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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
STG STG 'ESTRIOL 3-(B-D-GLUCURONIDE) ' non-polymer 64 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_STG
#
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
STG O32 O OC -0.500 0.000 0.000 0.000
STG C26 C C 0.000 -1.115 0.471 -0.318
STG O31 O OC -0.500 -1.600 1.422 0.333
STG C25 C CH1 0.000 -1.872 -0.109 -1.484
STG H25 H H 0.000 -2.078 -1.171 -1.294
STG C24 C CH1 0.000 -1.029 0.027 -2.754
STG H24 H H 0.000 -0.842 1.090 -2.959
STG O30 O OH1 0.000 0.215 -0.653 -2.577
STG HO3 H H 0.000 0.692 -0.263 -1.832
STG C23 C CH1 0.000 -1.792 -0.595 -3.928
STG H23 H H 0.000 -1.889 -1.678 -3.773
STG O29 O OH1 0.000 -1.087 -0.345 -5.145
STG HO9 H H 0.000 -1.571 -0.738 -5.884
STG C22 C CH1 0.000 -3.186 0.042 -3.998
STG H22 H H 0.000 -3.091 1.106 -4.256
STG O28 O OH1 0.000 -3.967 -0.624 -4.992
STG HO8 H H 0.000 -4.844 -0.221 -5.034
STG O27 O O2 0.000 -3.104 0.592 -1.645
STG C21 C CH1 0.000 -3.866 -0.096 -2.635
STG H21 H H 0.000 -3.936 -1.159 -2.367
STG O20 O O2 0.000 -5.178 0.465 -2.698
STG C3 C CR6 0.000 -5.788 0.173 -1.521
STG C2 C CR16 0.000 -5.156 -0.640 -0.591
STG H2 H H 0.000 -4.172 -1.042 -0.799
STG C4 C CR16 0.000 -7.043 0.685 -1.242
STG H4 H H 0.000 -7.537 1.320 -1.967
STG C5 C CR6 0.000 -7.675 0.394 -0.042
STG C10 C CR6 0.000 -7.065 -0.414 0.870
STG C1 C CR16 0.000 -5.787 -0.932 0.599
STG H1 H H 0.000 -5.295 -1.564 1.329
STG C9 C CH1 0.000 -7.688 -0.782 2.185
STG H9 H H 0.000 -8.171 -1.763 2.069
STG C11 C CH2 0.000 -6.651 -0.898 3.290
STG H111 H H 0.000 -6.123 0.054 3.379
STG H112 H H 0.000 -5.940 -1.684 3.025
STG C12 C CH2 0.000 -7.321 -1.243 4.634
STG H121 H H 0.000 -6.579 -1.262 5.434
STG H122 H H 0.000 -7.815 -2.215 4.573
STG C13 C CT 0.000 -8.350 -0.169 4.923
STG C18 C CH3 0.000 -7.675 1.204 4.901
STG H183 H H 0.000 -8.410 1.961 4.999
STG H182 H H 0.000 -6.988 1.274 5.704
STG H181 H H 0.000 -7.160 1.330 3.984
STG C17 C CH1 0.000 -9.163 -0.319 6.203
STG H17 H H 0.000 -9.259 -1.380 6.475
STG O19 O OH1 0.000 -8.530 0.412 7.254
STG HO1 H H 0.000 -9.069 0.355 8.055
STG C16 C CH1 0.000 -10.563 0.292 5.885
STG H16 H H 0.000 -10.741 1.183 6.502
STG O33 O OH1 0.000 -11.571 -0.690 6.125
STG HO0 H H 0.000 -12.436 -0.327 5.893
STG C15 C CH2 0.000 -10.536 0.673 4.379
STG H151 H H 0.000 -10.266 1.718 4.215
STG H152 H H 0.000 -11.480 0.459 3.875
STG C14 C CH1 0.000 -9.437 -0.234 3.815
STG H14 H H 0.000 -9.807 -1.262 3.698
STG C8 C CH1 0.000 -8.774 0.241 2.538
STG H8 H H 0.000 -8.316 1.227 2.703
STG C7 C CH2 0.000 -9.749 0.316 1.362
STG H71 H H 0.000 -10.630 0.898 1.641
STG H72 H H 0.000 -10.057 -0.689 1.066
STG C6 C CH2 0.000 -9.035 0.996 0.195
STG H62 H H 0.000 -8.929 2.058 0.426
STG H61 H H 0.000 -9.648 0.880 -0.701
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
STG O32 n/a C26 START
STG C26 O32 C25 .
