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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
29U 29U '1-[(2R)-2-aminobutanoyl]-N-(4-carbam' non-polymer 49 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_29U
#
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
29U O32 O O 0.000 0.000 0.000 0.000
29U C14 C C 0.000 -0.181 1.156 -0.318
29U C5 C CH1 0.000 0.927 1.938 -0.977
29U H5 H H 0.000 0.507 2.566 -1.775
29U C33 C CH2 0.000 1.612 2.827 0.063
29U H33 H H 0.000 2.104 2.199 0.809
29U H33A H H 0.000 0.866 3.455 0.554
29U C48 C CH3 0.000 2.652 3.711 -0.627
29U H48B H H 0.000 3.378 3.103 -1.103
29U H48A H H 0.000 2.176 4.322 -1.351
29U H48 H H 0.000 3.128 4.328 0.092
29U N13 N NH2 0.000 1.910 1.009 -1.550
29U HN1A H H 0.000 1.809 0.010 -1.413
29U HN13 H H 0.000 2.694 1.361 -2.086
29U N1 N N 0.000 -1.372 1.741 -0.084
29U C4 C CH2 0.000 -1.724 3.135 -0.411
29U H4 H H 0.000 -1.279 3.454 -1.356
29U H4A H H 0.000 -1.425 3.825 0.381
29U C3 C CH2 0.000 -3.269 3.132 -0.540
29U H3 H H 0.000 -3.621 2.755 -1.503
29U H3A H H 0.000 -3.720 4.107 -0.345
29U C2 C CH2 0.000 -3.671 2.140 0.584
29U H2 H H 0.000 -4.624 1.646 0.386
29U H2A H H 0.000 -3.704 2.612 1.568
29U C1 C CH1 0.000 -2.532 1.098 0.549
29U H1 H H 0.000 -2.277 0.789 1.572
29U C7 C C 0.000 -2.956 -0.101 -0.259
29U O22 O O 0.000 -2.352 -0.397 -1.268
29U N23 N NH1 0.000 -4.008 -0.845 0.140
29U HN23 H H 0.000 -4.511 -0.599 0.980
29U C24 C CH2 0.000 -4.420 -2.010 -0.647
29U H24 H H 0.000 -3.594 -2.724 -0.699
29U H24A H H 0.000 -4.688 -1.691 -1.656
29U C25 C CR6 0.000 -5.609 -2.663 0.009
29U C30 C CR16 0.000 -5.418 -3.660 0.950
29U H30 H H 0.000 -4.414 -3.972 1.210
29U C29 C CR16 0.000 -6.504 -4.256 1.557
29U H29 H H 0.000 -6.352 -5.031 2.299
29U C28 C CR6 0.000 -7.797 -3.861 1.214
29U C21 C C 0.000 -8.966 -4.501 1.858
29U N47 N NH2 0.000 -8.778 -5.490 2.799
29U HN4A H H 0.000 -9.573 -5.940 3.250
29U HN47 H H 0.000 -7.841 -5.791 3.061
29U N46 N N 0.000 -10.172 -4.130 1.534
29U HN46 H H 0.000 -10.940 -4.537 1.945
29U C27 C CR16 0.000 -7.983 -2.860 0.261
29U H27 H H 0.000 -8.985 -2.549 -0.011
29U C26 C CR16 0.000 -6.889 -2.267 -0.336
29U H26 H H 0.000 -7.033 -1.489 -1.076
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
29U O32 n/a C14 START
29U C14 O32 N1 .
29U C5 C14 N13 .
29U H5 C5 . .
29U C33 C5 C48 .
29U H33 C33 . .
29U H33A C33 . .
29U C48 C33 H48 .
29U H48B C48 . .
29U H48A C48 . .
29U H48 C48 . .
29U N13 C5 HN13 .
29U HN1A N13 . .
29U HN13 N13 . .
29U N1 C14 C4 .
29U C4 N1 C3 .
29U H4 C4 . .
29U H4A C4 . .
29U C3 C4 C2 .
29U H3 C3 . .
29U H3A C3 . .
29U C2 C3 C1 .
29U H2 C2 . .
29U H2A C2 . .
29U C1 C2 C7 .
29U H1 C1 . .
29U C7 C1 N23 .
29U O22 C7 . .
29U N23 C7 C24 .
29U HN23 N23 . .
29U C24 N23 C25 .
29U H24 C24 . .
29U H24A C24 . .
29U C25 C24 C30 .
29U C30 C25 C29 .
29U H30 C30 . .
29U C29 C30 C28 .
29U H29 C29 . .
29U C28 C29 C27 .
29U C21 C28 N46 .
29U N47 C21 HN47 .
29U HN4A N47 . .
29U HN47 N47 . .
29U N46 C21 HN46 .
29U HN46 N46 . .
29U C27 C28 C26 .
29U H27 C27 . .
29U C26 C27 H26 .
