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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
TTG TTG '"2-(1-DIMETHYLAMINOMETHYL-2-HYDROXY-' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTG
#
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
TTG O18 O O 0.000 0.000 0.000 0.000
TTG C14 C CR6 0.000 -1.134 -0.013 -0.451
TTG C15 C CR6 0.000 -1.333 0.057 -1.840
TTG C19 C CH2 0.000 -0.153 0.149 -2.772
TTG H191 H H 0.000 0.767 -0.036 -2.213
TTG H192 H H 0.000 -0.115 1.147 -3.213
TTG O19 O OH1 0.000 -0.286 -0.827 -3.807
TTG H19O H H 0.000 0.479 -0.778 -4.396
TTG N12 N NR56 0.000 -2.188 -0.094 0.387
TTG C11 C CH2 0.000 -2.240 -0.178 1.851
TTG H111 H H 0.000 -1.789 0.705 2.308
TTG H112 H H 0.000 -1.729 -1.073 2.209
TTG C8 C CR56 0.000 -3.699 -0.248 2.223
TTG C7 C CR16 0.000 -4.344 -0.336 3.417
TTG H71 H H 0.000 -3.790 -0.370 4.348
TTG C6 C CR66 0.000 -5.751 -0.383 3.411
TTG C1 C CR6 0.000 -6.482 -0.475 4.604
TTG C27 C CH2 0.000 -5.767 -0.525 5.929
TTG H271 H H 0.000 -4.793 -1.002 5.799
TTG H272 H H 0.000 -6.361 -1.102 6.641
TTG N28 N NT 0.000 -5.581 0.840 6.437
TTG C30 C CH3 0.000 -4.657 1.512 5.514
TTG H303 H H 0.000 -3.736 0.989 5.494
TTG H302 H H 0.000 -5.076 1.526 4.542
TTG H301 H H 0.000 -4.492 2.505 5.841
TTG C29 C CH3 0.000 -4.881 0.721 7.724
TTG H293 H H 0.000 -5.468 0.147 8.393
TTG H292 H H 0.000 -3.947 0.244 7.575
TTG H291 H H 0.000 -4.724 1.686 8.130
TTG C2 C CR6 0.000 -7.847 -0.519 4.559
TTG O26 O OH1 0.000 -8.555 -0.607 5.715
TTG H261 H H 0.000 -8.754 0.282 6.039
TTG C3 C CR16 0.000 -8.524 -0.473 3.335
TTG H31 H H 0.000 -9.606 -0.510 3.323
TTG C4 C CR16 0.000 -7.844 -0.384 2.162
TTG H41 H H 0.000 -8.384 -0.349 1.224
TTG C5 C CR66 0.000 -6.437 -0.337 2.169
TTG N10 N NRD6 0.000 -5.750 -0.249 1.029
TTG C9 C CR56 0.000 -4.426 -0.204 1.022
TTG C13 C CR56 0.000 -3.464 -0.110 -0.099
TTG C17 C CR16 0.000 -3.684 -0.036 -1.459
TTG H171 H H 0.000 -4.697 -0.039 -1.844
TTG C16 C CR6 0.000 -2.602 0.043 -2.340
TTG C21 C CT 0.000 -2.836 0.118 -3.826
TTG O24 O OH1 0.000 -2.717 -1.188 -4.394
TTG H241 H H 0.000 -3.306 -1.796 -3.927
TTG C20 C C 0.000 -1.811 1.030 -4.450
TTG O22 O OC -0.500 -1.763 2.235 -4.119
TTG O23 O OC -0.500 -1.009 0.582 -5.298
TTG C25 C CH2 0.000 -4.238 0.665 -4.096
TTG H251 H H 0.000 -4.328 1.663 -3.661
TTG H252 H H 0.000 -4.979 0.003 -3.643
TTG C31 C CH3 0.000 -4.475 0.742 -5.605
TTG H313 H H 0.000 -3.756 1.383 -6.048
TTG H312 H H 0.000 -4.388 -0.226 -6.030
TTG H311 H H 0.000 -5.447 1.121 -5.795
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
TTG O18 n/a C14 START
TTG C14 O18 N12 .
TTG C15 C14 C19 .
TTG C19 C15 O19 .
TTG H191 C19 . .
TTG H192 C19 . .
TTG O19 C19 H19O .
TTG H19O O19 . .
TTG N12 C14 C11 .
TTG C11 N12 C8 .
TTG H111 C11 . .
