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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
TTC TTC '"(S)-10-[(DIMETHYLAMINO)METHYL]-4-ET' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TTC
#
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
TTC O18 O O 0.000 0.000 0.000 0.000
TTC C14 C CR6 0.000 -0.924 -0.013 -0.799
TTC C15 C CR6 0.000 -0.653 0.116 -2.177
TTC C19 C CH2 0.000 0.783 0.246 -2.611
TTC H191 H H 0.000 1.302 -0.708 -2.494
TTC H192 H H 0.000 1.290 1.010 -2.019
TTC O22 O O2 -0.500 0.788 0.646 -4.059
TTC C20 C C 0.000 -0.014 0.122 -4.864
TTC O23 O O -0.500 0.378 -0.497 -5.878
TTC C21 C CT 0.000 -1.482 0.275 -4.542
TTC O24 O OH1 0.000 -2.231 -0.724 -5.238
TTC H241 H H 0.000 -2.097 -0.622 -6.190
TTC C25 C CH2 0.000 -1.957 1.662 -4.978
TTC H251 H H 0.000 -1.386 2.426 -4.445
TTC H252 H H 0.000 -3.018 1.773 -4.743
TTC C31 C CH3 0.000 -1.747 1.824 -6.484
TTC H313 H H 0.000 -0.718 1.716 -6.714
TTC H312 H H 0.000 -2.301 1.083 -7.003
TTC H311 H H 0.000 -2.076 2.785 -6.789
TTC N12 N NR56 0.000 -2.187 -0.150 -0.351
TTC C11 C CH2 0.000 -2.710 -0.304 1.011
TTC H111 H H 0.000 -2.458 0.562 1.626
TTC H112 H H 0.000 -2.318 -1.208 1.480
TTC C8 C CR56 0.000 -4.209 -0.412 0.883
TTC C7 C CR16 0.000 -5.204 -0.565 1.797
TTC H71 H H 0.000 -4.983 -0.634 2.854
TTC C6 C CR66 0.000 -6.532 -0.631 1.328
TTC C1 C CR6 0.000 -7.608 -0.787 2.214
TTC C27 C CH2 0.000 -7.363 -0.886 3.696
TTC H271 H H 0.000 -6.387 -1.343 3.873
TTC H272 H H 0.000 -8.140 -1.502 4.152
TTC N28 N NT 0.000 -7.390 0.457 4.288
TTC C30 C CH3 0.000 -6.234 1.181 3.745
TTC H303 H H 0.000 -5.343 0.673 4.008
TTC H302 H H 0.000 -6.313 1.233 2.690
TTC H301 H H 0.000 -6.211 2.162 4.145
TTC C29 C CH3 0.000 -7.145 0.290 5.727
TTC H293 H H 0.000 -7.902 -0.321 6.145
TTC H292 H H 0.000 -6.201 -0.167 5.873
TTC H291 H H 0.000 -7.156 1.238 6.199
TTC C2 C CR6 0.000 -8.882 -0.847 1.722
TTC O26 O OH1 0.000 -9.926 -0.995 2.579
TTC H261 H H 0.000 -10.242 -0.125 2.854
TTC C3 C CR16 0.000 -9.124 -0.755 0.347
TTC H31 H H 0.000 -10.141 -0.805 -0.019
TTC C4 C CR16 0.000 -8.101 -0.604 -0.535
TTC H41 H H 0.000 -8.306 -0.534 -1.597
TTC C5 C CR66 0.000 -6.775 -0.539 -0.066
TTC N10 N NRD6 0.000 -5.757 -0.390 -0.914
TTC C9 C CR56 0.000 -4.506 -0.325 -0.487
TTC C13 C CR56 0.000 -3.234 -0.161 -1.228
TTC C17 C CR16 0.000 -2.998 -0.030 -2.579
TTC H171 H H 0.000 -3.828 -0.039 -3.274
TTC C16 C CR6 0.000 -1.689 0.116 -3.058
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
TTC O18 n/a C14 START
TTC C14 O18 N12 .
TTC C15 C14 C19 .
TTC C19 C15 O22 .
TTC H191 C19 . .
TTC H192 C19 . .
TTC O22 C19 C20 .
TTC C20 O22 C21 .
TTC O23 C20 . .
TTC C21 C20 C25 .
TTC O24 C21 H241 .
TTC H241 O24 . .
TTC C25 C21 C31 .
