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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
DXT DXT '(4S,4AR,5S,5AR,6R,12AS)-4-(DIMETHYLA' non-polymer 56 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DXT
#
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
DXT O11 O O 0.000 0.000 0.000 0.000
DXT C11 C C 0.000 -0.685 0.809 0.614
DXT C6B C CR6 0.000 -2.156 0.839 0.446
DXT C10 C CR6 0.000 -2.732 -0.069 -0.457
DXT O10 O OH1 0.000 -1.998 -0.942 -1.206
DXT H10 H H 0.000 -1.456 -1.492 -0.623
DXT C9 C CR16 0.000 -4.113 -0.113 -0.624
DXT H9 H H 0.000 -4.554 -0.808 -1.327
DXT C8 C CR16 0.000 -4.922 0.739 0.115
DXT H8 H H 0.000 -5.998 0.702 -0.004
DXT C7 C CR16 0.000 -4.351 1.645 1.014
DXT H7 H H 0.000 -4.996 2.296 1.590
DXT C6A C CR6 0.000 -2.958 1.730 1.187
DXT C6 C CH1 0.000 -2.318 2.706 2.181
DXT H6 H H 0.000 -2.199 2.166 3.130
DXT C61 C CH3 0.000 -3.200 3.933 2.470
DXT H613 H H 0.000 -3.465 4.404 1.559
DXT H612 H H 0.000 -4.081 3.627 2.975
DXT H611 H H 0.000 -2.668 4.619 3.078
DXT C5B C C 0.000 -0.092 1.815 1.541
DXT C5A C CH1 0.000 -0.882 3.096 1.693
DXT H5A H H 0.000 -0.986 3.535 0.691
DXT C5 C CH1 0.000 -0.188 4.157 2.591
DXT H5 H H 0.000 -0.613 4.106 3.603
DXT O5 O OH1 0.000 -0.430 5.460 2.042
DXT HO5 H H 0.000 0.205 5.635 1.334
DXT C12 C C 0.000 1.072 1.557 2.169
DXT O12 O OH1 0.000 1.765 0.363 2.064
DXT H12 H H 0.000 1.564 -0.067 1.217
DXT C4B C CT 0.000 1.746 2.570 3.062
DXT C1 C C 0.000 1.416 2.285 4.531
DXT O1 O O 0.000 1.112 1.159 4.926
DXT O13 O OH1 0.000 3.163 2.436 2.955
DXT H13 H H 0.000 3.480 1.825 3.634
DXT C4A C CH1 0.000 1.352 4.005 2.675
DXT H4A H H 0.000 1.761 4.204 1.675
DXT C4 C CH1 0.000 1.973 5.046 3.654
DXT H4 H H 0.000 1.438 5.995 3.509
DXT N4 N NT 0.000 3.394 5.291 3.366
DXT C42 C CH3 0.000 3.571 5.618 1.955
DXT H423 H H 0.000 2.990 4.957 1.366
DXT H422 H H 0.000 3.258 6.614 1.783
DXT H421 H H 0.000 4.592 5.518 1.697
DXT C41 C CH3 0.000 3.899 6.367 4.214
DXT H413 H H 0.000 4.940 6.478 4.059
DXT H412 H H 0.000 3.406 7.270 3.967
DXT H411 H H 0.000 3.716 6.129 5.229
DXT C3 C C 0.000 1.812 4.649 5.105
DXT O3 O OH1 0.000 1.940 5.692 6.010
DXT HO3 H H 0.000 1.195 5.689 6.634
DXT C2 C C 0.000 1.532 3.401 5.522
DXT C21 C C 0.000 1.357 3.152 6.961
DXT O21 O O 0.000 2.304 2.843 7.677
DXT N21 N NH2 0.000 0.060 3.301 7.383
DXT H212 H H 0.000 -0.674 3.560 6.726
DXT H211 H H 0.000 -0.190 3.155 8.358
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
DXT O11 n/a C11 START
DXT C11 O11 C5B .
DXT C6B C11 C6A .
DXT C10 C6B C9 .
DXT O10 C10 H10 .
DXT H10 O10 . .
DXT C9 C10 C8 .
DXT H9 C9 . .
DXT C8 C9 C7 .
DXT H8 C8 . .
DXT C7 C8 H7 .
DXT H7 C7 . .
DXT C6A C6B C6 .
DXT C6 C6A C61 .
DXT H6 C6 . .
DXT C61 C6 H611 .
DXT H613 C61 . .
DXT H612 C61 . .
DXT H611 C61 . .
DXT C5B C11 C12 .
DXT C5A C5B C5 .
DXT H5A C5A . .
DXT C5 C5A O5 .