TTG H112 C11 . .
TTG C8 C11 C7 .
TTG C7 C8 C6 .
TTG H71 C7 . .
TTG C6 C7 C1 .
TTG C1 C6 C2 .
TTG C27 C1 N28 .
TTG H271 C27 . .
TTG H272 C27 . .
TTG N28 C27 C29 .
TTG C30 N28 H301 .
TTG H303 C30 . .
TTG H302 C30 . .
TTG H301 C30 . .
TTG C29 N28 H291 .
TTG H293 C29 . .
TTG H292 C29 . .
TTG H291 C29 . .
TTG C2 C1 C3 .
TTG O26 C2 H261 .
TTG H261 O26 . .
TTG C3 C2 C4 .
TTG H31 C3 . .
TTG C4 C3 C5 .
TTG H41 C4 . .
TTG C5 C4 N10 .
TTG N10 C5 C9 .
TTG C9 N10 C13 .
TTG C13 C9 C17 .
TTG C17 C13 C16 .
TTG H171 C17 . .
TTG C16 C17 C21 .
TTG C21 C16 C25 .
TTG O24 C21 H241 .
TTG H241 O24 . .
TTG C20 C21 O23 .
TTG O22 C20 . .
TTG O23 C20 . .
TTG C25 C21 C31 .
TTG H251 C25 . .
TTG H252 C25 . .
TTG C31 C25 H311 .
TTG H313 C31 . .
TTG H312 C31 . .
TTG H311 C31 . END
TTG C16 C15 . ADD
TTG C13 N12 . ADD
TTG C9 C8 . ADD
TTG C5 C6 . 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
TTG C31 C25 single 1.513 0.020
TTG C25 C21 single 1.524 0.020
TTG H251 C25 single 1.092 0.020
TTG H252 C25 single 1.092 0.020
TTG H311 C31 single 1.059 0.020
TTG H312 C31 single 1.059 0.020
TTG H313 C31 single 1.059 0.020
TTG O24 C21 single 1.432 0.020
TTG C21 C16 single 1.500 0.020
TTG C20 C21 single 1.507 0.020
TTG H241 O24 single 0.967 0.020
TTG C16 C15 double 1.487 0.020
TTG C16 C17 single 1.390 0.020
TTG O23 C20 deloc 1.250 0.020
TTG O22 C20 deloc 1.250 0.020
TTG C15 C14 single 1.487 0.020
TTG C19 C15 single 1.511 0.020
TTG C17 C13 double 1.390 0.020
TTG H171 C17 single 1.083 0.020
TTG C14 O18 double 1.250 0.020
TTG N12 C14 single 1.337 0.020
TTG O19 C19 single 1.432 0.020
TTG H191 C19 single 1.092 0.020
TTG H192 C19 single 1.092 0.020
TTG C13 N12 single 1.337 0.020
TTG C13 C9 single 1.490 0.020
TTG C11 N12 single 1.462 0.020
TTG C9 C8 double 1.490 0.020
TTG C9 N10 single 1.355 0.020
TTG C8 C11 single 1.457 0.020
TTG H111 C11 single 1.092 0.020
TTG H112 C11 single 1.092 0.020
TTG C7 C8 single 1.390 0.020
TTG N10 C5 double 1.350 0.020
TTG C6 C7 double 1.390 0.020
TTG H71 C7 single 1.083 0.020
TTG C5 C6 single 1.490 0.020
TTG C5 C4 single 1.390 0.020
TTG C1 C6 single 1.490 0.020
TTG C4 C3 double 1.390 0.020
TTG H41 C4 single 1.083 0.020
TTG C2 C1 double 1.487 0.020
TTG C27 C1 single 1.511 0.020
TTG C3 C2 single 1.390 0.020
TTG H31 C3 single 1.083 0.020
TTG O26 C2 single 1.362 0.020
TTG N28 C27 single 1.469 0.020
TTG H271 C27 single 1.092 0.020
TTG H272 C27 single 1.092 0.020
TTG C29 N28 single 1.469 0.020
TTG C30 N28 single 1.469 0.020
TTG H291 C29 single 1.059 0.020
TTG H292 C29 single 1.059 0.020
TTG H293 C29 single 1.059 0.020
TTG H301 C30 single 1.059 0.020
TTG H302 C30 single 1.059 0.020
TTG H303 C30 single 1.059 0.020
TTG H261 O26 single 0.967 0.020
