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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
U16 U16 '"METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY' non-polymer 65 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U16
#
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
U16 O60 O O -0.500 0.000 0.000 0.000
U16 C47 C C 0.000 0.136 -0.154 -1.234
U16 O61 O O2 -0.500 1.021 0.481 -1.849
U16 C62 C CH3 0.000 1.955 1.443 -1.177
U16 H623 H H 0.000 2.539 0.940 -0.441
U16 H622 H H 0.000 2.614 1.880 -1.890
U16 H621 H H 0.000 1.407 2.222 -0.700
U16 C43 C CH1 0.000 -0.765 -1.104 -1.979
U16 H43 H H 0.000 -1.322 -0.553 -2.750
U16 C45 C CH2 0.000 0.078 -2.194 -2.641
U16 H451 H H 0.000 0.565 -2.795 -1.871
U16 H452 H H 0.000 0.838 -1.731 -3.274
U16 C49 C CH1 0.000 -0.823 -3.089 -3.495
U16 H49 H H 0.000 -1.649 -3.471 -2.879
U16 C53 C CH3 0.000 -0.007 -4.263 -4.039
U16 H533 H H 0.000 -0.629 -4.879 -4.636
U16 H532 H H 0.000 0.794 -3.896 -4.628
U16 H531 H H 0.000 0.380 -4.830 -3.232
U16 C52 C CH3 0.000 -1.389 -2.276 -4.661
U16 H523 H H 0.000 -2.013 -2.894 -5.254
U16 H522 H H 0.000 -1.953 -1.462 -4.285
U16 H521 H H 0.000 -0.593 -1.908 -5.256
U16 N42 N NH1 0.000 -1.709 -1.718 -1.041
U16 HN42 H H 0.000 -1.501 -2.618 -0.633
U16 C36 C C 0.000 -2.855 -1.082 -0.725
U16 O41 O O 0.000 -3.105 -0.003 -1.216
U16 C33 C CH1 0.000 -3.825 -1.715 0.240
U16 H33 H H 0.000 -3.330 -1.868 1.209
U16 C37 C CH3 0.000 -4.290 -3.063 -0.314
U16 H373 H H 0.000 -3.454 -3.701 -0.443
U16 H372 H H 0.000 -4.972 -3.509 0.363
U16 H371 H H 0.000 -4.768 -2.916 -1.249
U16 N32 N NH1 0.000 -4.981 -0.834 0.417
U16 HN32 H H 0.000 -5.231 -0.176 -0.308
U16 C25 C C 0.000 -5.713 -0.900 1.546
U16 O31 O O 0.000 -5.413 -1.689 2.418
U16 C23 C CH1 0.000 -6.902 0.007 1.729
U16 H23 H H 0.000 -7.591 -0.117 0.881
U16 O27 O OH1 0.000 -7.577 -0.330 2.943
U16 HO27 H H 0.000 -6.972 -0.220 3.688
U16 C11 C CH1 0.000 -6.431 1.460 1.793
U16 H11 H H 0.000 -5.992 1.747 0.827
U16 N24 N NH2 0.000 -5.421 1.601 2.851
U16 H242 H H 0.000 -5.074 0.784 3.339
U16 H241 H H 0.000 -5.065 2.517 3.100
U16 C7 C CR6 0.000 -7.604 2.357 2.098
U16 C4 C CR16 0.000 -8.225 3.052 1.078
U16 H4 H H 0.000 -7.868 2.954 0.060
U16 C2 C CR16 0.000 -9.302 3.874 1.356
U16 H2 H H 0.000 -9.788 4.419 0.557
U16 C5 C CR6 0.000 -9.757 4.000 2.656
U16 C9 C CH1 0.000 -10.929 4.896 2.961
U16 H9 H H 0.000 -11.286 5.361 2.031
U16 C15 C CH3 0.000 -10.496 5.986 3.943
U16 H153 H H 0.000 -11.320 6.617 4.158
U16 H152 H H 0.000 -10.153 5.539 4.840
U16 H151 H H 0.000 -9.716 6.560 3.514
U16 C14 C CH3 0.000 -12.057 4.068 3.582
U16 H143 H H 0.000 -11.714 3.619 4.478
U16 H142 H H 0.000 -12.881 4.698 3.796
U16 H141 H H 0.000 -12.358 3.313 2.902
U16 C6 C CR16 0.000 -9.136 3.303 3.676
U16 H6 H H 0.000 -9.490 3.404 4.695
U16 C3 C CR16 0.000 -8.063 2.478 3.396
U16 H3 H H 0.000 -7.582 1.926 4.194
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
U16 O60 n/a C47 START
U16 C47 O60 C43 .