TTC H251 C25 . .
TTC H252 C25 . .
TTC C31 C25 H311 .
TTC H313 C31 . .
TTC H312 C31 . .
TTC H311 C31 . .
TTC N12 C14 C11 .
TTC C11 N12 C8 .
TTC H111 C11 . .
TTC H112 C11 . .
TTC C8 C11 C7 .
TTC C7 C8 C6 .
TTC H71 C7 . .
TTC C6 C7 C1 .
TTC C1 C6 C2 .
TTC C27 C1 N28 .
TTC H271 C27 . .
TTC H272 C27 . .
TTC N28 C27 C29 .
TTC C30 N28 H301 .
TTC H303 C30 . .
TTC H302 C30 . .
TTC H301 C30 . .
TTC C29 N28 H291 .
TTC H293 C29 . .
TTC H292 C29 . .
TTC H291 C29 . .
TTC C2 C1 C3 .
TTC O26 C2 H261 .
TTC H261 O26 . .
TTC C3 C2 C4 .
TTC H31 C3 . .
TTC C4 C3 C5 .
TTC H41 C4 . .
TTC C5 C4 N10 .
TTC N10 C5 C9 .
TTC C9 N10 C13 .
TTC C13 C9 C17 .
TTC C17 C13 C16 .
TTC H171 C17 . .
TTC C16 C17 . END
TTC C21 C16 . ADD
TTC C16 C15 . ADD
TTC C13 N12 . ADD
TTC C9 C8 . ADD
TTC 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
TTC C31 C25 single 1.513 0.020
TTC C25 C21 single 1.524 0.020
TTC H251 C25 single 1.092 0.020
TTC H252 C25 single 1.092 0.020
TTC H311 C31 single 1.059 0.020
TTC H312 C31 single 1.059 0.020
TTC H313 C31 single 1.059 0.020
TTC O24 C21 single 1.432 0.020
TTC C21 C16 single 1.500 0.020
TTC C21 C20 single 1.507 0.020
TTC H241 O24 single 0.967 0.020
TTC C16 C15 double 1.487 0.020
TTC C16 C17 single 1.390 0.020
TTC O23 C20 deloc 1.220 0.020
TTC C20 O22 deloc 1.454 0.020
TTC C15 C14 single 1.487 0.020
TTC C19 C15 single 1.511 0.020
TTC C17 C13 double 1.390 0.020
TTC H171 C17 single 1.083 0.020
TTC O22 C19 single 1.426 0.020
TTC C14 O18 double 1.250 0.020
TTC N12 C14 single 1.337 0.020
TTC H191 C19 single 1.092 0.020
TTC H192 C19 single 1.092 0.020
TTC C13 N12 single 1.337 0.020
TTC C13 C9 single 1.490 0.020
TTC C11 N12 single 1.462 0.020
TTC C9 C8 double 1.490 0.020
TTC C9 N10 single 1.355 0.020
TTC C8 C11 single 1.457 0.020
TTC H111 C11 single 1.092 0.020
TTC H112 C11 single 1.092 0.020
TTC C7 C8 single 1.390 0.020
TTC N10 C5 double 1.350 0.020
TTC C6 C7 double 1.390 0.020
TTC H71 C7 single 1.083 0.020
TTC C5 C6 single 1.490 0.020
TTC C5 C4 single 1.390 0.020
TTC C1 C6 single 1.490 0.020
TTC C4 C3 double 1.390 0.020
TTC H41 C4 single 1.083 0.020
TTC C2 C1 double 1.487 0.020
TTC C27 C1 single 1.511 0.020
TTC C3 C2 single 1.390 0.020
TTC H31 C3 single 1.083 0.020
TTC O26 C2 single 1.362 0.020
TTC N28 C27 single 1.469 0.020
TTC H271 C27 single 1.092 0.020
TTC H272 C27 single 1.092 0.020
TTC C29 N28 single 1.469 0.020
TTC C30 N28 single 1.469 0.020
TTC H291 C29 single 1.059 0.020
TTC H292 C29 single 1.059 0.020
TTC H293 C29 single 1.059 0.020
TTC H301 C30 single 1.059 0.020
TTC H302 C30 single 1.059 0.020
TTC H303 C30 single 1.059 0.020
TTC H261 O26 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