TTG H19O O19 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
TTG O18 C14 C15 120.000 3.000
TTG O18 C14 N12 120.000 3.000
TTG C15 C14 N12 120.000 3.000
TTG C14 C15 C19 120.000 3.000
TTG C14 C15 C16 120.000 3.000
TTG C19 C15 C16 120.000 3.000
TTG C15 C19 H191 109.470 3.000
TTG C15 C19 H192 109.470 3.000
TTG C15 C19 O19 109.500 3.000
TTG H191 C19 H192 107.900 3.000
TTG H191 C19 O19 109.470 3.000
TTG H192 C19 O19 109.470 3.000
TTG C19 O19 H19O 109.470 3.000
TTG C14 N12 C11 120.000 3.000
TTG C14 N12 C13 120.000 3.000
TTG C11 N12 C13 120.000 3.000
TTG N12 C11 H111 109.500 3.000
TTG N12 C11 H112 109.500 3.000
TTG N12 C11 C8 109.500 3.000
TTG H111 C11 H112 107.900 3.000
TTG H111 C11 C8 109.500 3.000
TTG H112 C11 C8 109.500 3.000
TTG C11 C8 C7 120.000 3.000
TTG C11 C8 C9 120.000 3.000
TTG C7 C8 C9 120.000 3.000
TTG C8 C7 H71 120.000 3.000
TTG C8 C7 C6 120.000 3.000
TTG H71 C7 C6 120.000 3.000
TTG C7 C6 C1 120.000 3.000
TTG C7 C6 C5 120.000 3.000
TTG C1 C6 C5 120.000 3.000
TTG C6 C1 C27 120.000 3.000
TTG C6 C1 C2 120.000 3.000
TTG C27 C1 C2 120.000 3.000
TTG C1 C27 H271 109.470 3.000
TTG C1 C27 H272 109.470 3.000
TTG C1 C27 N28 109.500 3.000
TTG H271 C27 H272 107.900 3.000
TTG H271 C27 N28 109.470 3.000
TTG H272 C27 N28 109.470 3.000
TTG C27 N28 C30 109.470 3.000
TTG C27 N28 C29 109.470 3.000
TTG C30 N28 C29 109.470 3.000
TTG N28 C30 H303 109.470 3.000
TTG N28 C30 H302 109.470 3.000
TTG N28 C30 H301 109.470 3.000
TTG H303 C30 H302 109.470 3.000
TTG H303 C30 H301 109.470 3.000
TTG H302 C30 H301 109.470 3.000
TTG N28 C29 H293 109.470 3.000
TTG N28 C29 H292 109.470 3.000
TTG N28 C29 H291 109.470 3.000
TTG H293 C29 H292 109.470 3.000
TTG H293 C29 H291 109.470 3.000
TTG H292 C29 H291 109.470 3.000
TTG C1 C2 O26 120.000 3.000
TTG C1 C2 C3 120.000 3.000
TTG O26 C2 C3 120.000 3.000
TTG C2 O26 H261 109.470 3.000
TTG C2 C3 H31 120.000 3.000
TTG C2 C3 C4 120.000 3.000
TTG H31 C3 C4 120.000 3.000
TTG C3 C4 H41 120.000 3.000
TTG C3 C4 C5 120.000 3.000
TTG H41 C4 C5 120.000 3.000
TTG C4 C5 N10 120.000 3.000
TTG C4 C5 C6 120.000 3.000
TTG N10 C5 C6 120.000 3.000
TTG C5 N10 C9 120.000 3.000
TTG N10 C9 C13 120.000 3.000
TTG N10 C9 C8 120.000 3.000
TTG C13 C9 C8 120.000 3.000
TTG C9 C13 C17 120.000 3.000
TTG C9 C13 N12 120.000 3.000
TTG C17 C13 N12 120.000 3.000
TTG C13 C17 H171 120.000 3.000
TTG C13 C17 C16 120.000 3.000
TTG H171 C17 C16 120.000 3.000
TTG C17 C16 C21 120.000 3.000
TTG C17 C16 C15 120.000 3.000
TTG C21 C16 C15 120.000 3.000
TTG C16 C21 O24 109.500 3.000
TTG C16 C21 C20 109.500 3.000
TTG C16 C21 C25 109.500 3.000
TTG O24 C21 C20 109.470 3.000
TTG O24 C21 C25 109.470 3.000
TTG C20 C21 C25 109.470 3.000
TTG C21 O24 H241 109.470 3.000
TTG C21 C20 O22 118.500 3.000
