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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
TTO TTO '(3,4-DIHYDROXY-PHENYL)-TRIPHENYL-ARS' non-polymer 47 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTO
#
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
TTO O2 O OH1 0.000 0.000 0.000 0.000
TTO HO2 H H 0.000 0.320 0.112 0.905
TTO C22 C CR6 0.000 -1.360 0.025 -0.006
TTO C21 C CR6 0.000 -2.034 1.232 -0.165
TTO O1 O OH1 0.000 -1.335 2.389 -0.313
TTO HO1 H H 0.000 -1.173 2.780 0.555
TTO C20 C CR16 0.000 -3.420 1.252 -0.171
TTO H20 H H 0.000 -3.948 2.190 -0.294
TTO C23 C CR16 0.000 -2.077 -1.151 0.144
TTO H23 H H 0.000 -1.554 -2.092 0.263
TTO C24 C CR16 0.000 -3.459 -1.123 0.143
TTO H24 H H 0.000 -4.018 -2.042 0.270
TTO C19 C CR6 0.000 -4.129 0.074 -0.020
TTO AS AS AS 1.000 -6.119 0.106 -0.028
TTO C13 C CR6 0.000 -6.812 -1.529 0.869
TTO C18 C CR16 0.000 -6.182 -2.744 0.674
TTO H18 H H 0.000 -5.313 -2.806 0.030
TTO C17 C CR16 0.000 -6.661 -3.879 1.300
TTO H17 H H 0.000 -6.163 -4.830 1.153
TTO C16 C CR16 0.000 -7.775 -3.801 2.115
TTO H16 H H 0.000 -8.151 -4.691 2.604
TTO C15 C CR16 0.000 -8.408 -2.587 2.306
TTO H15 H H 0.000 -9.281 -2.526 2.944
TTO C14 C CR16 0.000 -7.927 -1.451 1.684
TTO H14 H H 0.000 -8.422 -0.500 1.834
TTO C7 C CR6 0.000 -6.760 1.719 0.945
TTO C12 C CR16 0.000 -8.114 1.991 1.015
TTO H12 H H 0.000 -8.825 1.328 0.538
TTO C11 C CR16 0.000 -8.561 3.109 1.695
TTO H11 H H 0.000 -9.622 3.318 1.756
TTO C10 C CR16 0.000 -7.653 3.960 2.297
TTO H10 H H 0.000 -8.002 4.838 2.827
TTO C9 C CR16 0.000 -6.298 3.691 2.222
TTO HC9 H H 0.000 -5.587 4.358 2.693
TTO C8 C CR16 0.000 -5.852 2.571 1.546
TTO HC8 H H 0.000 -4.792 2.360 1.487
TTO C1 C CR6 0.000 -6.773 0.161 -1.906
TTO C6 C CR16 0.000 -6.015 0.775 -2.885
TTO HC6 H H 0.000 -5.066 1.229 -2.629
TTO C5 C CR16 0.000 -6.468 0.809 -4.191
TTO HC5 H H 0.000 -5.871 1.286 -4.959
TTO C4 C CR16 0.000 -7.683 0.236 -4.516
TTO HC4 H H 0.000 -8.039 0.265 -5.538
TTO C3 C CR16 0.000 -8.444 -0.374 -3.536
TTO HC3 H H 0.000 -9.396 -0.822 -3.791
TTO C2 C CR16 0.000 -7.990 -0.412 -2.231
TTO HC2 H H 0.000 -8.586 -0.890 -1.464
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
TTO O2 n/a C22 START
TTO HO2 O2 . .
TTO C22 O2 C23 .
TTO C21 C22 C20 .
TTO O1 C21 HO1 .
TTO HO1 O1 . .
TTO C20 C21 H20 .
TTO H20 C20 . .
TTO C23 C22 C24 .
TTO H23 C23 . .
TTO C24 C23 C19 .
TTO H24 C24 . .
TTO C19 C24 AS .
TTO AS C19 C1 .