29U H26 C26 . END
29U N1 C1 . ADD
29U C25 C26 . 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
29U N1 C1 single 1.455 0.020
29U C4 N1 single 1.455 0.020
29U N1 C14 single 1.330 0.020
29U C1 C2 single 1.524 0.020
29U C7 C1 single 1.500 0.020
29U H1 C1 single 1.099 0.020
29U O22 C7 double 1.220 0.020
29U N23 C7 single 1.330 0.020
29U C24 N23 single 1.450 0.020
29U HN23 N23 single 1.010 0.020
29U C25 C24 single 1.511 0.020
29U H24 C24 single 1.092 0.020
29U H24A C24 single 1.092 0.020
29U C25 C26 double 1.390 0.020
29U C30 C25 single 1.390 0.020
29U C26 C27 single 1.390 0.020
29U H26 C26 single 1.083 0.020
29U C27 C28 double 1.390 0.020
29U H27 C27 single 1.083 0.020
29U C28 C29 single 1.390 0.020
29U C21 C28 single 1.500 0.020
29U N46 C21 double 1.260 0.020
29U N47 C21 single 1.332 0.020
29U HN46 N46 single 0.954 0.020
29U HN47 N47 single 1.010 0.020
29U HN4A N47 single 1.010 0.020
29U C29 C30 double 1.390 0.020
29U H29 C29 single 1.083 0.020
29U H30 C30 single 1.083 0.020
29U C2 C3 single 1.524 0.020
29U H2 C2 single 1.092 0.020
29U H2A C2 single 1.092 0.020
29U C3 C4 single 1.524 0.020
29U H3 C3 single 1.092 0.020
29U H3A C3 single 1.092 0.020
29U H4 C4 single 1.092 0.020
29U H4A C4 single 1.092 0.020
29U C14 O32 double 1.220 0.020
29U C5 C14 single 1.500 0.020
29U N13 C5 single 1.450 0.020
29U C33 C5 single 1.524 0.020
29U H5 C5 single 1.099 0.020
29U HN13 N13 single 1.010 0.020
29U HN1A N13 single 1.010 0.020
29U C48 C33 single 1.513 0.020
29U H33 C33 single 1.092 0.020
29U H48 C48 single 1.059 0.020
29U H48A C48 single 1.059 0.020
29U H48B C48 single 1.059 0.020
29U H33A C33 single 1.092 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
29U O32 C14 C5 120.500 3.000
29U O32 C14 N1 123.000 3.000
29U C5 C14 N1 116.500 3.000
29U C14 C5 H5 108.810 3.000
29U C14 C5 C33 109.470 3.000
29U C14 C5 N13 109.470 3.000
29U H5 C5 C33 108.340 3.000
29U H5 C5 N13 109.470 3.000
29U C33 C5 N13 109.470 3.000
29U C5 C33 H33 109.470 3.000
29U C5 C33 H33A 109.470 3.000
29U C5 C33 C48 111.000 3.000
29U H33 C33 H33A 107.900 3.000
29U H33 C33 C48 109.470 3.000
29U H33A C33 C48 109.470 3.000
29U C33 C48 H48B 109.470 3.000
29U C33 C48 H48A 109.470 3.000
29U C33 C48 H48 109.470 3.000
29U H48B C48 H48A 109.470 3.000
29U H48B C48 H48 109.470 3.000
29U H48A C48 H48 109.470 3.000
29U C5 N13 HN1A 120.000 3.000
29U C5 N13 HN13 120.000 3.000
29U HN1A N13 HN13 120.000 3.000
29U C14 N1 C4 127.000 3.000
29U C14 N1 C1 121.000 3.000
29U C4 N1 C1 112.000 3.000
29U N1 C4 H4 109.470 3.000
29U N1 C4 H4A 109.470 3.000
29U N1 C4 C3 105.000 3.000
29U H4 C4 H4A 107.900 3.000
29U H4 C4 C3 109.470 3.000
29U H4A C4 C3 109.470 3.000
29U C4 C3 H3 109.470 3.000
29U C4 C3 H3A 109.470 3.000
29U C4 C3 C2 111.000 3.000
29U H3 C3 H3A 107.900 3.000
29U H3 C3 C2 109.470 3.000
29U H3A C3 C2 109.470 3.000
29U C3 C2 H2 109.470 3.000
29U C3 C2 H2A 109.470 3.000
29U C3 C2 C1 111.000 3.000
29U H2 C2 H2A 107.900 3.000
29U H2 C2 C1 109.470 3.000
29U H2A C2 C1 109.470 3.000
29U C2 C1 H1 108.340 3.000
29U C2 C1 C7 109.470 3.000
29U C2 C1 N1 105.000 3.000
29U H1 C1 C7 108.810 3.000
29U H1 C1 N1 109.470 3.000
29U C7 C1 N1 111.600 3.000
29U C1 C7 O22 120.500 3.000
29U C1 C7 N23 116.500 3.000
