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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
D32 D32 '"(2,3-dimethyl-4-{[2-(prop-2-yn-1-yl' non-polymer 58 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_D32
#
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
D32 F33 F F 0.000 0.000 0.000 0.000
D32 C32 C CT 0.000 -0.390 1.169 -0.662
D32 F34 F F 0.000 0.084 1.139 -1.978
D32 F35 F F 0.000 0.143 2.279 0.001
D32 C31 C CR6 0.000 -1.894 1.263 -0.671
D32 C30 C CR16 0.000 -2.508 2.502 -0.669
D32 H30 H H 0.000 -1.908 3.403 -0.660
D32 C28 C CR16 0.000 -3.887 2.591 -0.678
D32 H28 H H 0.000 -4.368 3.561 -0.676
D32 C29 C CR16 0.000 -2.658 0.110 -0.676
D32 H29 H H 0.000 -2.174 -0.859 -0.673
D32 C27 C CR16 0.000 -4.037 0.193 -0.684
D32 H27 H H 0.000 -4.634 -0.710 -0.688
D32 C26 C CR6 0.000 -4.656 1.436 -0.688
D32 O25 O O2 0.000 -6.012 1.520 -0.696
D32 C24 C CH2 0.000 -6.738 0.290 -0.706
D32 H24 H H 0.000 -6.484 -0.290 0.183
D32 H24A H H 0.000 -6.474 -0.281 -1.599
D32 C23 C CR6 0.000 -8.217 0.580 -0.714
D32 C20 C CR16 0.000 -8.886 0.719 -1.916
D32 H20 H H 0.000 -8.345 0.618 -2.849
D32 C16 C CR16 0.000 -10.242 0.985 -1.930
D32 H16 H H 0.000 -10.764 1.093 -2.873
D32 C18 C CR16 0.000 -8.900 0.713 0.481
D32 H18 H H 0.000 -8.371 0.609 1.421
D32 C15 C CR6 0.000 -10.258 0.980 0.478
D32 O1 O O2 0.000 -10.932 1.111 1.652
D32 C7 C CH2 0.000 -10.173 0.960 2.853
D32 H7 H H 0.000 -9.383 1.714 2.881
D32 H7A H H 0.000 -9.726 -0.036 2.878
D32 C11 C CSP 0.000 -11.058 1.132 4.018
D32 C19 C CSP1 0.000 -11.765 1.270 4.945
D32 H19 H H 0.000 -12.330 1.380 5.687
D32 C13 C CR6 0.000 -10.935 1.114 -0.734
D32 S7 S S2 0.000 -12.664 1.453 -0.748
D32 C3 C CR6 0.000 -13.378 -0.108 -0.351
D32 C8 C CR16 0.000 -12.570 -1.233 -0.238
D32 H8 H H 0.000 -11.502 -1.151 -0.394
D32 C10 C CR16 0.000 -13.130 -2.456 0.072
D32 H10 H H 0.000 -12.501 -3.333 0.159
D32 C1 C CR6 0.000 -14.749 -0.217 -0.156
D32 C4 C CH3 0.000 -15.627 1.002 -0.284
D32 H4B H H 0.000 -15.199 1.674 -0.982
D32 H4A H H 0.000 -16.589 0.712 -0.617
D32 H4 H H 0.000 -15.709 1.479 0.659
D32 C2 C CR6 0.000 -15.307 -1.441 0.155
D32 C6 C CH3 0.000 -16.795 -1.558 0.367
D32 H6B H H 0.000 -17.294 -0.835 -0.224
D32 H6A H H 0.000 -17.116 -2.527 0.086
D32 H6 H H 0.000 -17.020 -1.395 1.389
D32 C5 C CR6 0.000 -14.499 -2.562 0.273
D32 O11 O O2 0.000 -15.050 -3.767 0.580
D32 C14 C CH2 0.000 -14.160 -4.880 0.678
D32 H14 H H 0.000 -13.421 -4.687 1.459
D32 H14A H H 0.000 -13.650 -5.024 -0.277
D32 C17 C C 0.000 -14.944 -6.121 1.023
D32 O22 O OC -0.500 -14.354 -7.216 1.158
D32 O21 O OC -0.500 -16.184 -6.055 1.173
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
D32 F33 n/a C32 START
D32 C32 F33 C31 .
D32 F34 C32 . .
D32 F35 C32 . .
D32 C31 C32 C29 .
D32 C30 C31 C28 .
D32 H30 C30 . .
D32 C28 C30 H28 .
D32 H28 C28 . .
D32 C29 C31 C27 .