TTC O18 C14 C15 120.000 3.000
TTC O18 C14 N12 120.000 3.000
TTC C15 C14 N12 120.000 3.000
TTC C14 C15 C19 120.000 3.000
TTC C14 C15 C16 120.000 3.000
TTC C19 C15 C16 120.000 3.000
TTC C15 C19 H191 109.470 3.000
TTC C15 C19 H192 109.470 3.000
TTC C15 C19 O22 109.470 3.000
TTC H191 C19 H192 107.900 3.000
TTC H191 C19 O22 109.470 3.000
TTC H192 C19 O22 109.470 3.000
TTC C19 O22 C20 120.000 3.000
TTC O22 C20 O23 119.000 3.000
TTC O22 C20 C21 120.000 3.000
TTC O23 C20 C21 120.500 3.000
TTC C20 C21 O24 109.470 3.000
TTC C20 C21 C25 109.470 3.000
TTC C20 C21 C16 109.500 3.000
TTC O24 C21 C25 109.470 3.000
TTC O24 C21 C16 109.500 3.000
TTC C25 C21 C16 109.500 3.000
TTC C21 O24 H241 109.470 3.000
TTC C21 C25 H251 109.470 3.000
TTC C21 C25 H252 109.470 3.000
TTC C21 C25 C31 111.000 3.000
TTC H251 C25 H252 107.900 3.000
TTC H251 C25 C31 109.470 3.000
TTC H252 C25 C31 109.470 3.000
TTC C25 C31 H313 109.470 3.000
TTC C25 C31 H312 109.470 3.000
TTC C25 C31 H311 109.470 3.000
TTC H313 C31 H312 109.470 3.000
TTC H313 C31 H311 109.470 3.000
TTC H312 C31 H311 109.470 3.000
TTC C14 N12 C11 120.000 3.000
TTC C14 N12 C13 120.000 3.000
TTC C11 N12 C13 120.000 3.000
TTC N12 C11 H111 109.500 3.000
TTC N12 C11 H112 109.500 3.000
TTC N12 C11 C8 109.500 3.000
TTC H111 C11 H112 107.900 3.000
TTC H111 C11 C8 109.500 3.000
TTC H112 C11 C8 109.500 3.000
TTC C11 C8 C7 120.000 3.000
TTC C11 C8 C9 120.000 3.000
TTC C7 C8 C9 120.000 3.000
TTC C8 C7 H71 120.000 3.000
TTC C8 C7 C6 120.000 3.000
TTC H71 C7 C6 120.000 3.000
TTC C7 C6 C1 120.000 3.000
TTC C7 C6 C5 120.000 3.000
TTC C1 C6 C5 120.000 3.000
TTC C6 C1 C27 120.000 3.000
TTC C6 C1 C2 120.000 3.000
TTC C27 C1 C2 120.000 3.000
TTC C1 C27 H271 109.470 3.000
TTC C1 C27 H272 109.470 3.000
TTC C1 C27 N28 109.500 3.000
TTC H271 C27 H272 107.900 3.000
TTC H271 C27 N28 109.470 3.000
TTC H272 C27 N28 109.470 3.000
TTC C27 N28 C30 109.470 3.000
TTC C27 N28 C29 109.470 3.000
TTC C30 N28 C29 109.470 3.000
TTC N28 C30 H303 109.470 3.000
TTC N28 C30 H302 109.470 3.000
TTC N28 C30 H301 109.470 3.000
TTC H303 C30 H302 109.470 3.000
TTC H303 C30 H301 109.470 3.000
TTC H302 C30 H301 109.470 3.000
TTC N28 C29 H293 109.470 3.000
TTC N28 C29 H292 109.470 3.000
TTC N28 C29 H291 109.470 3.000
TTC H293 C29 H292 109.470 3.000
TTC H293 C29 H291 109.470 3.000
TTC H292 C29 H291 109.470 3.000
TTC C1 C2 O26 120.000 3.000
TTC C1 C2 C3 120.000 3.000
TTC O26 C2 C3 120.000 3.000
TTC C2 O26 H261 109.470 3.000
TTC C2 C3 H31 120.000 3.000
TTC C2 C3 C4 120.000 3.000
TTC H31 C3 C4 120.000 3.000
TTC C3 C4 H41 120.000 3.000
TTC C3 C4 C5 120.000 3.000
TTC H41 C4 C5 120.000 3.000
TTC C4 C5 N10 120.000 3.000
TTC C4 C5 C6 120.000 3.000