DXT H5 C5 . .
DXT O5 C5 HO5 .
DXT HO5 O5 . .
DXT C12 C5B C4B .
DXT O12 C12 H12 .
DXT H12 O12 . .
DXT C4B C12 C4A .
DXT C1 C4B O1 .
DXT O1 C1 . .
DXT O13 C4B H13 .
DXT H13 O13 . .
DXT C4A C4B C4 .
DXT H4A C4A . .
DXT C4 C4A C3 .
DXT H4 C4 . .
DXT N4 C4 C41 .
DXT C42 N4 H421 .
DXT H423 C42 . .
DXT H422 C42 . .
DXT H421 C42 . .
DXT C41 N4 H411 .
DXT H413 C41 . .
DXT H412 C41 . .
DXT H411 C41 . .
DXT C3 C4 C2 .
DXT O3 C3 HO3 .
DXT HO3 O3 . .
DXT C2 C3 C21 .
DXT C21 C2 N21 .
DXT O21 C21 . .
DXT N21 C21 H211 .
DXT H212 N21 . .
DXT H211 N21 . END
DXT C1 C2 . ADD
DXT C4A C5 . ADD
DXT C5A C6 . ADD
DXT C6A C7 . 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
DXT C1 C4B single 1.507 0.020
DXT O1 C1 double 1.220 0.020
DXT C1 C2 single 1.460 0.020
DXT C21 C2 single 1.460 0.020
DXT C2 C3 double 1.330 0.020
DXT O21 C21 double 1.220 0.020
DXT N21 C21 single 1.332 0.020
DXT H211 N21 single 1.010 0.020
DXT H212 N21 single 1.010 0.020
DXT O3 C3 single 1.330 0.020
DXT C3 C4 single 1.500 0.020
DXT HO3 O3 single 0.967 0.020
DXT H4 C4 single 1.099 0.020
DXT N4 C4 single 1.469 0.020
DXT C4 C4A single 1.524 0.020
DXT C41 N4 single 1.469 0.020
DXT C42 N4 single 1.469 0.020
DXT H411 C41 single 1.059 0.020
DXT H412 C41 single 1.059 0.020
DXT H413 C41 single 1.059 0.020
DXT H421 C42 single 1.059 0.020
DXT H422 C42 single 1.059 0.020
DXT H423 C42 single 1.059 0.020
DXT C4A C4B single 1.524 0.020
DXT H4A C4A single 1.099 0.020
DXT C4A C5 single 1.524 0.020
DXT H5 C5 single 1.099 0.020
DXT O5 C5 single 1.432 0.020
DXT C5 C5A single 1.524 0.020
DXT HO5 O5 single 0.967 0.020
DXT C5A C5B single 1.500 0.020
DXT H5A C5A single 1.099 0.020
DXT C5A C6 single 1.524 0.020
DXT H6 C6 single 1.099 0.020
DXT C6 C6A single 1.480 0.020
DXT C61 C6 single 1.524 0.020
DXT H611 C61 single 1.059 0.020
DXT H612 C61 single 1.059 0.020
DXT H613 C61 single 1.059 0.020
DXT C6A C6B single 1.487 0.020
DXT C6A C7 double 1.390 0.020
DXT H7 C7 single 1.083 0.020
DXT C7 C8 single 1.390 0.020
DXT H8 C8 single 1.083 0.020
DXT C8 C9 double 1.390 0.020
DXT C9 C10 single 1.390 0.020
DXT H9 C9 single 1.083 0.020
DXT O10 C10 single 1.362 0.020
DXT C10 C6B double 1.487 0.020
DXT H10 O10 single 0.967 0.020
DXT C6B C11 single 1.500 0.020
DXT C11 O11 double 1.220 0.020
DXT C5B C11 single 1.460 0.020
DXT C12 C5B double 1.330 0.020
DXT O12 C12 single 1.330 0.020
DXT C4B C12 single 1.507 0.020
DXT H12 O12 single 0.967 0.020
DXT O13 C4B single 1.432 0.020
DXT H13 O13 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
DXT O11 C11 C6B 120.500 3.000
DXT O11 C11 C5B 120.500 3.000
DXT C6B C11 C5B 120.000 3.000
DXT C11 C6B C10 120.000 3.000
DXT C11 C6B C6A 120.000 3.000
DXT C10 C6B C6A 120.000 3.000
DXT C6B C10 O10 120.000 3.000
DXT C6B C10 C9 120.000 3.000
DXT O10 C10 C9 120.000 3.000