D32 H29 C29 . .
D32 C27 C29 C26 .
D32 H27 C27 . .
D32 C26 C27 O25 .
D32 O25 C26 C24 .
D32 C24 O25 C23 .
D32 H24 C24 . .
D32 H24A C24 . .
D32 C23 C24 C18 .
D32 C20 C23 C16 .
D32 H20 C20 . .
D32 C16 C20 H16 .
D32 H16 C16 . .
D32 C18 C23 C15 .
D32 H18 C18 . .
D32 C15 C18 C13 .
D32 O1 C15 C7 .
D32 C7 O1 C11 .
D32 H7 C7 . .
D32 H7A C7 . .
D32 C11 C7 C19 .
D32 C19 C11 H19 .
D32 H19 C19 . .
D32 C13 C15 S7 .
D32 S7 C13 C3 .
D32 C3 S7 C1 .
D32 C8 C3 C10 .
D32 H8 C8 . .
D32 C10 C8 H10 .
D32 H10 C10 . .
D32 C1 C3 C2 .
D32 C4 C1 H4 .
D32 H4B C4 . .
D32 H4A C4 . .
D32 H4 C4 . .
D32 C2 C1 C5 .
D32 C6 C2 H6 .
D32 H6B C6 . .
D32 H6A C6 . .
D32 H6 C6 . .
D32 C5 C2 O11 .
D32 O11 C5 C14 .
D32 C14 O11 C17 .
D32 H14 C14 . .
D32 H14A C14 . .
D32 C17 C14 O21 .
D32 O22 C17 . .
D32 O21 C17 . END
D32 C5 C10 . ADD
D32 C13 C16 . ADD
D32 C26 C28 . 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
D32 O22 C17 deloc 1.250 0.020
D32 O21 C17 deloc 1.250 0.020
D32 C17 C14 single 1.510 0.020
D32 C14 O11 single 1.426 0.020
D32 H14 C14 single 1.092 0.020
D32 H14A C14 single 1.092 0.020
D32 O11 C5 single 1.370 0.020
D32 C5 C2 double 1.487 0.020
D32 C5 C10 single 1.390 0.020
D32 C10 C8 double 1.390 0.020
D32 H10 C10 single 1.083 0.020
D32 C8 C3 single 1.390 0.020
D32 H8 C8 single 1.083 0.020
D32 C6 C2 single 1.506 0.020
D32 C2 C1 single 1.487 0.020
D32 H6 C6 single 1.059 0.020
D32 H6A C6 single 1.059 0.020
D32 H6B C6 single 1.059 0.020
D32 C4 C1 single 1.506 0.020
D32 C1 C3 double 1.487 0.020
D32 H4 C4 single 1.059 0.020
D32 H4A C4 single 1.059 0.020
D32 H4B C4 single 1.059 0.020
D32 C3 S7 single 1.695 0.020
D32 S7 C13 single 1.695 0.020
D32 C13 C15 double 1.487 0.020
D32 C13 C16 single 1.390 0.020
D32 C16 C20 double 1.390 0.020
D32 H16 C16 single 1.083 0.020
D32 C20 C23 single 1.390 0.020
D32 H20 C20 single 1.083 0.020
D32 O1 C15 single 1.370 0.020
D32 C15 C18 single 1.390 0.020
D32 C7 O1 single 1.426 0.020
D32 C11 C7 single 1.470 0.020
D32 H7 C7 single 1.092 0.020
D32 H7A C7 single 1.092 0.020
D32 C19 C11 triple 1.278 0.020
D32 H19 C19 single 1.022 0.020
D32 C18 C23 double 1.390 0.020
D32 H18 C18 single 1.083 0.020
D32 C23 C24 single 1.511 0.020
D32 C24 O25 single 1.426 0.020
D32 H24 C24 single 1.092 0.020
D32 H24A C24 single 1.092 0.020
D32 O25 C26 single 1.370 0.020
D32 C26 C27 double 1.390 0.020
D32 C26 C28 single 1.390 0.020
D32 C28 C30 double 1.390 0.020
D32 H28 C28 single 1.083 0.020
D32 C30 C31 single 1.390 0.020
D32 H30 C30 single 1.083 0.020
D32 C27 C29 single 1.390 0.020
D32 H27 C27 single 1.083 0.020
D32 C29 C31 double 1.390 0.020
D32 H29 C29 single 1.083 0.020
D32 C31 C32 single 1.500 0.020
D32 F35 C32 single 1.320 0.020
D32 C32 F33 single 1.320 0.020
