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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
U15 U15 '"METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY' non-polymer 59 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U15
#
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
U15 O22 O O 0.000 0.000 0.000 0.000
U15 C20 C C 0.000 -1.104 -0.413 0.286
U15 C14 C CH1 0.000 -1.523 -0.506 1.730
U15 H14 H H 0.000 -1.848 -1.532 1.952
U15 C7 C CH1 0.000 -2.679 0.464 1.989
U15 H7 H H 0.000 -3.558 0.148 1.410
U15 C3 C CR6 0.000 -3.016 0.461 3.458
U15 C1 C CR16 0.000 -2.245 1.188 4.346
U15 H1 H H 0.000 -1.396 1.757 3.987
U15 C4 C CR16 0.000 -2.557 1.189 5.692
U15 H4 H H 0.000 -1.957 1.763 6.386
U15 C5 C CR6 0.000 -3.635 0.455 6.153
U15 C9 C CH3 0.000 -3.974 0.454 7.621
U15 H93 H H 0.000 -3.685 1.377 8.051
U15 H92 H H 0.000 -5.017 0.319 7.743
U15 H91 H H 0.000 -3.457 -0.336 8.102
U15 C2 C CR16 0.000 -4.403 -0.275 5.266
U15 H2 H H 0.000 -5.248 -0.849 5.626
U15 C6 C CR16 0.000 -4.093 -0.273 3.919
U15 H6 H H 0.000 -4.694 -0.847 3.224
U15 N15 N NH2 0.000 -2.282 1.817 1.580
U15 H152 H H 0.000 -2.803 2.308 0.863
U15 H151 H H 0.000 -1.485 2.270 2.013
U15 O19 O OH1 0.000 -0.418 -0.165 2.570
U15 HO19 H H 0.000 -0.132 0.738 2.374
U15 N23 N NH1 0.000 -1.956 -0.788 -0.689
U15 HN23 H H 0.000 -2.875 -1.132 -0.452
U15 C24 C CH1 0.000 -1.548 -0.698 -2.094
U15 H24 H H 0.000 -0.904 0.182 -2.233
U15 C28 C CH3 0.000 -0.778 -1.961 -2.483
U15 H283 H H 0.000 -0.482 -1.897 -3.498
U15 H282 H H 0.000 0.082 -2.054 -1.871
U15 H281 H H 0.000 -1.398 -2.809 -2.349
U15 C27 C C 0.000 -2.772 -0.568 -2.963
U15 O35 O O 0.000 -3.876 -0.551 -2.460
U15 N36 N NH1 0.000 -2.640 -0.468 -4.301
U15 HN36 H H 0.000 -1.721 -0.482 -4.720
U15 C37 C CH1 0.000 -3.829 -0.341 -5.147
U15 H37 H H 0.000 -4.651 -0.930 -4.716
U15 C39 C CH2 0.000 -3.513 -0.858 -6.552
U15 H391 H H 0.000 -2.643 -0.329 -6.947
U15 H392 H H 0.000 -4.370 -0.684 -7.205
U15 C48 C CH1 0.000 -3.215 -2.357 -6.489
U15 H48 H H 0.000 -2.420 -2.542 -5.752
U15 C51 C CH3 0.000 -2.757 -2.846 -7.864
U15 H513 H H 0.000 -3.520 -2.663 -8.577
U15 H512 H H 0.000 -1.878 -2.328 -8.150
U15 H511 H H 0.000 -2.556 -3.885 -7.823
U15 C53 C CH3 0.000 -4.480 -3.112 -6.075
U15 H533 H H 0.000 -4.275 -4.151 -6.030
U15 H532 H H 0.000 -4.798 -2.775 -5.122
U15 H531 H H 0.000 -5.246 -2.935 -6.784
U15 C41 C C 0.000 -4.237 1.107 -5.226
U15 O42 O O -0.500 -3.578 1.977 -4.614
U15 O43 O O2 -0.500 -5.236 1.440 -5.902
U15 C44 C CH3 0.000 -5.702 2.860 -6.027
U15 H443 H H 0.000 -5.948 3.256 -5.068
U15 H442 H H 0.000 -4.939 3.466 -6.457
U15 H441 H H 0.000 -6.567 2.914 -6.647
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
U15 O22 n/a C20 START
U15 C20 O22 N23 .
U15 C14 C20 O19 .
U15 H14 C14 . .
U15 C7 C14 N15 .
U15 H7 C7 . .
U15 C3 C7 C1 .