STG O31 C26 . .
STG C25 C26 O27 .
STG H25 C25 . .
STG C24 C25 C23 .
STG H24 C24 . .
STG O30 C24 HO3 .
STG HO3 O30 . .
STG C23 C24 C22 .
STG H23 C23 . .
STG O29 C23 HO9 .
STG HO9 O29 . .
STG C22 C23 O28 .
STG H22 C22 . .
STG O28 C22 HO8 .
STG HO8 O28 . .
STG O27 C25 C21 .
STG C21 O27 O20 .
STG H21 C21 . .
STG O20 C21 C3 .
STG C3 O20 C4 .
STG C2 C3 H2 .
STG H2 C2 . .
STG C4 C3 C5 .
STG H4 C4 . .
STG C5 C4 C10 .
STG C10 C5 C9 .
STG C1 C10 H1 .
STG H1 C1 . .
STG C9 C10 C11 .
STG H9 C9 . .
STG C11 C9 C12 .
STG H111 C11 . .
STG H112 C11 . .
STG C12 C11 C13 .
STG H121 C12 . .
STG H122 C12 . .
STG C13 C12 C17 .
STG C18 C13 H181 .
STG H183 C18 . .
STG H182 C18 . .
STG H181 C18 . .
STG C17 C13 C16 .
STG H17 C17 . .
STG O19 C17 HO1 .
STG HO1 O19 . .
STG C16 C17 C15 .
STG H16 C16 . .
STG O33 C16 HO0 .
STG HO0 O33 . .
STG C15 C16 C14 .
STG H151 C15 . .
STG H152 C15 . .
STG C14 C15 C8 .
STG H14 C14 . .
STG C8 C14 C7 .
STG H8 C8 . .
STG C7 C8 C6 .
STG H71 C7 . .
STG H72 C7 . .
STG C6 C7 H61 .
STG H62 C6 . .
STG H61 C6 . END
STG C1 C2 . ADD
STG C5 C6 . ADD
STG C8 C9 . ADD
STG C13 C14 . ADD
STG C21 C22 . 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
STG C1 C2 double 1.390 0.020
STG C1 C10 single 1.390 0.020
STG H1 C1 single 1.083 0.020
STG C2 C3 single 1.390 0.020
STG H2 C2 single 1.083 0.020
STG C4 C3 double 1.390 0.020
STG C3 O20 single 1.370 0.020
STG C5 C4 single 1.390 0.020
STG H4 C4 single 1.083 0.020
STG C5 C6 single 1.511 0.020
STG C10 C5 double 1.487 0.020
STG C6 C7 single 1.524 0.020
STG H61 C6 single 1.092 0.020
STG H62 C6 single 1.092 0.020
STG C7 C8 single 1.524 0.020
STG H71 C7 single 1.092 0.020
STG H72 C7 single 1.092 0.020
STG C8 C9 single 1.524 0.020
STG C8 C14 single 1.524 0.020
STG H8 C8 single 1.099 0.020
STG C9 C10 single 1.480 0.020
STG C11 C9 single 1.524 0.020
STG H9 C9 single 1.099 0.020
STG C12 C11 single 1.524 0.020
STG H111 C11 single 1.092 0.020
STG H112 C11 single 1.092 0.020
STG C13 C12 single 1.524 0.020
STG H121 C12 single 1.092 0.020
STG H122 C12 single 1.092 0.020
STG C13 C14 single 1.524 0.020
STG C17 C13 single 1.524 0.020
STG C18 C13 single 1.524 0.020
STG C14 C15 single 1.524 0.020
STG H14 C14 single 1.099 0.020
STG C15 C16 single 1.524 0.020
STG H151 C15 single 1.092 0.020
STG H152 C15 single 1.092 0.020
STG C16 C17 single 1.524 0.020
STG O33 C16 single 1.432 0.020
STG H16 C16 single 1.099 0.020
STG O19 C17 single 1.432 0.020
