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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
YBT YBT 'BIS-(2-HYDROXYETHYL)AMINO-TRIS(HYDRO' non-polymer 34 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_YBT
#
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
YBT O3 O OH1 0.000 0.000 0.000 0.000
YBT HO3 H H 0.000 0.021 0.964 0.070
YBT C4 C CH2 0.000 -1.262 -0.485 0.473
YBT H41 H H 0.000 -1.823 -0.864 -0.384
YBT H42 H H 0.000 -1.802 0.352 0.920
YBT C1 C CT 0.000 -1.096 -1.612 1.522
YBT C2 C CH2 0.000 -0.481 -2.852 0.897
YBT H21 H H 0.000 0.423 -2.562 0.358
YBT H22 H H 0.000 -1.198 -3.284 0.196
YBT O1 O O 0.000 -0.141 -3.849 1.931
YBT HO1 H H 0.000 0.319 -4.734 1.638
YBT C3 C CH2 0.000 -2.569 -1.996 1.917
YBT H31 H H 0.000 -3.082 -2.421 1.052
YBT H32 H H 0.000 -3.102 -1.105 2.255
YBT O2 O O 0.000 -2.532 -2.975 2.988
YBT HO2 H H 0.000 -3.415 -3.476 3.215
YBT N1 N NT 0.000 -0.345 -1.231 2.861
YBT Y1 Y Y 0.000 -0.602 -3.511 4.254
YBT C7 C CH2 0.000 1.163 -1.012 2.681
YBT H71 H H 0.000 1.328 0.038 2.430
YBT H72 H H 0.000 1.502 -1.640 1.854
YBT C8 C CH2 0.000 1.941 -1.362 3.936
YBT H81 H H 0.000 1.651 -0.697 4.752
YBT H82 H H 0.000 3.013 -1.263 3.751
YBT O5 O O 0.000 1.635 -2.734 4.296
YBT HO5 H H 0.000 2.402 -3.380 4.573
YBT C5 C CH2 0.000 -0.912 -0.035 3.626
YBT H51 H H 0.000 -1.502 0.553 2.919
YBT H52 H H 0.000 -0.065 0.560 3.974
YBT C6 C CH2 0.000 -1.770 -0.420 4.795
YBT H61 H H 0.000 -2.771 -0.671 4.437
YBT H62 H H 0.000 -1.833 0.424 5.486
YBT O4 O O 0.000 -1.192 -1.575 5.486
YBT HO4 H H 0.000 -1.041 -1.546 6.515
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
YBT O3 n/a C4 START
YBT HO3 O3 . .
YBT C4 O3 C1 .
YBT H41 C4 . .
YBT H42 C4 . .
YBT C1 C4 N1 .
YBT C2 C1 O1 .
YBT H21 C2 . .
YBT H22 C2 . .
YBT O1 C2 HO1 .
YBT HO1 O1 . .
YBT C3 C1 O2 .
YBT H31 C3 . .
YBT H32 C3 . .
YBT O2 C3 HO2 .
YBT HO2 O2 . .
YBT N1 C1 C5 .
YBT Y1 N1 . .
YBT C7 N1 C8 .
YBT H71 C7 . .
YBT H72 C7 . .
YBT C8 C7 O5 .
YBT H81 C8 . .
YBT H82 C8 . .
YBT O5 C8 HO5 .
YBT HO5 O5 . .
YBT C5 N1 C6 .
YBT H51 C5 . .
YBT H52 C5 . .
YBT C6 C5 O4 .
YBT H61 C6 . .
YBT H62 C6 . .
YBT O4 C6 HO4 .
YBT HO4 O4 . END
YBT Y1 O1 . ADD
YBT Y1 O2 . ADD
YBT Y1 O4 . ADD
YBT Y1 O5 . 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
YBT Y1 O1 single 2.315 0.020
YBT Y1 O2 single 2.315 0.020
YBT Y1 O4 single 2.315 0.020
YBT Y1 O5 single 2.315 0.020
YBT Y1 N1 single 2.485 0.020
YBT O1 C2 single 1.420 0.020
YBT HO1 O1 single 1.040 0.020
YBT O2 C3 single 1.420 0.020
YBT HO2 O2 single 1.040 0.020
YBT C4 O3 single 1.432 0.020
YBT HO3 O3 single 0.967 0.020
YBT O4 C6 single 1.420 0.020
YBT HO4 O4 single 1.040 0.020
YBT O5 C8 single 1.420 0.020
YBT HO5 O5 single 1.040 0.020
YBT N1 C1 single 1.472 0.020
YBT C5 N1 single 1.469 0.020
YBT C7 N1 single 1.469 0.020
YBT C2 C1 single 1.524 0.020
YBT C3 C1 single 1.524 0.020
YBT C1 C4 single 1.524 0.020
YBT H21 C2 single 1.092 0.020
YBT H22 C2 single 1.092 0.020
YBT H31 C3 single 1.092 0.020
YBT H32 C3 single 1.092 0.020
YBT H41 C4 single 1.092 0.020
YBT H42 C4 single 1.092 0.020
YBT C6 C5 single 1.524 0.020
YBT H51 C5 single 1.092 0.020
YBT H52 C5 single 1.092 0.020
YBT H61 C6 single 1.092 0.020
YBT H62 C6 single 1.092 0.020
YBT C8 C7 single 1.524 0.020
