1.059 0.020
UB3 H17 C17 single 1.059 0.020
UB3 H17A C17 single 1.059 0.020
UB3 H17B C17 single 1.059 0.020
UB3 O28 C18 double 1.220 0.020
UB3 N19 C18 single 1.330 0.020
UB3 C20 N19 single 1.450 0.020
UB3 HN19 N19 single 1.010 0.020
UB3 C24 C20 single 1.524 0.020
UB3 C21 C20 single 1.500 0.020
UB3 H20 C20 single 1.099 0.020
UB3 O22 C21 deloc 1.250 0.020
UB3 O23 C21 deloc 1.250 0.020
UB3 C31 C30 double 1.390 0.020
UB3 H30 C30 single 1.083 0.020
UB3 H31 C31 single 1.083 0.020
UB3 C25 C24 single 1.524 0.020
UB3 H24 C24 single 1.092 0.020
UB3 H24A C24 single 1.092 0.020
UB3 C27 C25 single 1.524 0.020
UB3 C26 C25 single 1.524 0.020
UB3 H25 C25 single 1.099 0.020
UB3 H26 C26 single 1.059 0.020
UB3 H26A C26 single 1.059 0.020
UB3 H26B C26 single 1.059 0.020
UB3 H27 C27 single 1.059 0.020
UB3 H27A C27 single 1.059 0.020
UB3 H27B C27 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
UB3 O29 C7 O6 119.000 3.000
UB3 O29 C7 N8 123.000 3.000
UB3 O6 C7 N8 118.000 3.000
UB3 C7 O6 C5 120.000 3.000
UB3 O6 C5 H5 109.470 3.000
UB3 O6 C5 H5A 109.470 3.000
UB3 O6 C5 C4 109.470 3.000
UB3 H5 C5 H5A 107.900 3.000
UB3 H5 C5 C4 109.470 3.000
UB3 H5A C5 C4 109.470 3.000
UB3 C5 C4 C3 120.000 3.000
UB3 C5 C4 C30 120.000 3.000
UB3 C3 C4 C30 120.000 3.000
UB3 C4 C3 H3 120.000 3.000
UB3 C4 C3 C2 120.000 3.000
UB3 H3 C3 C2 120.000 3.000
UB3 C3 C2 H2 120.000 3.000
UB3 C3 C2 C1 120.000 3.000
UB3 H2 C2 C1 120.000 3.000
UB3 C4 C30 H30 120.000 3.000
UB3 C4 C30 C31 120.000 3.000
UB3 H30 C30 C31 120.000 3.000
UB3 C30 C31 H31 120.000 3.000
UB3 C30 C31 C1 120.000 3.000
UB3 H31 C31 C1 120.000 3.000
UB3 C31 C1 H1 120.000 3.000
UB3 C31 C1 C2 120.000 3.000
UB3 H1 C1 C2 120.000 3.000
UB3 C7 N8 HN8 120.000 3.000
UB3 C7 N8 C9 121.500 3.000
UB3 HN8 N8 C9 118.500 3.000
UB3 N8 C9 H9 109.470 3.000
UB3 N8 C9 H9A 109.470 3.000
UB3 N8 C9 P10 109.500 3.000
UB3 H9 C9 H9A 107.900 3.000
UB3 H9 C9 P10 109.500 3.000
UB3 H9A C9 P10 109.500 3.000
UB3 C9 P10 O12 109.500 3.000
UB3 C9 P10 O11 109.500 3.000
UB3 C9 P10 N13 109.500 3.000
UB3 O12 P10 O11 109.500 3.000
UB3 O12 P10 N13 109.500 3.000
UB3 O11 P10 N13 109.500 3.000
UB3 P10 O11 HO11 120.000 3.000
UB3 P10 N13 HN13 120.000 3.000
UB3 P10 N13 C14 120.000 3.000
UB3 HN13 N13 C14 118.500 3.000
UB3 N13 C14 H14 108.550 3.000
UB3 N13 C14 C15 110.000 3.000
UB3 N13 C14 C18 111.600 3.000
UB3 H14 C14 C15 108.340 3.000
UB3 H14 C14 C18 108.810 3.000
UB3 C15 C14 C18 109.470 3.000
UB3 C14 C15 H15 108.340 3.000
UB3 C14 C15 C17 111.000 3.000
UB3 C14 C15 C16 111.000 3.000
UB3 H15 C15 C17 108.340 3.000
UB3 H15 C15 C16 108.340 3.000
UB3 C17 C15 C16 111.000 3.000
UB3 C15 C17 H17B 109.470 3.000
UB3 C15 C17 H17A 109.470 3.000
UB3 C15 C17 H17 109.470 3.000
UB3 H17B C17 H17A 109.470 3.000
UB3 H17B C17 H17 109.470 3.000
UB3 H17A C17 H17 109.470 3.000
UB3 C15 C16 H16B 109.470 3.000
UB3 C15 C16 H16A 109.470 3.000
UB3 C15 C16 H16 109.470 3.000
UB3 H16B C16 H16A 109.470 3.000
UB3 H16B C16 H16 109.470 3.000
UB3 H16A C16 H16 109.470 3.000
UB3 C14 C18 O28 120.500 3.000
UB3 C14 C18 N19 116.500 3.000
UB3 O28 C18 N19 123.000 3.000
UB3 C18 N19 HN19 120.000 3.000
UB3 C18 N19 C20 121.500 3.000
UB3 HN19 N19 C20 118.500 3.000
UB3 N19 C20 H20 108.550 3.000