STG H17 C17 single 1.099 0.020
STG H181 C18 single 1.059 0.020
STG H182 C18 single 1.059 0.020
STG H183 C18 single 1.059 0.020
STG HO1 O19 single 0.967 0.020
STG O20 C21 single 1.426 0.020
STG C21 C22 single 1.524 0.020
STG C21 O27 single 1.426 0.020
STG H21 C21 single 1.099 0.020
STG C22 C23 single 1.524 0.020
STG O28 C22 single 1.432 0.020
STG H22 C22 single 1.099 0.020
STG C23 C24 single 1.524 0.020
STG O29 C23 single 1.432 0.020
STG H23 C23 single 1.099 0.020
STG C24 C25 single 1.524 0.020
STG O30 C24 single 1.432 0.020
STG H24 C24 single 1.099 0.020
STG C25 C26 single 1.500 0.020
STG O27 C25 single 1.426 0.020
STG H25 C25 single 1.099 0.020
STG O31 C26 deloc 1.250 0.020
STG C26 O32 deloc 1.250 0.020
STG HO8 O28 single 0.967 0.020
STG HO9 O29 single 0.967 0.020
STG HO3 O30 single 0.967 0.020
STG HO0 O33 single 0.967 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
STG O32 C26 O31 123.000 3.000
STG O32 C26 C25 118.500 3.000
STG O31 C26 C25 118.500 3.000
STG C26 C25 H25 108.810 3.000
STG C26 C25 C24 109.470 3.000
STG C26 C25 O27 109.470 3.000
STG H25 C25 C24 108.340 3.000
STG H25 C25 O27 109.470 3.000
STG C24 C25 O27 109.470 3.000
STG C25 C24 H24 108.340 3.000
STG C25 C24 O30 109.470 3.000
STG C25 C24 C23 111.000 3.000
STG H24 C24 O30 109.470 3.000
STG H24 C24 C23 108.340 3.000
STG O30 C24 C23 109.470 3.000
STG C24 O30 HO3 109.470 3.000
STG C24 C23 H23 108.340 3.000
STG C24 C23 O29 109.470 3.000
STG C24 C23 C22 111.000 3.000
STG H23 C23 O29 109.470 3.000
STG H23 C23 C22 108.340 3.000
STG O29 C23 C22 109.470 3.000
STG C23 O29 HO9 109.470 3.000
STG C23 C22 H22 108.340 3.000
STG C23 C22 O28 109.470 3.000
STG C23 C22 C21 111.000 3.000
STG H22 C22 O28 109.470 3.000
STG H22 C22 C21 108.340 3.000
STG O28 C22 C21 109.470 3.000
STG C22 O28 HO8 109.470 3.000
STG C25 O27 C21 111.800 3.000
STG O27 C21 H21 109.470 3.000
STG O27 C21 O20 109.470 3.000
STG O27 C21 C22 109.470 3.000
STG H21 C21 O20 109.470 3.000
STG H21 C21 C22 108.340 3.000
STG O20 C21 C22 109.470 3.000
STG C21 O20 C3 120.000 3.000
STG O20 C3 C2 120.000 3.000
STG O20 C3 C4 120.000 3.000
STG C2 C3 C4 120.000 3.000
STG C3 C2 H2 120.000 3.000
STG C3 C2 C1 120.000 3.000
STG H2 C2 C1 120.000 3.000
STG C3 C4 H4 120.000 3.000
STG C3 C4 C5 120.000 3.000
STG H4 C4 C5 120.000 3.000
STG C4 C5 C10 120.000 3.000
STG C4 C5 C6 120.000 3.000
STG C10 C5 C6 120.000 3.000
STG C5 C10 C1 120.000 3.000