TTO C13 AS C18 .
TTO C18 C13 C17 .
TTO H18 C18 . .
TTO C17 C18 C16 .
TTO H17 C17 . .
TTO C16 C17 C15 .
TTO H16 C16 . .
TTO C15 C16 C14 .
TTO H15 C15 . .
TTO C14 C15 H14 .
TTO H14 C14 . .
TTO C7 AS C12 .
TTO C12 C7 C11 .
TTO H12 C12 . .
TTO C11 C12 C10 .
TTO H11 C11 . .
TTO C10 C11 C9 .
TTO H10 C10 . .
TTO C9 C10 C8 .
TTO HC9 C9 . .
TTO C8 C9 HC8 .
TTO HC8 C8 . .
TTO C1 AS C6 .
TTO C6 C1 C5 .
TTO HC6 C6 . .
TTO C5 C6 C4 .
TTO HC5 C5 . .
TTO C4 C5 C3 .
TTO HC4 C4 . .
TTO C3 C4 C2 .
TTO HC3 C3 . .
TTO C2 C3 HC2 .
TTO HC2 C2 . END
TTO C1 C2 . ADD
TTO C7 C8 . ADD
TTO C13 C14 . ADD
TTO C19 C20 . 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
TTO C1 AS single 1.895 0.020
TTO C7 AS single 1.895 0.020
TTO C13 AS single 1.895 0.020
TTO AS C19 single 1.895 0.020
TTO C1 C2 double 1.390 0.020
TTO C6 C1 single 1.390 0.020
TTO C2 C3 single 1.390 0.020
TTO HC2 C2 single 1.083 0.020
TTO C3 C4 double 1.390 0.020
TTO HC3 C3 single 1.083 0.020
TTO C4 C5 single 1.390 0.020
TTO HC4 C4 single 1.083 0.020
TTO C5 C6 double 1.390 0.020
TTO HC5 C5 single 1.083 0.020
TTO HC6 C6 single 1.083 0.020
TTO C7 C8 double 1.390 0.020
TTO C12 C7 single 1.390 0.020
TTO C8 C9 single 1.390 0.020
TTO HC8 C8 single 1.083 0.020
TTO C9 C10 double 1.390 0.020
TTO HC9 C9 single 1.083 0.020
TTO C10 C11 single 1.390 0.020
TTO H10 C10 single 1.083 0.020
TTO C11 C12 double 1.390 0.020
TTO H11 C11 single 1.083 0.020
TTO H12 C12 single 1.083 0.020
TTO C13 C14 double 1.390 0.020
TTO C18 C13 single 1.390 0.020
TTO C14 C15 single 1.390 0.020
TTO H14 C14 single 1.083 0.020
TTO C15 C16 double 1.390 0.020
TTO H15 C15 single 1.083 0.020
TTO C16 C17 single 1.390 0.020
TTO H16 C16 single 1.083 0.020
TTO C17 C18 double 1.390 0.020
TTO H17 C17 single 1.083 0.020
TTO H18 C18 single 1.083 0.020
TTO C19 C20 double 1.390 0.020
TTO C19 C24 single 1.390 0.020
TTO C20 C21 single 1.390 0.020
TTO H20 C20 single 1.083 0.020
TTO C21 C22 double 1.487 0.020
TTO O1 C21 single 1.362 0.020
TTO C23 C22 single 1.390 0.020
TTO C22 O2 single 1.362 0.020
TTO C24 C23 double 1.390 0.020
TTO H23 C23 single 1.083 0.020
TTO H24 C24 single 1.083 0.020
TTO HO1 O1 single 0.967 0.020
TTO HO2 O2 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
TTO HO2 O2 C22 109.470 3.000
TTO O2 C22 C21 120.000 3.000
TTO O2 C22 C23 120.000 3.000
TTO C21 C22 C23 120.000 3.000