YBT H71 C7 single 1.092 0.020
YBT H72 C7 single 1.092 0.020
YBT H81 C8 single 1.092 0.020
YBT H82 C8 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
YBT HO3 O3 C4 109.470 3.000
YBT O3 C4 H41 109.470 3.000
YBT O3 C4 H42 109.470 3.000
YBT O3 C4 C1 109.470 3.000
YBT H41 C4 H42 107.900 3.000
YBT H41 C4 C1 109.470 3.000
YBT H42 C4 C1 109.470 3.000
YBT C4 C1 C2 111.000 3.000
YBT C4 C1 C3 111.000 3.000
YBT C4 C1 N1 109.500 3.000
YBT C2 C1 C3 111.000 3.000
YBT C2 C1 N1 109.500 3.000
YBT C3 C1 N1 109.500 3.000
YBT C1 C2 H21 109.470 3.000
YBT C1 C2 H22 109.470 3.000
YBT C1 C2 O1 109.500 3.000
YBT H21 C2 H22 107.900 3.000
YBT H21 C2 O1 109.470 3.000
YBT H22 C2 O1 109.470 3.000
YBT C2 O1 HO1 120.000 3.000
YBT C2 O1 Y1 120.000 3.000
YBT HO1 O1 Y1 120.000 3.000
YBT C1 C3 H31 109.470 3.000
YBT C1 C3 H32 109.470 3.000
YBT C1 C3 O2 109.500 3.000
YBT H31 C3 H32 107.900 3.000
YBT H31 C3 O2 109.470 3.000
YBT H32 C3 O2 109.470 3.000
YBT C3 O2 HO2 120.000 3.000
YBT C3 O2 Y1 120.000 3.000
YBT HO2 O2 Y1 120.000 3.000
YBT C1 N1 Y1 109.500 3.000
YBT C1 N1 C7 109.500 3.000
YBT C1 N1 C5 109.500 3.000
YBT Y1 N1 C7 109.500 3.000
YBT Y1 N1 C5 109.500 3.000
YBT C7 N1 C5 109.470 3.000
YBT N1 Y1 O1 66.286 3.000
YBT N1 Y1 O2 144.000 3.000
YBT N1 Y1 O4 66.400 3.000
YBT N1 Y1 O5 72.000 3.000
YBT O1 Y1 O2 70.749 3.000
YBT O1 Y1 O4 131.952 3.000
YBT O2 Y1 O4 83.692 3.000
YBT O1 Y1 O5 83.191 3.000
YBT O2 Y1 O5 72.000 3.000
YBT O4 Y1 O5 87.593 3.000
YBT N1 C7 H71 109.470 3.000
YBT N1 C7 H72 109.470 3.000
YBT N1 C7 C8 109.470 3.000
YBT H71 C7 H72 107.900 3.000
YBT H71 C7 C8 109.470 3.000
YBT H72 C7 C8 109.470 3.000
YBT C7 C8 H81 109.470 3.000
YBT C7 C8 H82 109.470 3.000
YBT C7 C8 O5 109.470 3.000
YBT H81 C8 H82 107.900 3.000
YBT H81 C8 O5 109.470 3.000
YBT H82 C8 O5 109.470 3.000
YBT C8 O5 HO5 120.000 3.000
YBT C8 O5 Y1 120.000 3.000
YBT HO5 O5 Y1 120.000 3.000
YBT N1 C5 H51 109.470 3.000
YBT N1 C5 H52 109.470 3.000
YBT N1 C5 C6 109.470 3.000
YBT H51 C5 H52 107.900 3.000
YBT H51 C5 C6 109.470 3.000
YBT H52 C5 C6 109.470 3.000
YBT C5 C6 H61 109.470 3.000
YBT C5 C6 H62 109.470 3.000
YBT C5 C6 O4 109.470 3.000
YBT H61 C6 H62 107.900 3.000
YBT H61 C6 O4 109.470 3.000
YBT H62 C6 O4 109.470 3.000
YBT C6 O4 HO4 120.000 3.000
YBT C6 O4 Y1 120.000 3.000
YBT HO4 O4 Y1 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
YBT var_1 HO3 O3 C4 C1 -128.943 20.000 1
YBT var_2 O3 C4 C1 N1 61.975 20.000 1
YBT var_3 C4 C1 C2 O1 180.000 20.000 1
YBT var_4 C1 C2 O1 Y1 0.000 20.000 1
YBT var_5 C4 C1 C3 O2 -175.180 20.000 1
YBT var_6 C1 C3 O2 Y1 12.938 20.000 1
YBT var_7 C4 C1 N1 C5 60.000 20.000 1
YBT var_8 C7 N1 Y1 O5 0.000 20.000 1
YBT var_9 N1 Y1 O1 C2 -25.112 20.000 1
YBT var_10 C3 O2 Y1 N1 180.000 20.000 1
YBT var_11 N1 Y1 O4 C6 31.516 20.000 1
YBT var_12 C8 O5 Y1 N1 0.000 20.000 1
YBT var_13 C1 N1 C7 C8 -150.000 20.000 1
YBT var_14 N1 C7 C8 O5 60.000 20.000 3
YBT var_15 C7 C8 O5 Y1 -30.000 20.000 1
YBT var_16 C1 N1 C5 C6 90.000 20.000 1
YBT var_17 N1 C5 C6 O4 30.000 20.000 3
YBT var_18 C5 C6 O4 Y1 -60.000 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
YBT chir_01 N1 Y1 C1 C5 negativ
. . . . .
YBT chir_02 C1 N1 C2 C3 negativ
. . . . .
YBT chir_03 Y1 . . N1 cross5
O5 O2 . . .
# ------------------------------------------------------
|