D32 F34 C32 single 1.320 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
D32 F33 C32 F34 109.470 3.000
D32 F33 C32 F35 109.470 3.000
D32 F33 C32 C31 109.470 3.000
D32 F34 C32 F35 109.470 3.000
D32 F34 C32 C31 109.470 3.000
D32 F35 C32 C31 109.470 3.000
D32 C32 C31 C30 120.000 3.000
D32 C32 C31 C29 120.000 3.000
D32 C30 C31 C29 120.000 3.000
D32 C31 C30 H30 120.000 3.000
D32 C31 C30 C28 120.000 3.000
D32 H30 C30 C28 120.000 3.000
D32 C30 C28 H28 120.000 3.000
D32 C30 C28 C26 120.000 3.000
D32 H28 C28 C26 120.000 3.000
D32 C31 C29 H29 120.000 3.000
D32 C31 C29 C27 120.000 3.000
D32 H29 C29 C27 120.000 3.000
D32 C29 C27 H27 120.000 3.000
D32 C29 C27 C26 120.000 3.000
D32 H27 C27 C26 120.000 3.000
D32 C27 C26 O25 120.000 3.000
D32 C27 C26 C28 120.000 3.000
D32 O25 C26 C28 120.000 3.000
D32 C26 O25 C24 120.000 3.000
D32 O25 C24 H24 109.470 3.000
D32 O25 C24 H24A 109.470 3.000
D32 O25 C24 C23 109.470 3.000
D32 H24 C24 H24A 107.900 3.000
D32 H24 C24 C23 109.470 3.000
D32 H24A C24 C23 109.470 3.000
D32 C24 C23 C20 120.000 3.000
D32 C24 C23 C18 120.000 3.000
D32 C20 C23 C18 120.000 3.000
D32 C23 C20 H20 120.000 3.000
D32 C23 C20 C16 120.000 3.000
D32 H20 C20 C16 120.000 3.000
D32 C20 C16 H16 120.000 3.000
D32 C20 C16 C13 120.000 3.000
D32 H16 C16 C13 120.000 3.000
D32 C23 C18 H18 120.000 3.000
D32 C23 C18 C15 120.000 3.000
D32 H18 C18 C15 120.000 3.000
D32 C18 C15 O1 120.000 3.000
D32 C18 C15 C13 120.000 3.000
D32 O1 C15 C13 120.000 3.000
D32 C15 O1 C7 120.000 3.000
D32 O1 C7 H7 109.470 3.000
D32 O1 C7 H7A 109.470 3.000
D32 O1 C7 C11 109.500 3.000
D32 H7 C7 H7A 107.900 3.000
D32 H7 C7 C11 109.500 3.000
D32 H7A C7 C11 109.500 3.000
D32 C7 C11 C19 180.000 3.000
D32 C11 C19 H19 179.948 3.000
D32 C15 C13 S7 120.000 3.000
D32 C15 C13 C16 120.000 3.000
D32 S7 C13 C16 120.000 3.000
D32 C13 S7 C3 103.020 3.000
D32 S7 C3 C8 120.000 3.000
D32 S7 C3 C1 120.000 3.000
D32 C8 C3 C1 120.000 3.000
D32 C3 C8 H8 120.000 3.000
D32 C3 C8 C10 120.000 3.000
D32 H8 C8 C10 120.000 3.000
D32 C8 C10 H10 120.000 3.000
D32 C8 C10 C5 120.000 3.000
D32 H10 C10 C5 120.000 3.000
D32 C3 C1 C4 120.000 3.000
D32 C3 C1 C2 120.000 3.000
D32 C4 C1 C2 120.000 3.000
D32 C1 C4 H4B 109.470 3.000
D32 C1 C4 H4A 109.470 3.000
D32 C1 C4 H4 109.470 3.000
D32 H4B C4 H4A 109.470 3.000
D32 H4B C4 H4 109.470 3.000
D32 H4A C4 H4 109.470 3.000
D32 C1 C2 C6 120.000 3.000
D32 C1 C2 C5 120.000 3.000
D32 C6 C2 C5 120.000 3.000
D32 C2 C6 H6B 109.470 3.000
D32 C2 C6 H6A 109.470 3.000
D32 C2 C6 H6 109.470 3.000
D32 H6B C6 H6A 109.470 3.000
D32 H6B C6 H6 109.470 3.000
D32 H6A C6 H6 109.470 3.000
D32 C2 C5 O11 120.000 3.000
D32 C2 C5 C10 120.000 3.000
D32 O11 C5 C10 120.000 3.000
D32 C5 O11 C14 120.000 3.000
D32 O11 C14 H14 109.470 3.000