U15 C1 C3 C4 .
U15 H1 C1 . .
U15 C4 C1 C5 .
U15 H4 C4 . .
U15 C5 C4 C2 .
U15 C9 C5 H91 .
U15 H93 C9 . .
U15 H92 C9 . .
U15 H91 C9 . .
U15 C2 C5 C6 .
U15 H2 C2 . .
U15 C6 C2 H6 .
U15 H6 C6 . .
U15 N15 C7 H151 .
U15 H152 N15 . .
U15 H151 N15 . .
U15 O19 C14 HO19 .
U15 HO19 O19 . .
U15 N23 C20 C24 .
U15 HN23 N23 . .
U15 C24 N23 C27 .
U15 H24 C24 . .
U15 C28 C24 H281 .
U15 H283 C28 . .
U15 H282 C28 . .
U15 H281 C28 . .
U15 C27 C24 N36 .
U15 O35 C27 . .
U15 N36 C27 C37 .
U15 HN36 N36 . .
U15 C37 N36 C41 .
U15 H37 C37 . .
U15 C39 C37 C48 .
U15 H391 C39 . .
U15 H392 C39 . .
U15 C48 C39 C53 .
U15 H48 C48 . .
U15 C51 C48 H511 .
U15 H513 C51 . .
U15 H512 C51 . .
U15 H511 C51 . .
U15 C53 C48 H531 .
U15 H533 C53 . .
U15 H532 C53 . .
U15 H531 C53 . .
U15 C41 C37 O43 .
U15 O42 C41 . .
U15 O43 C41 C44 .
U15 C44 O43 H441 .
U15 H443 C44 . .
U15 H442 C44 . .
U15 H441 C44 . END
U15 C3 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
U15 O42 C41 deloc 1.220 0.020
U15 O43 C41 deloc 1.454 0.020
U15 C41 C37 single 1.500 0.020
U15 C44 O43 single 1.426 0.020
U15 H441 C44 single 1.059 0.020
U15 H442 C44 single 1.059 0.020
U15 H443 C44 single 1.059 0.020
U15 C39 C37 single 1.524 0.020
U15 C37 N36 single 1.450 0.020
U15 H37 C37 single 1.099 0.020
U15 C48 C39 single 1.524 0.020
U15 H391 C39 single 1.092 0.020
U15 H392 C39 single 1.092 0.020
U15 C53 C48 single 1.524 0.020
U15 C51 C48 single 1.524 0.020
U15 H48 C48 single 1.099 0.020
U15 H531 C53 single 1.059 0.020
U15 H532 C53 single 1.059 0.020
U15 H533 C53 single 1.059 0.020
U15 H511 C51 single 1.059 0.020
U15 H512 C51 single 1.059 0.020
U15 H513 C51 single 1.059 0.020
U15 N36 C27 single 1.330 0.020
U15 HN36 N36 single 1.010 0.020
U15 O35 C27 double 1.220 0.020
U15 C27 C24 single 1.500 0.020
U15 C28 C24 single 1.524 0.020
U15 C24 N23 single 1.450 0.020
U15 H24 C24 single 1.099 0.020
U15 H281 C28 single 1.059 0.020
U15 H282 C28 single 1.059 0.020
U15 H283 C28 single 1.059 0.020
U15 N23 C20 single 1.330 0.020
U15 HN23 N23 single 1.010 0.020
U15 C20 O22 double 1.220 0.020
U15 C14 C20 single 1.500 0.020
U15 O19 C14 single 1.432 0.020
U15 C7 C14 single 1.524 0.020
U15 H14 C14 single 1.099 0.020
U15 HO19 O19 single 0.967 0.020
U15 N15 C7 single 1.450 0.020
U15 C3 C7 single 1.480 0.020
U15 H7 C7 single 1.099 0.020
U15 H151 N15 single 1.010 0.020
U15 H152 N15 single 1.010 0.020
U15 C3 C6 double 1.390 0.020
U15 C1 C3 single 1.390 0.020
U15 C6 C2 single 1.390 0.020
U15 H6 C6 single 1.083 0.020
U15 C2 C5 double 1.390 0.020
U15 H2 C2 single 1.083 0.020
U15 C9 C5 single 1.506 0.020
U15 C5 C4 single 1.390 0.020
U15 H91 C9 single 1.059 0.020
U15 H92 C9 single 1.059 0.020
U15 H93 C9 single 1.059 0.020
U15 C4 C1 double 1.390 0.020