DXT C10 O10 H10 109.470 3.000
DXT C10 C9 H9 120.000 3.000
DXT C10 C9 C8 120.000 3.000
DXT H9 C9 C8 120.000 3.000
DXT C9 C8 H8 120.000 3.000
DXT C9 C8 C7 120.000 3.000
DXT H8 C8 C7 120.000 3.000
DXT C8 C7 H7 120.000 3.000
DXT C8 C7 C6A 120.000 3.000
DXT H7 C7 C6A 120.000 3.000
DXT C6B C6A C6 120.000 3.000
DXT C6B C6A C7 120.000 3.000
DXT C6 C6A C7 120.000 3.000
DXT C6A C6 H6 109.470 3.000
DXT C6A C6 C61 109.470 3.000
DXT C6A C6 C5A 109.470 3.000
DXT H6 C6 C61 108.340 3.000
DXT H6 C6 C5A 108.340 3.000
DXT C61 C6 C5A 111.000 3.000
DXT C6 C61 H613 109.470 3.000
DXT C6 C61 H612 109.470 3.000
DXT C6 C61 H611 109.470 3.000
DXT H613 C61 H612 109.470 3.000
DXT H613 C61 H611 109.470 3.000
DXT H612 C61 H611 109.470 3.000
DXT C11 C5B C5A 120.000 3.000
DXT C11 C5B C12 120.000 3.000
DXT C5A C5B C12 120.000 3.000
DXT C5B C5A H5A 108.810 3.000
DXT C5B C5A C5 109.470 3.000
DXT C5B C5A C6 109.470 3.000
DXT H5A C5A C5 108.340 3.000
DXT H5A C5A C6 108.340 3.000
DXT C5 C5A C6 111.000 3.000
DXT C5A C5 H5 108.340 3.000
DXT C5A C5 O5 109.470 3.000
DXT C5A C5 C4A 111.000 3.000
DXT H5 C5 O5 109.470 3.000
DXT H5 C5 C4A 108.340 3.000
DXT O5 C5 C4A 109.470 3.000
DXT C5 O5 HO5 109.470 3.000
DXT C5B C12 O12 120.000 3.000
DXT C5B C12 C4B 120.000 3.000
DXT O12 C12 C4B 120.000 3.000
DXT C12 O12 H12 109.470 3.000
DXT C12 C4B C1 109.500 3.000
DXT C12 C4B O13 109.470 3.000
DXT C12 C4B C4A 109.470 3.000
DXT C1 C4B O13 109.470 3.000
DXT C1 C4B C4A 109.470 3.000
DXT O13 C4B C4A 109.470 3.000
DXT C4B C1 O1 120.500 3.000
DXT C4B C1 C2 120.000 3.000
DXT O1 C1 C2 120.500 3.000
DXT C4B O13 H13 109.470 3.000
DXT C4B C4A H4A 108.340 3.000
DXT C4B C4A C4 111.000 3.000
DXT C4B C4A C5 111.000 3.000
DXT H4A C4A C4 108.340 3.000
DXT H4A C4A C5 108.340 3.000
DXT C4 C4A C5 111.000 3.000
DXT C4A C4 H4 108.340 3.000
DXT C4A C4 N4 109.500 3.000
DXT C4A C4 C3 109.470 3.000
DXT H4 C4 N4 109.500 3.000
DXT H4 C4 C3 108.810 3.000
DXT N4 C4 C3 109.500 3.000
DXT C4 N4 C42 109.470 3.000
DXT C4 N4 C41 109.470 3.000
DXT C42 N4 C41 109.470 3.000
DXT N4 C42 H423 109.470 3.000
DXT N4 C42 H422 109.470 3.000
DXT N4 C42 H421 109.470 3.000
DXT H423 C42 H422 109.470 3.000
DXT H423 C42 H421 109.470 3.000
DXT H422 C42 H421 109.470 3.000
DXT N4 C41 H413 109.470 3.000
DXT N4 C41 H412 109.470 3.000
DXT N4 C41 H411 109.470 3.000
DXT H413 C41 H412 109.470 3.000
DXT H413 C41 H411 109.470 3.000
DXT H412 C41 H411 109.470 3.000
DXT C4 C3 O3 120.000 3.000
DXT C4 C3 C2 120.000 3.000
DXT O3 C3 C2 120.000 3.000
DXT C3 O3 HO3 109.470 3.000
DXT C3 C2 C21 120.000 3.000
DXT C3 C2 C1 120.000 3.000
DXT C21 C2 C1 120.000 3.000
DXT C2 C21 O21 120.500 3.000
DXT C2 C21 N21 120.000 3.000
DXT O21 C21 N21 123.000 3.000
DXT C21 N21 H212 120.000 3.000
DXT C21 N21 H211 120.000 3.000