UB3 N19 C20 C21 111.600 3.000
UB3 N19 C20 C24 110.000 3.000
UB3 H20 C20 C21 108.810 3.000
UB3 H20 C20 C24 108.340 3.000
UB3 C21 C20 C24 109.470 3.000
UB3 C20 C21 O23 118.500 3.000
UB3 C20 C21 O22 118.500 3.000
UB3 O23 C21 O22 123.000 3.000
UB3 C20 C24 H24 109.470 3.000
UB3 C20 C24 H24A 109.470 3.000
UB3 C20 C24 C25 111.000 3.000
UB3 H24 C24 H24A 107.900 3.000
UB3 H24 C24 C25 109.470 3.000
UB3 H24A C24 C25 109.470 3.000
UB3 C24 C25 H25 108.340 3.000
UB3 C24 C25 C27 111.000 3.000
UB3 C24 C25 C26 111.000 3.000
UB3 H25 C25 C27 108.340 3.000
UB3 H25 C25 C26 108.340 3.000
UB3 C27 C25 C26 111.000 3.000
UB3 C25 C27 H27B 109.470 3.000
UB3 C25 C27 H27A 109.470 3.000
UB3 C25 C27 H27 109.470 3.000
UB3 H27B C27 H27A 109.470 3.000
UB3 H27B C27 H27 109.470 3.000
UB3 H27A C27 H27 109.470 3.000
UB3 C25 C26 H26B 109.470 3.000
UB3 C25 C26 H26A 109.470 3.000
UB3 C25 C26 H26 109.470 3.000
UB3 H26B C26 H26A 109.470 3.000
UB3 H26B C26 H26 109.470 3.000
UB3 H26A C26 H26 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
UB3 var_1 O29 C7 O6 C5 0.068 20.000 1
UB3 var_2 C7 O6 C5 C4 179.992 20.000 1
UB3 var_3 O6 C5 C4 C30 -89.980 20.000 2
UB3 CONST_1 C5 C4 C3 C2 180.000 0.000 0
UB3 CONST_2 C4 C3 C2 C1 0.000 0.000 0
UB3 CONST_3 C5 C4 C30 C31 180.000 0.000 0
UB3 CONST_4 C4 C30 C31 C1 0.000 0.000 0
UB3 CONST_5 C30 C31 C1 C2 0.000 0.000 0
UB3 CONST_6 C31 C1 C2 C3 0.000 0.000 0
UB3 CONST_7 O29 C7 N8 C9 0.000 0.000 0
UB3 var_4 C7 N8 C9 P10 95.016 20.000 3
UB3 var_5 N8 C9 P10 N13 -179.988 20.000 1
UB3 var_6 C9 P10 O11 HO11 -59.971 20.000 1
UB3 var_7 C9 P10 N13 C14 175.661 20.000 1
UB3 var_8 P10 N13 C14 C18 -145.618 20.000 3
UB3 var_9 N13 C14 C15 C16 65.796 20.000 3
UB3 var_10 C14 C15 C17 H17 66.685 20.000 3
UB3 var_11 C14 C15 C16 H16 62.947 20.000 3
UB3 var_12 N13 C14 C18 N19 164.263 20.000 3
UB3 CONST_8 C14 C18 N19 C20 180.000 0.000 0
UB3 var_13 C18 N19 C20 C24 154.976 20.000 3
UB3 var_14 N19 C20 C21 O22 -0.009 20.000 3
UB3 var_15 N19 C20 C24 C25 -65.008 20.000 3
UB3 var_16 C20 C24 C25 C26 174.961 20.000 3
UB3 var_17 C24 C25 C27 H27 59.968 20.000 3
UB3 var_18 C24 C25 C26 H26 60.014 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
UB3 chir_01 C14 N13 C15 C18 negativ
UB3 chir_02 C15 C14 C16 C17 negativ
UB3 chir_03 C20 N19 C21 C24 positiv
UB3 chir_04 C25 C24 C26 C27 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
UB3 plan-1 C1 0.020
UB3 plan-1 C2 0.020
UB3 plan-1 C31 0.020
UB3 plan-1 H1 0.020
UB3 plan-1 C3 0.020
UB3 plan-1 C4 0.020
UB3 plan-1 C30 0.020
UB3 plan-1 H2 0.020
UB3 plan-1 H3 0.020
UB3 plan-1 C5 0.020
UB3 plan-1 H30 0.020
UB3 plan-1 H31 0.020
UB3 plan-2 C7 0.020
UB3 plan-2 O6 0.020
UB3 plan-2 N8 0.020
UB3 plan-2 O29 0.020
UB3 plan-2 HN8 0.020
UB3 plan-3 N8 0.020
UB3 plan-3 C7 0.020
UB3 plan-3 C9 0.020
UB3 plan-3 HN8 0.020
UB3 plan-4 N13 0.020
UB3 plan-4 P10 0.020
UB3 plan-4 C14 0.020
UB3 plan-4 HN13 0.020
UB3 plan-5 C18 0.020
UB3 plan-5 C14 0.020
UB3 plan-5 N19 0.020
UB3 plan-5 O28 0.020
UB3 plan-5 HN19 0.020
UB3 plan-6 N19 0.020
UB3 plan-6 C18 0.020
UB3 plan-6 C20 0.020
UB3 plan-6 HN19 0.020
UB3 plan-7 C21 0.020
UB3 plan-7 C20 0.020
UB3 plan-7 O22 0.020
UB3 plan-7 O23 0.020
# ------------------------------------------------------
|