TTO C22 C21 O1 120.000 3.000
TTO C22 C21 C20 120.000 3.000
TTO O1 C21 C20 120.000 3.000
TTO C21 O1 HO1 109.470 3.000
TTO C21 C20 H20 120.000 3.000
TTO C21 C20 C19 120.000 3.000
TTO H20 C20 C19 120.000 3.000
TTO C22 C23 H23 120.000 3.000
TTO C22 C23 C24 120.000 3.000
TTO H23 C23 C24 120.000 3.000
TTO C23 C24 H24 120.000 3.000
TTO C23 C24 C19 120.000 3.000
TTO H24 C24 C19 120.000 3.000
TTO C24 C19 AS 120.000 3.000
TTO C24 C19 C20 120.000 3.000
TTO AS C19 C20 120.000 3.000
TTO C19 AS C13 109.470 3.000
TTO C19 AS C7 109.470 3.000
TTO C19 AS C1 109.470 3.000
TTO C13 AS C7 109.470 3.000
TTO C13 AS C1 109.470 3.000
TTO C7 AS C1 109.470 3.000
TTO AS C13 C18 120.000 3.000
TTO AS C13 C14 120.000 3.000
TTO C18 C13 C14 120.000 3.000
TTO C13 C18 H18 120.000 3.000
TTO C13 C18 C17 120.000 3.000
TTO H18 C18 C17 120.000 3.000
TTO C18 C17 H17 120.000 3.000
TTO C18 C17 C16 120.000 3.000
TTO H17 C17 C16 120.000 3.000
TTO C17 C16 H16 120.000 3.000
TTO C17 C16 C15 120.000 3.000
TTO H16 C16 C15 120.000 3.000
TTO C16 C15 H15 120.000 3.000
TTO C16 C15 C14 120.000 3.000
TTO H15 C15 C14 120.000 3.000
TTO C15 C14 H14 120.000 3.000
TTO C15 C14 C13 120.000 3.000
TTO H14 C14 C13 120.000 3.000
TTO AS C7 C12 120.000 3.000
TTO AS C7 C8 120.000 3.000
TTO C12 C7 C8 120.000 3.000
TTO C7 C12 H12 120.000 3.000
TTO C7 C12 C11 120.000 3.000
TTO H12 C12 C11 120.000 3.000
TTO C12 C11 H11 120.000 3.000
TTO C12 C11 C10 120.000 3.000
TTO H11 C11 C10 120.000 3.000
TTO C11 C10 H10 120.000 3.000
TTO C11 C10 C9 120.000 3.000
TTO H10 C10 C9 120.000 3.000
TTO C10 C9 HC9 120.000 3.000
TTO C10 C9 C8 120.000 3.000
TTO HC9 C9 C8 120.000 3.000
TTO C9 C8 HC8 120.000 3.000
TTO C9 C8 C7 120.000 3.000
TTO HC8 C8 C7 120.000 3.000
TTO AS C1 C6 120.000 3.000
TTO AS C1 C2 120.000 3.000
TTO C6 C1 C2 120.000 3.000
TTO C1 C6 HC6 120.000 3.000
TTO C1 C6 C5 120.000 3.000
TTO HC6 C6 C5 120.000 3.000
TTO C6 C5 HC5 120.000 3.000
TTO C6 C5 C4 120.000 3.000
TTO HC5 C5 C4 120.000 3.000
TTO C5 C4 HC4 120.000 3.000
TTO C5 C4 C3 120.000 3.000
TTO HC4 C4 C3 120.000 3.000
TTO C4 C3 HC3 120.000 3.000
TTO C4 C3 C2 120.000 3.000
TTO HC3 C3 C2 120.000 3.000
TTO C3 C2 HC2 120.000 3.000
TTO C3 C2 C1 120.000 3.000
TTO HC2 C2 C1 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
TTO var_1 HO2 O2 C22 C23 -90.081 20.000 1
TTO CONST_1 O2 C22 C21 C20 180.000 0.000 0