U15 H4 C4 single 1.083 0.020
U15 H1 C1 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
U15 O22 C20 C14 120.500 3.000
U15 O22 C20 N23 123.000 3.000
U15 C14 C20 N23 116.500 3.000
U15 C20 C14 H14 108.810 3.000
U15 C20 C14 C7 109.470 3.000
U15 C20 C14 O19 109.470 3.000
U15 H14 C14 C7 108.340 3.000
U15 H14 C14 O19 109.470 3.000
U15 C7 C14 O19 109.470 3.000
U15 C14 C7 H7 108.340 3.000
U15 C14 C7 C3 109.470 3.000
U15 C14 C7 N15 109.470 3.000
U15 H7 C7 C3 109.470 3.000
U15 H7 C7 N15 109.470 3.000
U15 C3 C7 N15 109.470 3.000
U15 C7 C3 C1 120.000 3.000
U15 C7 C3 C6 120.000 3.000
U15 C1 C3 C6 120.000 3.000
U15 C3 C1 H1 120.000 3.000
U15 C3 C1 C4 120.000 3.000
U15 H1 C1 C4 120.000 3.000
U15 C1 C4 H4 120.000 3.000
U15 C1 C4 C5 120.000 3.000
U15 H4 C4 C5 120.000 3.000
U15 C4 C5 C9 120.000 3.000
U15 C4 C5 C2 120.000 3.000
U15 C9 C5 C2 120.000 3.000
U15 C5 C9 H93 109.470 3.000
U15 C5 C9 H92 109.470 3.000
U15 C5 C9 H91 109.470 3.000
U15 H93 C9 H92 109.470 3.000
U15 H93 C9 H91 109.470 3.000
U15 H92 C9 H91 109.470 3.000
U15 C5 C2 H2 120.000 3.000
U15 C5 C2 C6 120.000 3.000
U15 H2 C2 C6 120.000 3.000
U15 C2 C6 H6 120.000 3.000
U15 C2 C6 C3 120.000 3.000
U15 H6 C6 C3 120.000 3.000
U15 C7 N15 H152 120.000 3.000
U15 C7 N15 H151 120.000 3.000
U15 H152 N15 H151 120.000 3.000
U15 C14 O19 HO19 109.470 3.000
U15 C20 N23 HN23 120.000 3.000
U15 C20 N23 C24 121.500 3.000
U15 HN23 N23 C24 118.500 3.000
U15 N23 C24 H24 108.550 3.000
U15 N23 C24 C28 110.000 3.000
U15 N23 C24 C27 111.600 3.000
U15 H24 C24 C28 108.340 3.000
U15 H24 C24 C27 108.810 3.000
U15 C28 C24 C27 109.470 3.000
U15 C24 C28 H283 109.470 3.000
U15 C24 C28 H282 109.470 3.000
U15 C24 C28 H281 109.470 3.000
U15 H283 C28 H282 109.470 3.000
U15 H283 C28 H281 109.470 3.000
U15 H282 C28 H281 109.470 3.000
U15 C24 C27 O35 120.500 3.000
U15 C24 C27 N36 116.500 3.000
U15 O35 C27 N36 123.000 3.000
U15 C27 N36 HN36 120.000 3.000
U15 C27 N36 C37 121.500 3.000
U15 HN36 N36 C37 118.500 3.000
U15 N36 C37 H37 108.550 3.000
U15 N36 C37 C39 110.000 3.000
U15 N36 C37 C41 111.600 3.000
U15 H37 C37 C39 108.340 3.000
U15 H37 C37 C41 108.810 3.000
U15 C39 C37 C41 109.470 3.000
U15 C37 C39 H391 109.470 3.000
U15 C37 C39 H392 109.470 3.000
U15 C37 C39 C48 111.000 3.000
U15 H391 C39 H392 107.900 3.000
U15 H391 C39 C48 109.470 3.000
U15 H392 C39 C48 109.470 3.000
U15 C39 C48 H48 108.340 3.000
U15 C39 C48 C51 111.000 3.000
U15 C39 C48 C53 111.000 3.000
U15 H48 C48 C51 108.340 3.000
U15 H48 C48 C53 108.340 3.000
U15 C51 C48 C53 111.000 3.000
U15 C48 C51 H513 109.470 3.000
U15 C48 C51 H512 109.470 3.000
U15 C48 C51 H511 109.470 3.000
U15 H513 C51 H512 109.470 3.000
U15 H513 C51 H511 109.470 3.000
U15 H512 C51 H511 109.470 3.000
