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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
U49 U49 '(20S)-19,20,21,22-TETRAHYDRO-19-OXO-' non-polymer 54 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U49
#
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
U49 O39 O O 0.000 0.000 0.000 0.000
U49 C11 C C 0.000 0.522 1.088 -0.134
U49 N5 N N 0.000 0.589 1.776 -1.279
U49 C17 C CH1 0.000 1.217 1.842 0.978
U49 H171 H H 0.000 2.069 1.263 1.362
U49 C15 C CH2 0.000 1.709 3.158 0.319
U49 H151 H H 0.000 2.726 3.435 0.606
U49 H152 H H 0.000 1.041 4.005 0.487
U49 C10 C CH2 0.000 1.683 2.767 -1.175
U49 H102 H H 0.000 2.622 2.309 -1.492
U49 H101 H H 0.000 1.462 3.624 -1.815
U49 N54 N NH1 0.000 0.277 2.169 2.076
U49 H541 H H 0.000 0.158 3.060 2.538
U49 C22 C CH2 0.000 -0.446 0.918 2.347
U49 H221 H H 0.000 0.219 0.068 2.179
U49 H222 H H 0.000 -1.308 0.841 1.681
U49 C26 C CR5 0.000 -0.913 0.916 3.777
U49 C31 C CR15 0.000 -0.209 0.614 4.878
U49 H311 H H 0.000 0.836 0.331 4.910
U49 N33 N NRD5 0.000 -1.030 0.725 5.931
U49 C32 C CR15 0.000 -2.220 1.088 5.523
U49 H321 H H 0.000 -3.086 1.249 6.153
U49 N30 N NR5 0.000 -2.180 1.226 4.183
U49 C29 C CH2 0.000 -3.271 1.633 3.291
U49 H291 H H 0.000 -2.907 2.383 2.585
U49 H292 H H 0.000 -4.088 2.055 3.879
U49 C25 C CR6 0.000 -3.764 0.428 2.536
U49 C27 C CR16 0.000 -4.404 -0.589 3.218
U49 H271 H H 0.000 -4.551 -0.509 4.288
U49 C23 C CR16 0.000 -4.856 -1.702 2.549
U49 H231 H H 0.000 -5.368 -2.492 3.084
U49 C20 C CR6 0.000 -4.649 -1.800 1.179
U49 C24 C CSP 0.000 -5.100 -2.964 0.476
U49 N28 N NS 0.000 -5.457 -3.888 -0.080
U49 C21 C CR16 0.000 -3.573 0.350 1.169
U49 H211 H H 0.000 -3.094 1.169 0.646
U49 C18 C CR6 0.000 -3.988 -0.764 0.463
U49 O14 O O2 0.000 -3.860 -0.992 -0.819
U49 C9 C CR6 0.000 -3.194 -0.342 -1.756
U49 C4 C CR16 0.000 -2.074 0.403 -1.527
U49 H41 H H 0.000 -1.719 0.540 -0.513
U49 C13 C CR16 0.000 -3.695 -0.467 -3.071
U49 H131 H H 0.000 -4.577 -1.071 -3.248
U49 C7 C CR16 0.000 -3.097 0.150 -4.114
U49 H71 H H 0.000 -3.506 0.054 -5.112
U49 C3 C CR66 0.000 -1.941 0.917 -3.897
U49 C1 C CR66 0.000 -1.378 0.993 -2.592
U49 C8 C CR16 0.000 -1.351 1.595 -4.973
U49 H81 H H 0.000 -1.818 1.567 -5.950
U49 C12 C CR16 0.000 -0.196 2.287 -4.796
U49 H121 H H 0.000 0.255 2.819 -5.625
U49 C6 C CR16 0.000 0.401 2.308 -3.543
U49 H61 H H 0.000 1.331 2.848 -3.416
U49 C2 C CR6 0.000 -0.155 1.660 -2.446
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
U49 O39 n/a C11 START
U49 C11 O39 C17 .
U49 N5 C11 . .
U49 C17 C11 N54 .
U49 H171 C17 . .
U49 C15 C17 C10 .
U49 H151 C15 . .
U49 H152 C15 . .
U49 C10 C15 H101 .
U49 H102 C10 . .
U49 H101 C10 . .
U49 N54 C17 C22 .
U49 H541 N54 . .
U49 C22 N54 C26 .
U49 H221 C22 . .
U49 H222 C22 . .
U49 C26 C22 C31 .
U49 C31 C26 N33 .
U49 H311 C31 . .
U49 N33 C31 C32 .
U49 C32 N33 N30 .
U49 H321 C32 . .
U49 N30 C32 C29 .