D32 O11 C14 H14A 109.470 3.000
D32 O11 C14 C17 109.470 3.000
D32 H14 C14 H14A 107.900 3.000
D32 H14 C14 C17 109.470 3.000
D32 H14A C14 C17 109.470 3.000
D32 C14 C17 O22 118.500 3.000
D32 C14 C17 O21 118.500 3.000
D32 O22 C17 O21 123.000 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
D32 var_1 F33 C32 C31 C29 -29.985 20.000 1
D32 CONST_1 C32 C31 C30 C28 180.000 0.000 0
D32 CONST_2 C31 C30 C28 C26 0.000 0.000 0
D32 CONST_3 C32 C31 C29 C27 180.000 0.000 0
D32 CONST_4 C31 C29 C27 C26 0.000 0.000 0
D32 CONST_5 C29 C27 C26 O25 180.000 0.000 0
D32 CONST_6 C27 C26 C28 C30 0.000 0.000 0
D32 var_2 C27 C26 O25 C24 -0.319 20.000 1
D32 var_3 C26 O25 C24 C23 -180.000 20.000 1
D32 var_4 O25 C24 C23 C18 -89.679 20.000 2
D32 CONST_7 C24 C23 C20 C16 180.000 0.000 0
D32 CONST_8 C23 C20 C16 C13 0.000 0.000 0
D32 CONST_9 C24 C23 C18 C15 180.000 0.000 0
D32 CONST_10 C23 C18 C15 C13 0.000 0.000 0
D32 var_5 C18 C15 O1 C7 0.015 20.000 1
D32 var_6 C15 O1 C7 C11 -179.990 20.000 1
D32 var_7 O1 C7 C11 C19 -29.623 20.000 1
D32 var_8 C7 C11 C19 H19 30.808 20.000 1
D32 CONST_11 C18 C15 C13 S7 180.000 0.000 0
D32 CONST_12 C15 C13 C16 C20 0.000 0.000 0
D32 var_9 C15 C13 S7 C3 -76.470 20.000 1
D32 var_10 C13 S7 C3 C1 174.586 20.000 1
D32 CONST_13 S7 C3 C8 C10 180.000 0.000 0
D32 CONST_14 C3 C8 C10 C5 0.000 0.000 0
D32 CONST_15 S7 C3 C1 C2 180.000 0.000 0
D32 var_11 C3 C1 C4 H4 -90.014 20.000 1
D32 CONST_16 C3 C1 C2 C5 0.000 0.000 0
D32 var_12 C1 C2 C6 H6 -89.997 20.000 1
D32 CONST_17 C1 C2 C5 O11 180.000 0.000 0
D32 CONST_18 C2 C5 C10 C8 0.000 0.000 0
D32 var_13 C2 C5 O11 C14 179.699 20.000 1
D32 var_14 C5 O11 C14 C17 -179.990 20.000 1
D32 var_15 O11 C14 C17 O21 0.027 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
D32 chir_01 C32 C31 F34 F35 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
D32 plan-1 C17 0.020
D32 plan-1 O22 0.020
D32 plan-1 O21 0.020
D32 plan-1 C14 0.020
D32 plan-2 C5 0.020
D32 plan-2 O11 0.020
D32 plan-2 C10 0.020
D32 plan-2 C2 0.020
D32 plan-2 C8 0.020
D32 plan-2 C1 0.020
D32 plan-2 C3 0.020
D32 plan-2 H10 0.020
D32 plan-2 H8 0.020
D32 plan-2 C6 0.020
D32 plan-2 C4 0.020
D32 plan-2 S7 0.020
D32 plan-3 C13 0.020
D32 plan-3 S7 0.020
D32 plan-3 C16 0.020
D32 plan-3 C15 0.020
D32 plan-3 C20 0.020
D32 plan-3 C18 0.020
D32 plan-3 C23 0.020
D32 plan-3 H16 0.020
D32 plan-3 H20 0.020
D32 plan-3 O1 0.020
D32 plan-3 H18 0.020
D32 plan-3 C24 0.020
D32 plan-4 C26 0.020
D32 plan-4 O25 0.020
D32 plan-4 C28 0.020
D32 plan-4 C27 0.020
D32 plan-4 C30 0.020
D32 plan-4 C29 0.020
D32 plan-4 C31 0.020
D32 plan-4 H28 0.020
D32 plan-4 H30 0.020
D32 plan-4 H27 0.020
D32 plan-4 H29 0.020
D32 plan-4 C32 0.020
# ------------------------------------------------------
|