U16 O61 C47 C62 .
U16 C62 O61 H621 .
U16 H623 C62 . .
U16 H622 C62 . .
U16 H621 C62 . .
U16 C43 C47 N42 .
U16 H43 C43 . .
U16 C45 C43 C49 .
U16 H451 C45 . .
U16 H452 C45 . .
U16 C49 C45 C52 .
U16 H49 C49 . .
U16 C53 C49 H531 .
U16 H533 C53 . .
U16 H532 C53 . .
U16 H531 C53 . .
U16 C52 C49 H521 .
U16 H523 C52 . .
U16 H522 C52 . .
U16 H521 C52 . .
U16 N42 C43 C36 .
U16 HN42 N42 . .
U16 C36 N42 C33 .
U16 O41 C36 . .
U16 C33 C36 N32 .
U16 H33 C33 . .
U16 C37 C33 H371 .
U16 H373 C37 . .
U16 H372 C37 . .
U16 H371 C37 . .
U16 N32 C33 C25 .
U16 HN32 N32 . .
U16 C25 N32 C23 .
U16 O31 C25 . .
U16 C23 C25 C11 .
U16 H23 C23 . .
U16 O27 C23 HO27 .
U16 HO27 O27 . .
U16 C11 C23 C7 .
U16 H11 C11 . .
U16 N24 C11 H241 .
U16 H242 N24 . .
U16 H241 N24 . .
U16 C7 C11 C4 .
U16 C4 C7 C2 .
U16 H4 C4 . .
U16 C2 C4 C5 .
U16 H2 C2 . .
U16 C5 C2 C6 .
U16 C9 C5 C14 .
U16 H9 C9 . .
U16 C15 C9 H151 .
U16 H153 C15 . .
U16 H152 C15 . .
U16 H151 C15 . .
U16 C14 C9 H141 .
U16 H143 C14 . .
U16 H142 C14 . .
U16 H141 C14 . .
U16 C6 C5 C3 .
U16 H6 C6 . .
U16 C3 C6 H3 .