TTO var_2 C22 C21 O1 HO1 -90.032 20.000 1
TTO CONST_2 C22 C21 C20 C19 0.000 0.000 0
TTO CONST_3 O2 C22 C23 C24 180.000 0.000 0
TTO CONST_4 C22 C23 C24 C19 0.000 0.000 0
TTO CONST_5 C23 C24 C19 AS 180.000 0.000 0
TTO CONST_6 C24 C19 C20 C21 0.000 0.000 0
TTO var_3 C24 C19 AS C1 -99.003 20.000 1
TTO var_4 C19 AS C13 C18 -38.870 20.000 1
TTO CONST_7 AS C13 C14 C15 180.000 0.000 0
TTO CONST_8 AS C13 C18 C17 180.000 0.000 0
TTO CONST_9 C13 C18 C17 C16 0.000 0.000 0
TTO CONST_10 C18 C17 C16 C15 0.000 0.000 0
TTO CONST_11 C17 C16 C15 C14 0.000 0.000 0
TTO CONST_12 C16 C15 C14 C13 0.000 0.000 0
TTO var_5 C19 AS C7 C12 176.874 20.000 1
TTO CONST_13 AS C7 C8 C9 180.000 0.000 0
TTO CONST_14 AS C7 C12 C11 180.000 0.000 0
TTO CONST_15 C7 C12 C11 C10 0.000 0.000 0
TTO CONST_16 C12 C11 C10 C9 0.000 0.000 0
TTO CONST_17 C11 C10 C9 C8 0.000 0.000 0
TTO CONST_18 C10 C9 C8 C7 0.000 0.000 0
TTO var_6 C19 AS C1 C6 -30.270 20.000 1
TTO CONST_19 AS C1 C2 C3 180.000 0.000 0
TTO CONST_20 AS C1 C6 C5 180.000 0.000 0
TTO CONST_21 C1 C6 C5 C4 0.000 0.000 0
TTO CONST_22 C6 C5 C4 C3 0.000 0.000 0
TTO CONST_23 C5 C4 C3 C2 0.000 0.000 0
TTO CONST_24 C4 C3 C2 C1 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
TTO chir_01 AS C19 C13 C7 both
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
TTO plan-1 C1 0.020
TTO plan-1 AS 0.020
TTO plan-1 C2 0.020
TTO plan-1 C6 0.020
TTO plan-1 C3 0.020
TTO plan-1 C4 0.020
TTO plan-1 C5 0.020
TTO plan-1 HC2 0.020
TTO plan-1 HC3 0.020
TTO plan-1 HC4 0.020
TTO plan-1 HC5 0.020
TTO plan-1 HC6 0.020
TTO plan-2 C7 0.020
TTO plan-2 AS 0.020
TTO plan-2 C8 0.020
TTO plan-2 C12 0.020
TTO plan-2 C9 0.020
TTO plan-2 C10 0.020
TTO plan-2 C11 0.020
TTO plan-2 HC8 0.020
TTO plan-2 HC9 0.020
TTO plan-2 H10 0.020
TTO plan-2 H11 0.020
TTO plan-2 H12 0.020
TTO plan-3 C13 0.020
TTO plan-3 AS 0.020
TTO plan-3 C14 0.020
TTO plan-3 C18 0.020
TTO plan-3 C15 0.020
TTO plan-3 C16 0.020
TTO plan-3 C17 0.020
TTO plan-3 H14 0.020
TTO plan-3 H15 0.020
TTO plan-3 H16 0.020
TTO plan-3 H17 0.020
TTO plan-3 H18 0.020
TTO plan-4 C19 0.020
TTO plan-4 AS 0.020
TTO plan-4 C20 0.020
TTO plan-4 C24 0.020
TTO plan-4 C21 0.020
TTO plan-4 C22 0.020
TTO plan-4 C23 0.020
TTO plan-4 H20 0.020
TTO plan-4 O1 0.020
TTO plan-4 O2 0.020
TTO plan-4 H23 0.020
TTO plan-4 H24 0.020
# ------------------------------------------------------
|