DXT H212 N21 H211 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
DXT var_1 O11 C11 C6B C6A 180.000 20.000 1
DXT CONST_1 C11 C6B C10 C9 180.000 0.000 0
DXT var_2 C6B C10 O10 H10 56.842 20.000 1
DXT CONST_2 C6B C10 C9 C8 0.000 0.000 0
DXT CONST_3 C10 C9 C8 C7 0.000 0.000 0
DXT CONST_4 C9 C8 C7 C6A 0.000 0.000 0
DXT CONST_5 C11 C6B C6A C6 0.000 0.000 0
DXT CONST_6 C6B C6A C7 C8 0.000 0.000 0
DXT var_3 C6B C6A C6 C61 150.000 20.000 1
DXT var_4 C6A C6 C61 H611 -174.029 20.000 3
DXT var_5 O11 C11 C5B C12 -30.000 20.000 1
DXT var_6 C11 C5B C5A C5 180.000 20.000 3
DXT var_7 C5B C5A C6 C6A -60.000 20.000 3
DXT var_8 C5B C5A C5 O5 150.000 20.000 3
DXT var_9 C5A C5 O5 HO5 -82.641 20.000 1
DXT var_10 C11 C5B C12 C4B 180.000 20.000 1
DXT var_11 C5B C12 O12 H12 26.579 20.000 1
DXT var_12 C5B C12 C4B C4A -30.000 20.000 1
DXT var_13 C12 C4B C1 O1 30.000 20.000 1
DXT var_14 C4B C1 C2 C3 0.000 20.000 1
DXT var_15 C12 C4B O13 H13 -91.610 20.000 1
DXT var_16 C12 C4B C4A C4 180.000 20.000 1
DXT var_17 C4B C4A C5 C5A -60.000 20.000 3
DXT var_18 C4B C4A C4 C3 -60.000 20.000 3
DXT var_19 C4A C4 N4 C41 174.297 20.000 1
DXT var_20 C4 N4 C42 H421 -163.773 20.000 1
DXT var_21 C4 N4 C41 H411 55.123 20.000 1
DXT var_22 C4A C4 C3 C2 30.000 20.000 3
DXT var_23 C4 C3 O3 HO3 130.466 20.000 1
DXT var_24 C4 C3 C2 C21 180.000 20.000 1
DXT var_25 C3 C2 C21 N21 89.946 20.000 1
DXT CONST_7 C2 C21 N21 H211 180.000 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
DXT chir_01 C4 C3 N4 C4A negativ
DXT chir_02 N4 C4 C41 C42 positiv
DXT chir_03 C4A C4 C5 C4B positiv
DXT chir_04 C5 C4A O5 C5A negativ
DXT chir_05 C5A C5 C6 C5B positiv
DXT chir_06 C6 C5A C61 C6A negativ
DXT chir_07 C4B C1 C4A C12 positiv
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
DXT plan-1 C1 0.020
DXT plan-1 O1 0.020
DXT plan-1 C2 0.020
DXT plan-1 C4B 0.020
DXT plan-2 C2 0.020
DXT plan-2 C1 0.020
DXT plan-2 C21 0.020
DXT plan-2 C3 0.020
DXT plan-3 C21 0.020
DXT plan-3 C2 0.020
DXT plan-3 O21 0.020
DXT plan-3 N21 0.020
DXT plan-3 H212 0.020
DXT plan-3 H211 0.020
DXT plan-4 N21 0.020
DXT plan-4 C21 0.020
DXT plan-4 H211 0.020
DXT plan-4 H212 0.020
DXT plan-5 C3 0.020
DXT plan-5 C2 0.020
DXT plan-5 O3 0.020
DXT plan-5 C4 0.020
DXT plan-6 C6A 0.020
DXT plan-6 C6 0.020
DXT plan-6 C7 0.020
DXT plan-6 C6B 0.020
DXT plan-6 C8 0.020
DXT plan-6 C9 0.020
DXT plan-6 C10 0.020
DXT plan-6 H7 0.020
DXT plan-6 H8 0.020
DXT plan-6 H9 0.020
DXT plan-6 O10 0.020
DXT plan-6 C11 0.020
DXT plan-7 C11 0.020
DXT plan-7 C6B 0.020
DXT plan-7 O11 0.020
DXT plan-7 C5B 0.020
DXT plan-8 C5B 0.020
DXT plan-8 C5A 0.020
DXT plan-8 C11 0.020
DXT plan-8 C12 0.020
DXT plan-9 C12 0.020
DXT plan-9 C5B 0.020
DXT plan-9 O12 0.020
DXT plan-9 C4B 0.020
# ------------------------------------------------------
|