STG C5 C10 C9 120.000 3.000
STG C1 C10 C9 120.000 3.000
STG C10 C1 H1 120.000 3.000
STG C10 C1 C2 120.000 3.000
STG H1 C1 C2 120.000 3.000
STG C10 C9 H9 109.470 3.000
STG C10 C9 C11 109.470 3.000
STG C10 C9 C8 109.470 3.000
STG H9 C9 C11 108.340 3.000
STG H9 C9 C8 108.340 3.000
STG C11 C9 C8 111.000 3.000
STG C9 C11 H111 109.470 3.000
STG C9 C11 H112 109.470 3.000
STG C9 C11 C12 111.000 3.000
STG H111 C11 H112 107.900 3.000
STG H111 C11 C12 109.470 3.000
STG H112 C11 C12 109.470 3.000
STG C11 C12 H121 109.470 3.000
STG C11 C12 H122 109.470 3.000
STG C11 C12 C13 111.000 3.000
STG H121 C12 H122 107.900 3.000
STG H121 C12 C13 109.470 3.000
STG H122 C12 C13 109.470 3.000
STG C12 C13 C18 111.000 3.000
STG C12 C13 C17 111.000 3.000
STG C12 C13 C14 111.000 3.000
STG C18 C13 C17 111.000 3.000
STG C18 C13 C14 111.000 3.000
STG C17 C13 C14 111.000 3.000
STG C13 C18 H183 109.470 3.000
STG C13 C18 H182 109.470 3.000
STG C13 C18 H181 109.470 3.000
STG H183 C18 H182 109.470 3.000
STG H183 C18 H181 109.470 3.000
STG H182 C18 H181 109.470 3.000
STG C13 C17 H17 108.340 3.000
STG C13 C17 O19 109.470 3.000
STG C13 C17 C16 111.000 3.000
STG H17 C17 O19 109.470 3.000
STG H17 C17 C16 108.340 3.000
STG O19 C17 C16 109.470 3.000
STG C17 O19 HO1 109.470 3.000
STG C17 C16 H16 108.340 3.000
STG C17 C16 O33 109.470 3.000
STG C17 C16 C15 111.000 3.000
STG H16 C16 O33 109.470 3.000
STG H16 C16 C15 108.340 3.000
STG O33 C16 C15 109.470 3.000
STG C16 O33 HO0 109.470 3.000
STG C16 C15 H151 109.470 3.000
STG C16 C15 H152 109.470 3.000
STG C16 C15 C14 111.000 3.000
STG H151 C15 H152 107.900 3.000
STG H151 C15 C14 109.470 3.000
STG H152 C15 C14 109.470 3.000
STG C15 C14 H14 108.340 3.000
STG C15 C14 C8 111.000 3.000
STG C15 C14 C13 111.000 3.000
STG H14 C14 C8 108.340 3.000
STG H14 C14 C13 108.340 3.000
STG C8 C14 C13 111.000 3.000
STG C14 C8 H8 108.340 3.000
STG C14 C8 C7 111.000 3.000
STG C14 C8 C9 111.000 3.000
STG H8 C8 C7 108.340 3.000
STG H8 C8 C9 108.340 3.000
STG C7 C8 C9 111.000 3.000
STG C8 C7 H71 109.470 3.000
STG C8 C7 H72 109.470 3.000
STG C8 C7 C6 111.000 3.000
STG H71 C7 H72 107.900 3.000
STG H71 C7 C6 109.470 3.000
STG H72 C7 C6 109.470 3.000
STG C7 C6 H62 109.470 3.000
STG C7 C6 H61 109.470 3.000
STG C7 C6 C5 109.470 3.000
STG H62 C6 H61 107.900 3.000
STG H62 C6 C5 109.470 3.000
STG H61 C6 C5 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