U16 H3 C3 . END
U16 C7 C3 . 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
U16 O31 C25 double 1.220 0.020
U16 C23 C25 single 1.500 0.020
U16 C25 N32 single 1.330 0.020
U16 C11 C23 single 1.524 0.020
U16 O27 C23 single 1.432 0.020
U16 H23 C23 single 1.099 0.020
U16 C7 C11 single 1.480 0.020
U16 N24 C11 single 1.450 0.020
U16 H11 C11 single 1.099 0.020
U16 C7 C3 single 1.390 0.020
U16 C4 C7 double 1.390 0.020
U16 C3 C6 double 1.390 0.020
U16 H3 C3 single 1.083 0.020
U16 C6 C5 single 1.390 0.020
U16 H6 C6 single 1.083 0.020
U16 C9 C5 single 1.480 0.020
U16 C5 C2 double 1.390 0.020
U16 C14 C9 single 1.524 0.020
U16 C15 C9 single 1.524 0.020
U16 H9 C9 single 1.099 0.020
U16 H141 C14 single 1.059 0.020
U16 H142 C14 single 1.059 0.020
U16 H143 C14 single 1.059 0.020
U16 H151 C15 single 1.059 0.020
U16 H152 C15 single 1.059 0.020
U16 H153 C15 single 1.059 0.020
U16 C2 C4 single 1.390 0.020
U16 H2 C2 single 1.083 0.020
U16 H4 C4 single 1.083 0.020
U16 H241 N24 single 1.010 0.020
U16 H242 N24 single 1.010 0.020
U16 HO27 O27 single 0.967 0.020
U16 N32 C33 single 1.450 0.020
U16 HN32 N32 single 1.010 0.020
U16 C37 C33 single 1.524 0.020
U16 C33 C36 single 1.500 0.020
U16 H33 C33 single 1.099 0.020
U16 H371 C37 single 1.059 0.020
U16 H372 C37 single 1.059 0.020
U16 H373 C37 single 1.059 0.020
U16 O41 C36 double 1.220 0.020
U16 C36 N42 single 1.330 0.020
U16 N42 C43 single 1.450 0.020
U16 HN42 N42 single 1.010 0.020
U16 C45 C43 single 1.524 0.020
U16 C43 C47 single 1.500 0.020
U16 H43 C43 single 1.099 0.020
U16 C49 C45 single 1.524 0.020
U16 H451 C45 single 1.092 0.020
U16 H452 C45 single 1.092 0.020
U16 C52 C49 single 1.524 0.020
U16 C53 C49 single 1.524 0.020
U16 H49 C49 single 1.099 0.020
U16 H521 C52 single 1.059 0.020
U16 H522 C52 single 1.059 0.020
U16 H523 C52 single 1.059 0.020
U16 H531 C53 single 1.059 0.020
U16 H532 C53 single 1.059 0.020
U16 H533 C53 single 1.059 0.020
U16 C47 O60 deloc 1.220 0.020
U16 O61 C47 deloc 1.454 0.020
U16 C62 O61 single 1.426 0.020
U16 H621 C62 single 1.059 0.020
U16 H622 C62 single 1.059 0.020
U16 H623 C62 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
U16 O60 C47 O61 119.000 3.000
U16 O60 C47 C43 120.500 3.000
U16 O61 C47 C43 120.000 3.000
U16 C47 O61 C62 120.000 3.000
U16 O61 C62 H623 109.470 3.000
U16 O61 C62 H622 109.470 3.000
U16 O61 C62 H621 109.470 3.000
U16 H623 C62 H622 109.470 3.000
U16 H623 C62 H621 109.470 3.000
U16 H622 C62 H621 109.470 3.000
U16 C47 C43 H43 108.810 3.000
U16 C47 C43 C45 109.470 3.000
U16 C47 C43 N42 111.600 3.000
U16 H43 C43 C45 108.340 3.000
U16 H43 C43 N42 108.550 3.000
U16 C45 C43 N42 110.000 3.000
U16 C43 C45 H451 109.470 3.000
U16 C43 C45 H452 109.470 3.000