U15 C48 C53 H533 109.470 3.000
U15 C48 C53 H532 109.470 3.000
U15 C48 C53 H531 109.470 3.000
U15 H533 C53 H532 109.470 3.000
U15 H533 C53 H531 109.470 3.000
U15 H532 C53 H531 109.470 3.000
U15 C37 C41 O42 120.500 3.000
U15 C37 C41 O43 120.000 3.000
U15 O42 C41 O43 119.000 3.000
U15 C41 O43 C44 120.000 3.000
U15 O43 C44 H443 109.470 3.000
U15 O43 C44 H442 109.470 3.000
U15 O43 C44 H441 109.470 3.000
U15 H443 C44 H442 109.470 3.000
U15 H443 C44 H441 109.470 3.000
U15 H442 C44 H441 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
U15 var_1 O22 C20 C14 O19 -4.980 20.000 3
U15 var_2 C20 C14 C7 N15 -55.057 20.000 3
U15 var_3 C14 C7 C3 C1 79.681 20.000 1
U15 CONST_1 C7 C3 C6 C2 180.000 0.000 0
U15 CONST_2 C7 C3 C1 C4 180.000 0.000 0
U15 CONST_3 C3 C1 C4 C5 0.000 0.000 0
U15 CONST_4 C1 C4 C5 C2 0.000 0.000 0
U15 var_4 C4 C5 C9 H91 -89.963 20.000 1
U15 CONST_5 C4 C5 C2 C6 0.000 0.000 0
U15 CONST_6 C5 C2 C6 C3 0.000 0.000 0
U15 var_5 C14 C7 N15 H151 -60.004 20.000 1
U15 var_6 C20 C14 O19 HO19 59.984 20.000 1
U15 CONST_7 O22 C20 N23 C24 0.000 0.000 0
U15 var_7 C20 N23 C24 C27 -155.010 20.000 3
U15 var_8 N23 C24 C28 H281 60.001 20.000 3
U15 var_9 N23 C24 C27 N36 179.985 20.000 3
U15 CONST_8 C24 C27 N36 C37 180.000 0.000 0
U15 var_10 C27 N36 C37 C41 85.039 20.000 3
U15 var_11 N36 C37 C39 C48 64.803 20.000 3
U15 var_12 C37 C39 C48 C53 65.856 20.000 3
U15 var_13 C39 C48 C51 H511 -179.668 20.000 3
U15 var_14 C39 C48 C53 H531 59.986 20.000 3
U15 var_15 N36 C37 C41 O43 -179.986 20.000 3
U15 var_16 C37 C41 O43 C44 179.959 20.000 1
U15 var_17 C41 O43 C44 H441 -179.997 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
U15 chir_01 C37 C41 C39 N36 negativ
U15 chir_02 C48 C39 C53 C51 negativ
U15 chir_03 C24 C27 C28 N23 positiv
U15 chir_04 C14 C20 O19 C7 negativ
U15 chir_05 C7 C14 N15 C3 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
U15 plan-1 C41 0.020
U15 plan-1 O42 0.020
U15 plan-1 O43 0.020
U15 plan-1 C37 0.020
U15 plan-2 N36 0.020
U15 plan-2 C37 0.020
U15 plan-2 C27 0.020
U15 plan-2 HN36 0.020
U15 plan-3 C27 0.020
U15 plan-3 N36 0.020
U15 plan-3 O35 0.020
U15 plan-3 C24 0.020
U15 plan-3 HN36 0.020
U15 plan-4 N23 0.020
U15 plan-4 C24 0.020
U15 plan-4 C20 0.020
U15 plan-4 HN23 0.020
U15 plan-5 C20 0.020
U15 plan-5 N23 0.020
U15 plan-5 O22 0.020
U15 plan-5 C14 0.020
U15 plan-5 HN23 0.020
U15 plan-6 N15 0.020
U15 plan-6 C7 0.020
U15 plan-6 H151 0.020
U15 plan-6 H152 0.020
U15 plan-7 C3 0.020
U15 plan-7 C7 0.020
U15 plan-7 C6 0.020
U15 plan-7 C1 0.020
U15 plan-7 C2 0.020
U15 plan-7 C5 0.020
U15 plan-7 C4 0.020
U15 plan-7 H6 0.020
U15 plan-7 H2 0.020
U15 plan-7 C9 0.020
U15 plan-7 H4 0.020
U15 plan-7 H1 0.020
# ------------------------------------------------------
|