STG var_1 O32 C26 C25 O27 -179.993 20.000 3
STG var_2 C26 C25 C24 C23 180.000 20.000 3
STG var_3 C25 C24 O30 HO3 -59.993 20.000 1
STG var_4 C25 C24 C23 C22 60.000 20.000 3
STG var_5 C24 C23 O29 HO9 -179.992 20.000 1
STG var_6 C24 C23 C22 O28 180.000 20.000 3
STG var_7 C23 C22 O28 HO8 -179.955 20.000 1
STG var_8 C26 C25 O27 C21 180.000 20.000 1
STG var_9 C25 O27 C21 O20 180.000 20.000 1
STG var_10 O27 C21 C22 C23 60.000 20.000 3
STG var_11 O27 C21 O20 C3 -66.855 20.000 1
STG var_12 C21 O20 C3 C4 174.584 20.000 1
STG CONST_1 O20 C3 C2 C1 180.000 0.000 0
STG CONST_2 O20 C3 C4 C5 180.000 0.000 0
STG CONST_3 C3 C4 C5 C10 0.000 0.000 0
STG var_13 C4 C5 C6 C7 180.000 20.000 2
STG CONST_4 C4 C5 C10 C9 180.000 0.000 0
STG CONST_5 C5 C10 C1 C2 0.000 0.000 0
STG CONST_6 C10 C1 C2 C3 0.000 0.000 0
STG var_14 C5 C10 C9 C11 -150.000 20.000 1
STG var_15 C10 C9 C11 C12 180.000 20.000 3
STG var_16 C9 C11 C12 C13 -60.000 20.000 3
STG var_17 C11 C12 C13 C17 180.000 20.000 1
STG var_18 C12 C13 C14 C15 180.000 20.000 1
STG var_19 C12 C13 C18 H181 53.966 20.000 1
STG var_20 C12 C13 C17 C16 -150.000 20.000 1
STG var_21 C13 C17 O19 HO1 177.071 20.000 1
STG var_22 C13 C17 C16 C15 0.000 20.000 3
STG var_23 C17 C16 O33 HO0 -177.628 20.000 1
STG var_24 C17 C16 C15 C14 30.000 20.000 3
STG var_25 C16 C15 C14 C8 -150.000 20.000 3
STG var_26 C15 C14 C8 C7 -60.000 20.000 3
STG var_27 C14 C8 C9 C10 180.000 20.000 3
STG var_28 C14 C8 C7 C6 180.000 20.000 3
STG var_29 C8 C7 C6 C5 60.000 20.000 3
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
STG chir_01 C8 C7 C9 C14 positiv
STG chir_02 C9 C8 C10 C11 negativ
STG chir_03 C13 C12 C14 C17 negativ
STG chir_04 C14 C8 C13 C15 negativ
STG chir_05 C16 C15 C17 O33 positiv
STG chir_06 C17 C13 C16 O19 positiv
STG chir_07 C21 O20 C22 O27 negativ
STG chir_08 C22 C21 C23 O28 negativ
STG chir_09 C23 C22 C24 O29 positiv
STG chir_10 C24 C23 C25 O30 negativ
STG chir_11 C25 C24 C26 O27 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
STG plan-1 C1 0.020
STG plan-1 C2 0.020
STG plan-1 C10 0.020
STG plan-1 H1 0.020
STG plan-1 C3 0.020
STG plan-1 C4 0.020
STG plan-1 C5 0.020
STG plan-1 H2 0.020
STG plan-1 O20 0.020
STG plan-1 H4 0.020
STG plan-1 C6 0.020
STG plan-1 C9 0.020
STG plan-2 C26 0.020
STG plan-2 C25 0.020
STG plan-2 O31 0.020
STG plan-2 O32 0.020
# ------------------------------------------------------
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