U16 C43 C45 C49 111.000 3.000
U16 H451 C45 H452 107.900 3.000
U16 H451 C45 C49 109.470 3.000
U16 H452 C45 C49 109.470 3.000
U16 C45 C49 H49 108.340 3.000
U16 C45 C49 C53 111.000 3.000
U16 C45 C49 C52 111.000 3.000
U16 H49 C49 C53 108.340 3.000
U16 H49 C49 C52 108.340 3.000
U16 C53 C49 C52 111.000 3.000
U16 C49 C53 H533 109.470 3.000
U16 C49 C53 H532 109.470 3.000
U16 C49 C53 H531 109.470 3.000
U16 H533 C53 H532 109.470 3.000
U16 H533 C53 H531 109.470 3.000
U16 H532 C53 H531 109.470 3.000
U16 C49 C52 H523 109.470 3.000
U16 C49 C52 H522 109.470 3.000
U16 C49 C52 H521 109.470 3.000
U16 H523 C52 H522 109.470 3.000
U16 H523 C52 H521 109.470 3.000
U16 H522 C52 H521 109.470 3.000
U16 C43 N42 HN42 118.500 3.000
U16 C43 N42 C36 121.500 3.000
U16 HN42 N42 C36 120.000 3.000
U16 N42 C36 O41 123.000 3.000
U16 N42 C36 C33 116.500 3.000
U16 O41 C36 C33 120.500 3.000
U16 C36 C33 H33 108.810 3.000
U16 C36 C33 C37 109.470 3.000
U16 C36 C33 N32 111.600 3.000
U16 H33 C33 C37 108.340 3.000
U16 H33 C33 N32 108.550 3.000
U16 C37 C33 N32 110.000 3.000
U16 C33 C37 H373 109.470 3.000
U16 C33 C37 H372 109.470 3.000
U16 C33 C37 H371 109.470 3.000
U16 H373 C37 H372 109.470 3.000
U16 H373 C37 H371 109.470 3.000
U16 H372 C37 H371 109.470 3.000
U16 C33 N32 HN32 118.500 3.000
U16 C33 N32 C25 121.500 3.000
U16 HN32 N32 C25 120.000 3.000
U16 N32 C25 O31 123.000 3.000
U16 N32 C25 C23 116.500 3.000
U16 O31 C25 C23 120.500 3.000
U16 C25 C23 H23 108.810 3.000
U16 C25 C23 O27 109.470 3.000
U16 C25 C23 C11 109.470 3.000
U16 H23 C23 O27 109.470 3.000
U16 H23 C23 C11 108.340 3.000
U16 O27 C23 C11 109.470 3.000
U16 C23 O27 HO27 109.470 3.000
U16 C23 C11 H11 108.340 3.000
U16 C23 C11 N24 109.470 3.000
U16 C23 C11 C7 109.470 3.000
U16 H11 C11 N24 109.470 3.000
U16 H11 C11 C7 109.470 3.000
U16 N24 C11 C7 109.470 3.000
U16 C11 N24 H242 120.000 3.000
U16 C11 N24 H241 120.000 3.000
U16 H242 N24 H241 120.000 3.000
U16 C11 C7 C4 120.000 3.000
U16 C11 C7 C3 120.000 3.000
U16 C4 C7 C3 120.000 3.000
U16 C7 C4 H4 120.000 3.000
U16 C7 C4 C2 120.000 3.000
U16 H4 C4 C2 120.000 3.000
U16 C4 C2 H2 120.000 3.000
U16 C4 C2 C5 120.000 3.000
U16 H2 C2 C5 120.000 3.000
U16 C2 C5 C9 120.000 3.000
U16 C2 C5 C6 120.000 3.000
U16 C9 C5 C6 120.000 3.000
U16 C5 C9 H9 109.470 3.000
U16 C5 C9 C15 109.470 3.000
U16 C5 C9 C14 109.470 3.000
U16 H9 C9 C15 108.340 3.000
U16 H9 C9 C14 108.340 3.000
U16 C15 C9 C14 111.000 3.000
U16 C9 C15 H153 109.470 3.000
U16 C9 C15 H152 109.470 3.000
U16 C9 C15 H151 109.470 3.000
U16 H153 C15 H152 109.470 3.000
U16 H153 C15 H151 109.470 3.000
U16 H152 C15 H151 109.470 3.000
U16 C9 C14 H143 109.470 3.000
U16 C9 C14 H142 109.470 3.000
U16 C9 C14 H141 109.470 3.000