TTC N10 C5 C6 120.000 3.000
TTC C5 N10 C9 120.000 3.000
TTC N10 C9 C13 120.000 3.000
TTC N10 C9 C8 120.000 3.000
TTC C13 C9 C8 120.000 3.000
TTC C9 C13 C17 120.000 3.000
TTC C9 C13 N12 120.000 3.000
TTC C17 C13 N12 120.000 3.000
TTC C13 C17 H171 120.000 3.000
TTC C13 C17 C16 120.000 3.000
TTC H171 C17 C16 120.000 3.000
TTC C17 C16 C21 120.000 3.000
TTC C17 C16 C15 120.000 3.000
TTC C21 C16 C15 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
TTC CONST_1 O18 C14 C15 C19 0.000 0.000 0
TTC var_1 C14 C15 C19 O22 180.000 20.000 2
TTC var_2 C15 C19 O22 C20 -30.000 20.000 1
TTC var_3 C19 O22 C20 C21 60.000 20.000 1
TTC var_4 O22 C20 C21 C25 90.000 20.000 1
TTC var_5 C20 C21 C16 C17 180.000 20.000 1
TTC var_6 C20 C21 O24 H241 -59.955 20.000 1
TTC var_7 C20 C21 C25 C31 60.066 20.000 1
TTC var_8 C21 C25 C31 H311 -179.986 20.000 3
TTC CONST_2 O18 C14 N12 C11 0.000 0.000 0
TTC CONST_3 C14 N12 C11 C8 180.000 0.000 0
TTC CONST_4 N12 C11 C8 C7 180.000 0.000 0
TTC CONST_5 C11 C8 C7 C6 180.000 0.000 0
TTC CONST_6 C8 C7 C6 C1 180.000 0.000 0
TTC CONST_7 C7 C6 C1 C2 180.000 0.000 0
TTC var_9 C6 C1 C27 N28 89.978 20.000 2
TTC var_10 C1 C27 N28 C29 -179.970 20.000 1
TTC var_11 C27 N28 C30 H301 179.965 20.000 1
TTC var_12 C27 N28 C29 H291 -179.993 20.000 1
TTC CONST_8 C6 C1 C2 C3 0.000 0.000 0
TTC var_13 C1 C2 O26 H261 89.924 20.000 1
TTC CONST_9 C1 C2 C3 C4 0.000 0.000 0
TTC CONST_10 C2 C3 C4 C5 0.000 0.000 0
TTC CONST_11 C3 C4 C5 N10 180.000 0.000 0
TTC CONST_12 C4 C5 C6 C7 180.000 0.000 0
TTC CONST_13 C4 C5 N10 C9 180.000 0.000 0
TTC CONST_14 C5 N10 C9 C13 180.000 0.000 0
TTC CONST_15 N10 C9 C8 C11 180.000 0.000 0
TTC CONST_16 N10 C9 C13 C17 0.000 0.000 0
TTC CONST_17 C9 C13 N12 C14 180.000 0.000 0
TTC CONST_18 C9 C13 C17 C16 180.000 0.000 0
TTC CONST_19 C13 C17 C16 C21 180.000 0.000 0
TTC CONST_20 C17 C16 C15 C14 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
TTC chir_01 C21 C25 O24 C16 positiv
TTC 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
TTC plan-1 C16 0.020
TTC plan-1 C21 0.020
TTC plan-1 C15 0.020
TTC plan-1 C17 0.020
TTC plan-1 C14 0.020
TTC plan-1 C19 0.020
TTC plan-1 C13 0.020
TTC plan-1 H171 0.020
TTC plan-1 O18 0.020
TTC plan-1 N12 0.020
TTC plan-1 C9 0.020
TTC plan-1 C11 0.020
TTC plan-1 C8 0.020
TTC plan-1 N10 0.020
TTC plan-1 C7 0.020
TTC plan-1 C5 0.020
TTC plan-1 C6 0.020
TTC plan-1 H71 0.020
TTC plan-1 C4 0.020
TTC plan-1 C1 0.020
TTC plan-1 C3 0.020
TTC plan-1 C2 0.020
TTC plan-1 H41 0.020
TTC plan-1 C27 0.020
TTC plan-1 H31 0.020
TTC plan-1 O26 0.020
TTC plan-2 C20 0.020
TTC plan-2 C21 0.020
TTC plan-2 O23 0.020
TTC plan-2 O22 0.020
# ------------------------------------------------------
|