TTG C21 C20 O23 118.500 3.000
TTG O22 C20 O23 123.000 3.000
TTG C21 C25 H251 109.470 3.000
TTG C21 C25 H252 109.470 3.000
TTG C21 C25 C31 111.000 3.000
TTG H251 C25 H252 107.900 3.000
TTG H251 C25 C31 109.470 3.000
TTG H252 C25 C31 109.470 3.000
TTG C25 C31 H313 109.470 3.000
TTG C25 C31 H312 109.470 3.000
TTG C25 C31 H311 109.470 3.000
TTG H313 C31 H312 109.470 3.000
TTG H313 C31 H311 109.470 3.000
TTG H312 C31 H311 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
TTG CONST_1 O18 C14 C15 C19 0.000 0.000 0
TTG var_1 C14 C15 C19 O19 130.408 20.000 2
TTG var_2 C15 C19 O19 H19O -179.001 20.000 1
TTG CONST_2 O18 C14 N12 C11 0.000 0.000 0
TTG CONST_3 C14 N12 C11 C8 180.000 0.000 0
TTG CONST_4 N12 C11 C8 C7 180.000 0.000 0
TTG CONST_5 C11 C8 C7 C6 180.000 0.000 0
TTG CONST_6 C8 C7 C6 C1 180.000 0.000 0
TTG CONST_7 C7 C6 C1 C2 180.000 0.000 0
TTG var_3 C6 C1 C27 N28 90.001 20.000 2
TTG var_4 C1 C27 N28 C29 -179.967 20.000 1
TTG var_5 C27 N28 C30 H301 -179.992 20.000 1
TTG var_6 C27 N28 C29 H291 179.992 20.000 1
TTG CONST_8 C6 C1 C2 C3 0.000 0.000 0
TTG var_7 C1 C2 O26 H261 89.985 20.000 1
TTG CONST_9 C1 C2 C3 C4 0.000 0.000 0
TTG CONST_10 C2 C3 C4 C5 0.000 0.000 0
TTG CONST_11 C3 C4 C5 N10 180.000 0.000 0
TTG CONST_12 C4 C5 C6 C7 180.000 0.000 0
TTG CONST_13 C4 C5 N10 C9 180.000 0.000 0
TTG CONST_14 C5 N10 C9 C13 180.000 0.000 0
TTG CONST_15 N10 C9 C8 C11 180.000 0.000 0
TTG CONST_16 N10 C9 C13 C17 0.000 0.000 0
TTG CONST_17 C9 C13 N12 C14 180.000 0.000 0
TTG CONST_18 C9 C13 C17 C16 180.000 0.000 0
TTG CONST_19 C13 C17 C16 C21 180.000 0.000 0
TTG CONST_20 C17 C16 C15 C14 0.000 0.000 0
TTG var_8 C17 C16 C21 C25 23.328 20.000 1
TTG var_9 C16 C21 O24 H241 53.874 20.000 1
TTG var_10 C16 C21 C20 O23 118.182 20.000 1
TTG var_11 C16 C21 C25 C31 179.986 20.000 1
TTG var_12 C21 C25 C31 H311 -179.977 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
TTG chir_01 C21 C25 O24 C16 positiv
TTG chir_02 N28 C27 C29 C30 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
TTG plan-1 C16 0.020
TTG plan-1 C21 0.020
TTG plan-1 C15 0.020
TTG plan-1 C17 0.020
TTG plan-1 C14 0.020
TTG plan-1 C19 0.020
TTG plan-1 C13 0.020
TTG plan-1 H171 0.020
TTG plan-1 O18 0.020
TTG plan-1 N12 0.020
TTG plan-1 C9 0.020
TTG plan-1 C11 0.020
TTG plan-1 C8 0.020
TTG plan-1 N10 0.020
TTG plan-1 C7 0.020
TTG plan-1 C5 0.020
TTG plan-1 C6 0.020
TTG plan-1 H71 0.020
TTG plan-1 C4 0.020
TTG plan-1 C1 0.020
TTG plan-1 C3 0.020
TTG plan-1 C2 0.020
TTG plan-1 H41 0.020
TTG plan-1 C27 0.020
TTG plan-1 H31 0.020
TTG plan-1 O26 0.020
TTG plan-2 C20 0.020
TTG plan-2 C21 0.020
TTG plan-2 O23 0.020
TTG plan-2 O22 0.020
# ------------------------------------------------------
|