U16 H143 C14 H142 109.470 3.000
U16 H143 C14 H141 109.470 3.000
U16 H142 C14 H141 109.470 3.000
U16 C5 C6 H6 120.000 3.000
U16 C5 C6 C3 120.000 3.000
U16 H6 C6 C3 120.000 3.000
U16 C6 C3 H3 120.000 3.000
U16 C6 C3 C7 120.000 3.000
U16 H3 C3 C7 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
U16 var_1 O60 C47 O61 C62 0.019 20.000 1
U16 var_2 C47 O61 C62 H621 -59.118 20.000 1
U16 var_3 O60 C47 C43 N42 0.073 20.000 3
U16 var_4 C47 C43 C45 C49 -175.197 20.000 3
U16 var_5 C43 C45 C49 C52 65.868 20.000 3
U16 var_6 C45 C49 C53 H531 60.410 20.000 3
U16 var_7 C45 C49 C52 H521 60.040 20.000 3
U16 var_8 C47 C43 N42 C36 84.930 20.000 3
U16 CONST_1 C43 N42 C36 C33 180.000 0.000 0
U16 var_9 N42 C36 C33 N32 -179.977 20.000 3
U16 var_10 C36 C33 C37 H371 -60.019 20.000 3
U16 var_11 C36 C33 N32 C25 -155.008 20.000 3
U16 CONST_2 C33 N32 C25 C23 180.000 0.000 0
U16 var_12 N32 C25 C23 C11 -64.978 20.000 3
U16 var_13 C25 C23 O27 HO27 60.052 20.000 1
U16 var_14 C25 C23 C11 C7 -175.011 20.000 3
U16 var_15 C23 C11 N24 H241 -173.758 20.000 1
U16 var_16 C23 C11 C7 C4 -99.993 20.000 1
U16 CONST_3 C11 C7 C3 C6 180.000 0.000 0
U16 CONST_4 C11 C7 C4 C2 180.000 0.000 0
U16 CONST_5 C7 C4 C2 C5 0.000 0.000 0
U16 CONST_6 C4 C2 C5 C6 0.000 0.000 0
U16 var_17 C2 C5 C9 C14 119.972 20.000 1
U16 var_18 C5 C9 C15 H151 59.960 20.000 3
U16 var_19 C5 C9 C14 H141 -59.994 20.000 3
U16 CONST_7 C2 C5 C6 C3 0.000 0.000 0
U16 CONST_8 C5 C6 C3 C7 0.000 0.000 0
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
U16 chir_01 C23 C25 C11 O27 positiv
U16 chir_02 C11 C23 C7 N24 negativ
U16 chir_03 C9 C5 C14 C15 negativ
U16 chir_04 C33 N32 C37 C36 negativ
U16 chir_05 C43 N42 C45 C47 positiv
U16 chir_06 C49 C45 C52 C53 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
U16 plan-1 C25 0.020
U16 plan-1 O31 0.020
U16 plan-1 C23 0.020
U16 plan-1 N32 0.020
U16 plan-1 HN32 0.020
U16 plan-2 C7 0.020
U16 plan-2 C11 0.020
U16 plan-2 C3 0.020
U16 plan-2 C4 0.020
U16 plan-2 C6 0.020
U16 plan-2 C5 0.020
U16 plan-2 C2 0.020
U16 plan-2 H3 0.020
U16 plan-2 H6 0.020
U16 plan-2 C9 0.020
U16 plan-2 H2 0.020
U16 plan-2 H4 0.020
U16 plan-3 N24 0.020
U16 plan-3 C11 0.020
U16 plan-3 H241 0.020
U16 plan-3 H242 0.020
U16 plan-4 N32 0.020
U16 plan-4 C25 0.020
U16 plan-4 C33 0.020
U16 plan-4 HN32 0.020
U16 plan-5 C36 0.020
U16 plan-5 C33 0.020
U16 plan-5 O41 0.020
U16 plan-5 N42 0.020
U16 plan-5 HN42 0.020
U16 plan-6 N42 0.020
U16 plan-6 C36 0.020
U16 plan-6 C43 0.020
U16 plan-6 HN42 0.020
U16 plan-7 C47 0.020
U16 plan-7 C43 0.020
U16 plan-7 O60 0.020
U16 plan-7 O61 0.020
# ------------------------------------------------------
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