U49 C29 N30 C25 .
U49 H291 C29 . .
U49 H292 C29 . .
U49 C25 C29 C21 .
U49 C27 C25 C23 .
U49 H271 C27 . .
U49 C23 C27 C20 .
U49 H231 C23 . .
U49 C20 C23 C24 .
U49 C24 C20 N28 .
U49 N28 C24 . .
U49 C21 C25 C18 .
U49 H211 C21 . .
U49 C18 C21 O14 .
U49 O14 C18 C9 .
U49 C9 O14 C13 .
U49 C4 C9 H41 .
U49 H41 C4 . .
U49 C13 C9 C7 .
U49 H131 C13 . .
U49 C7 C13 C3 .
U49 H71 C7 . .
U49 C3 C7 C8 .
U49 C1 C3 . .
U49 C8 C3 C12 .
U49 H81 C8 . .
U49 C12 C8 C6 .
U49 H121 C12 . .
U49 C6 C12 C2 .
U49 H61 C6 . .
U49 C2 C6 . END
U49 C1 C2 . ADD
U49 C1 C4 . ADD
U49 C2 N5 . ADD
U49 N5 C10 . ADD
U49 C18 C20 . ADD
U49 C26 N30 . 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
U49 C1 C2 double 1.490 0.020
U49 C1 C3 single 1.490 0.020
U49 C1 C4 single 1.390 0.020
U49 C2 N5 single 1.400 0.020
U49 C2 C6 single 1.390 0.020
U49 C3 C7 single 1.390 0.020
U49 C8 C3 double 1.390 0.020
U49 C4 C9 double 1.390 0.020
U49 H41 C4 single 1.083 0.020
U49 N5 C10 single 1.455 0.020
U49 N5 C11 single 1.330 0.020
U49 C6 C12 double 1.390 0.020
U49 H61 C6 single 1.083 0.020
U49 C7 C13 double 1.390 0.020
U49 H71 C7 single 1.083 0.020
U49 C12 C8 single 1.390 0.020
U49 H81 C8 single 1.083 0.020
U49 C13 C9 single 1.390 0.020
U49 C9 O14 single 1.370 0.020
U49 C10 C15 single 1.524 0.020
U49 H101 C10 single 1.092 0.020
U49 H102 C10 single 1.092 0.020
U49 C17 C11 single 1.500 0.020
U49 C11 O39 double 1.220 0.020
U49 H121 C12 single 1.083 0.020
U49 H131 C13 single 1.083 0.020
U49 O14 C18 single 1.370 0.020
U49 C15 C17 single 1.524 0.020
U49 H151 C15 single 1.092 0.020
U49 H152 C15 single 1.092 0.020
U49 N54 C17 single 1.450 0.020
U49 H171 C17 single 1.099 0.020
U49 C18 C20 double 1.487 0.020
U49 C18 C21 single 1.390 0.020
U49 C20 C23 single 1.390 0.020
U49 C24 C20 single 1.285 0.020
U49 C21 C25 double 1.390 0.020
U49 H211 C21 single 1.083 0.020
U49 C26 C22 single 1.510 0.020
U49 C22 N54 single 1.450 0.020
U49 H221 C22 single 1.092 0.020
U49 H222 C22 single 1.092 0.020
U49 C23 C27 double 1.390 0.020
U49 H231 C23 single 1.083 0.020
U49 N28 C24 triple 1.158 0.020
U49 C27 C25 single 1.390 0.020
U49 C25 C29 single 1.511 0.020
U49 C26 N30 single 1.337 0.020
U49 C31 C26 double 1.387 0.020
U49 H271 C27 single 1.083 0.020
U49 C29 N30 single 1.462 0.020
U49 H291 C29 single 1.092 0.020
U49 H292 C29 single 1.092 0.020
U49 N30 C32 single 1.337 0.020
U49 N33 C31 single 1.350 0.020
U49 H311 C31 single 1.083 0.020
U49 C32 N33 double 1.350 0.020
U49 H321 C32 single 1.083 0.020
U49 H541 N54 single 1.010 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
U49 O39 C11 N5 123.000 3.000
U49 O39 C11 C17 120.500 3.000
U49 N5 C11 C17 116.500 3.000
U49 C11 N5 C2 120.000 3.000
U49 C11 N5 C10 127.000 3.000
U49 C2 N5 C10 120.000 3.000
U49 C11 C17 H171 108.810 3.000
U49 C11 C17 C15 109.470 3.000
U49 C11 C17 N54 111.600 3.000