29U O22 C7 N23 123.000 3.000
29U C7 N23 HN23 120.000 3.000
29U C7 N23 C24 121.500 3.000
29U HN23 N23 C24 118.500 3.000
29U N23 C24 H24 109.470 3.000
29U N23 C24 H24A 109.470 3.000
29U N23 C24 C25 109.500 3.000
29U H24 C24 H24A 107.900 3.000
29U H24 C24 C25 109.470 3.000
29U H24A C24 C25 109.470 3.000
29U C24 C25 C30 120.000 3.000
29U C24 C25 C26 120.000 3.000
29U C30 C25 C26 120.000 3.000
29U C25 C30 H30 120.000 3.000
29U C25 C30 C29 120.000 3.000
29U H30 C30 C29 120.000 3.000
29U C30 C29 H29 120.000 3.000
29U C30 C29 C28 120.000 3.000
29U H29 C29 C28 120.000 3.000
29U C29 C28 C21 120.000 3.000
29U C29 C28 C27 120.000 3.000
29U C21 C28 C27 120.000 3.000
29U C28 C21 N47 120.000 3.000
29U C28 C21 N46 120.000 3.000
29U N47 C21 N46 120.000 3.000
29U C21 N47 HN4A 120.000 3.000
29U C21 N47 HN47 120.000 3.000
29U HN4A N47 HN47 120.000 3.000
29U C21 N46 HN46 120.000 3.000
29U C28 C27 H27 120.000 3.000
29U C28 C27 C26 120.000 3.000
29U H27 C27 C26 120.000 3.000
29U C27 C26 H26 120.000 3.000
29U C27 C26 C25 120.000 3.000
29U H26 C26 C25 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
29U var_1 O32 C14 C5 N13 19.974 20.000 3
29U var_2 C14 C5 C33 C48 -174.990 20.000 3
29U var_3 C5 C33 C48 H48 179.992 20.000 3
29U var_4 C14 C5 N13 HN13 176.018 20.000 1
29U CONST_1 O32 C14 N1 C4 180.000 0.000 0
29U var_5 C14 N1 C1 C2 180.000 20.000 3
29U var_6 C14 N1 C4 C3 150.000 20.000 1
29U var_7 N1 C4 C3 C2 30.000 20.000 3
29U var_8 C4 C3 C2 C1 -30.000 20.000 3
29U var_9 C3 C2 C1 C7 -90.000 20.000 3
29U var_10 C2 C1 C7 N23 -62.097 20.000 3
29U CONST_2 C1 C7 N23 C24 180.000 0.000 0
29U var_11 C7 N23 C24 C25 179.971 20.000 3
29U var_12 N23 C24 C25 C30 -90.207 20.000 2
29U CONST_3 C24 C25 C26 C27 180.000 0.000 0
29U CONST_4 C24 C25 C30 C29 180.000 0.000 0
29U CONST_5 C25 C30 C29 C28 0.000 0.000 0
29U CONST_6 C30 C29 C28 C27 0.000 0.000 0
29U var_13 C29 C28 C21 N46 -179.945 20.000 1
29U CONST_7 C28 C21 N47 HN47 0.000 0.000 0
29U CONST_8 C28 C21 N46 HN46 180.000 0.000 0
29U CONST_9 C29 C28 C27 C26 0.000 0.000 0
29U CONST_10 C28 C27 C26 C25 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
29U chir_01 C1 N1 C7 C2 positiv
29U chir_02 C5 C14 N13 C33 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
29U plan-1 N1 0.020
29U plan-1 C1 0.020
29U plan-1 C4 0.020
29U plan-1 C14 0.020
29U plan-2 C7 0.020
29U plan-2 C1 0.020
29U plan-2 O22 0.020
29U plan-2 N23 0.020
29U plan-2 HN23 0.020
29U plan-3 N23 0.020
29U plan-3 C7 0.020
29U plan-3 C24 0.020
29U plan-3 HN23 0.020
29U plan-4 C25 0.020
29U plan-4 C24 0.020
29U plan-4 C26 0.020
29U plan-4 C30 0.020
29U plan-4 C27 0.020
29U plan-4 C28 0.020
29U plan-4 C29 0.020
29U plan-4 H26 0.020
29U plan-4 H27 0.020
29U plan-4 C21 0.020
29U plan-4 H29 0.020
29U plan-4 H30 0.020
29U plan-5 C21 0.020
29U plan-5 C28 0.020
29U plan-5 N46 0.020
29U plan-5 N47 0.020
29U plan-5 HN46 0.020
29U plan-5 HN4A 0.020
29U plan-5 HN47 0.020
29U plan-6 N47 0.020
29U plan-6 C21 0.020
29U plan-6 HN47 0.020
29U plan-6 HN4A 0.020
29U plan-7 C14 0.020
29U plan-7 N1 0.020
29U plan-7 C5 0.020
29U plan-7 O32 0.020
29U plan-8 N13 0.020
29U plan-8 C5 0.020
29U plan-8 HN13 0.020
29U plan-8 HN1A 0.020
# ------------------------------------------------------
|