U49 H171 C17 C15 108.340 3.000
U49 H171 C17 N54 108.550 3.000
U49 C15 C17 N54 110.000 3.000
U49 C17 C15 H151 109.470 3.000
U49 C17 C15 H152 109.470 3.000
U49 C17 C15 C10 111.000 3.000
U49 H151 C15 H152 107.900 3.000
U49 H151 C15 C10 109.470 3.000
U49 H152 C15 C10 109.470 3.000
U49 C15 C10 H102 109.470 3.000
U49 C15 C10 H101 109.470 3.000
U49 C15 C10 N5 105.000 3.000
U49 H102 C10 H101 107.900 3.000
U49 H102 C10 N5 109.470 3.000
U49 H101 C10 N5 109.470 3.000
U49 C17 N54 H541 118.500 3.000
U49 C17 N54 C22 120.000 3.000
U49 H541 N54 C22 118.500 3.000
U49 N54 C22 H221 109.470 3.000
U49 N54 C22 H222 109.470 3.000
U49 N54 C22 C26 109.500 3.000
U49 H221 C22 H222 107.900 3.000
U49 H221 C22 C26 109.470 3.000
U49 H222 C22 C26 109.470 3.000
U49 C22 C26 C31 126.000 3.000
U49 C22 C26 N30 126.000 3.000
U49 C31 C26 N30 108.000 3.000
U49 C26 C31 H311 126.000 3.000
U49 C26 C31 N33 108.000 3.000
U49 H311 C31 N33 126.000 3.000
U49 C31 N33 C32 108.000 3.000
U49 N33 C32 H321 126.000 3.000
U49 N33 C32 N30 108.000 3.000
U49 H321 C32 N30 126.000 3.000
U49 C32 N30 C29 126.000 3.000
U49 C32 N30 C26 108.000 3.000
U49 C29 N30 C26 126.000 3.000
U49 N30 C29 H291 109.500 3.000
U49 N30 C29 H292 109.500 3.000
U49 N30 C29 C25 109.500 3.000
U49 H291 C29 H292 107.900 3.000
U49 H291 C29 C25 109.470 3.000
U49 H292 C29 C25 109.470 3.000
U49 C29 C25 C27 120.000 3.000
U49 C29 C25 C21 120.000 3.000
U49 C27 C25 C21 120.000 3.000
U49 C25 C27 H271 120.000 3.000
U49 C25 C27 C23 120.000 3.000
U49 H271 C27 C23 120.000 3.000
U49 C27 C23 H231 120.000 3.000
U49 C27 C23 C20 120.000 3.000
U49 H231 C23 C20 120.000 3.000
U49 C23 C20 C24 120.000 3.000
U49 C23 C20 C18 120.000 3.000
U49 C24 C20 C18 120.000 3.000
U49 C20 C24 N28 180.000 3.000
U49 C25 C21 H211 120.000 3.000
U49 C25 C21 C18 120.000 3.000
U49 H211 C21 C18 120.000 3.000
U49 C21 C18 O14 120.000 3.000
U49 C21 C18 C20 120.000 3.000
U49 O14 C18 C20 120.000 3.000
U49 C18 O14 C9 120.000 3.000
U49 O14 C9 C4 120.000 3.000
U49 O14 C9 C13 120.000 3.000
U49 C4 C9 C13 120.000 3.000
U49 C9 C4 H41 120.000 3.000
U49 C9 C4 C1 120.000 3.000
U49 H41 C4 C1 120.000 3.000
U49 C9 C13 H131 120.000 3.000
U49 C9 C13 C7 120.000 3.000
U49 H131 C13 C7 120.000 3.000
U49 C13 C7 H71 120.000 3.000
U49 C13 C7 C3 120.000 3.000
U49 H71 C7 C3 120.000 3.000
U49 C7 C3 C1 120.000 3.000
U49 C7 C3 C8 120.000 3.000
U49 C1 C3 C8 120.000 3.000
U49 C3 C1 C2 120.000 3.000
U49 C3 C1 C4 120.000 3.000
U49 C2 C1 C4 120.000 3.000
U49 C3 C8 H81 120.000 3.000
U49 C3 C8 C12 120.000 3.000
U49 H81 C8 C12 120.000 3.000
U49 C8 C12 H121 120.000 3.000
U49 C8 C12 C6 120.000 3.000
U49 H121 C12 C6 120.000 3.000
U49 C12 C6 H61 120.000 3.000
U49 C12 C6 C2 120.000 3.000
U49 H61 C6 C2 120.000 3.000
U49 C6 C2 C1 120.000 3.000
U49 C6 C2 N5 120.000 3.000
U49 C1 C2 N5 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
U49 CONST_1 O39 C11 N5 C2 30.000 0.000 0
U49 var_1 C11 N5 C10 C15 -30.000 20.000 1
U49 var_2 O39 C11 C17 N54 -60.000 20.000 3
U49 var_3 C11 C17 C15 C10 -30.000 20.000 3
U49 var_4 C17 C15 C10 N5 30.000 20.000 3
U49 var_5 C11 C17 N54 C22 47.407 20.000 3
U49 var_6 C17 N54 C22 C26 153.377 20.000 3
U49 var_7 N54 C22 C26 C31 -80.909 20.000 2
U49 CONST_2 C22 C26 N30 C32 180.000 0.000 0
U49 CONST_3 C22 C26 C31 N33 180.000 0.000 0
U49 CONST_4 C26 C31 N33 C32 0.000 0.000 0
U49 CONST_5 C31 N33 C32 N30 0.000 0.000 0
U49 CONST_6 N33 C32 N30 C29 180.000 0.000 0
U49 var_8 C32 N30 C29 C25 -106.103 20.000 1
U49 var_9 N30 C29 C25 C21 -113.034 20.000 2
U49 CONST_7 C29 C25 C27 C23 180.000 0.000 0
U49 CONST_8 C25 C27 C23 C20 0.000 0.000 0
U49 CONST_9 C27 C23 C20 C24 180.000 0.000 0
U49 var_10 C23 C20 C24 N28 -25.959 20.000 1
U49 CONST_10 C29 C25 C21 C18 180.000 0.000 0
U49 CONST_11 C25 C21 C18 O14 180.000 0.000 0
U49 CONST_12 C21 C18 C20 C23 0.000 0.000 0
U49 var_11 C21 C18 O14 C9 8.936 20.000 1
U49 var_12 C18 O14 C9 C13 -153.402 20.000 1
U49 CONST_13 O14 C9 C4 C1 180.000 0.000 0
U49 CONST_14 O14 C9 C13 C7 180.000 0.000 0
U49 CONST_15 C9 C13 C7 C3 0.000 0.000 0
U49 CONST_16 C13 C7 C3 C8 180.000 0.000 0
U49 CONST_17 C7 C3 C1 C2 180.000 0.000 0
U49 CONST_18 C3 C1 C2 C6 0.000 0.000 0
U49 CONST_19 C3 C1 C4 C9 0.000 0.000 0
U49 CONST_20 C7 C3 C8 C12 180.000 0.000 0
U49 CONST_21 C3 C8 C12 C6 0.000 0.000 0
U49 CONST_22 C8 C12 C6 C2 0.000 0.000 0
U49 CONST_23 C12 C6 C2 C1 0.000 0.000 0
U49 var_13 C6 C2 N5 C11 -164.756 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
U49 chir_01 C17 C11 C15 N54 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
U49 plan-1 C1 0.020
U49 plan-1 C2 0.020
U49 plan-1 C3 0.020
U49 plan-1 C4 0.020
U49 plan-1 C7 0.020
U49 plan-1 C9 0.020
U49 plan-1 C13 0.020
U49 plan-1 N5 0.020
U49 plan-1 C6 0.020
U49 plan-1 C8 0.020
U49 plan-1 C12 0.020
U49 plan-1 H41 0.020
U49 plan-1 H61 0.020
U49 plan-1 H71 0.020
U49 plan-1 H81 0.020
U49 plan-1 O14 0.020
U49 plan-1 H121 0.020
U49 plan-1 H131 0.020
U49 plan-2 N5 0.020
U49 plan-2 C2 0.020
U49 plan-2 C10 0.020
U49 plan-2 C11 0.020
U49 plan-3 C11 0.020
U49 plan-3 N5 0.020
U49 plan-3 C17 0.020
U49 plan-3 O39 0.020
U49 plan-4 C18 0.020
U49 plan-4 O14 0.020
U49 plan-4 C20 0.020
U49 plan-4 C21 0.020
U49 plan-4 C23 0.020
U49 plan-4 C25 0.020
U49 plan-4 C27 0.020
U49 plan-4 C24 0.020
U49 plan-4 H211 0.020
U49 plan-4 H231 0.020
U49 plan-4 C29 0.020
U49 plan-4 H271 0.020
U49 plan-5 C26 0.020
U49 plan-5 C22 0.020
U49 plan-5 N30 0.020
U49 plan-5 C31 0.020
U49 plan-5 C32 0.020
U49 plan-5 N33 0.020
U49 plan-5 C29 0.020
U49 plan-5 H311 0.020
U49 plan-5 H321 0.020
U49 plan-6 N54 0.020
U49 plan-6 C17 0.020
U49 plan-6 C22 0.020
U49 plan-6 H541 0.020
# ------------------------------------------------------
|
