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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
21P 21P '"4-[2-(1,1,3,3-tetramethyl-2,3-dihyd' non-polymer 52 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_21P
#
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
21P O1 O OC -0.500 0.000 0.000 0.000
21P C22 C C 0.000 -0.638 -0.441 -0.981
21P O2 O OC -0.500 -0.117 -0.436 -2.119
21P C19 C CR6 0.000 -2.006 -0.967 -0.797
21P C20 C CR16 0.000 -2.588 -0.979 0.472
21P H20 H H 0.000 -2.039 -0.598 1.324
21P C21 C CR16 0.000 -3.864 -1.476 0.637
21P H21 H H 0.000 -4.317 -1.485 1.621
21P C16 C CR6 0.000 -4.567 -1.963 -0.451
21P C17 C CR16 0.000 -3.996 -1.955 -1.711
21P H17 H H 0.000 -4.551 -2.337 -2.558
21P C18 C CR16 0.000 -2.720 -1.460 -1.891
21P H18 H H 0.000 -2.275 -1.453 -2.878
21P C13 C CT 0.000 -5.960 -2.505 -0.261
21P O3 O O2 0.000 -6.211 -3.535 -1.233
21P C14 C CH2 0.000 -7.028 -4.508 -0.539
21P H14A H H 0.000 -6.928 -5.518 -0.941
21P H14 H H 0.000 -8.084 -4.235 -0.503
21P O4 O O2 0.000 -6.084 -3.068 1.051
21P C15 C CH2 0.000 -6.431 -4.458 0.890
21P H15A H H 0.000 -7.181 -4.789 1.611
21P H15 H H 0.000 -5.561 -5.116 0.946
21P C10 C CR6 0.000 -6.962 -1.394 -0.433
21P C11 C CR16 0.000 -7.491 -1.119 -1.680
21P H11 H H 0.000 -7.187 -1.701 -2.541
21P C9 C CR16 0.000 -7.359 -0.644 0.654
21P H9 H H 0.000 -6.944 -0.861 1.630
21P C8 C CR6 0.000 -8.285 0.386 0.517
21P C7 C CR6 0.000 -8.813 0.660 -0.728
21P C12 C CR16 0.000 -8.407 -0.101 -1.822
21P H12 H H 0.000 -8.819 0.112 -2.801
21P SI2 SI SI 0.000 -10.043 2.084 -0.713
21P C5 C CH3 0.000 -11.554 1.648 -1.711
21P H5B H H 0.000 -11.292 1.528 -2.733
21P H5A H H 0.000 -11.976 0.741 -1.354
21P H5 H H 0.000 -12.278 2.421 -1.629
21P C6 C CH3 0.000 -9.251 3.633 -1.379
21P H6B H H 0.000 -8.391 3.877 -0.806
21P H6A H H 0.000 -8.961 3.487 -2.391
21P H6 H H 0.000 -9.938 4.442 -1.331
21P C3 C CH2 0.000 -10.496 2.303 1.110
21P H3 H H 0.000 -11.381 1.750 1.431
21P H3A H H 0.000 -10.577 3.341 1.440
21P SI1 SI SI 0.000 -8.951 1.518 1.865
21P C2 C CH3 0.000 -7.696 2.827 2.294
21P H2B H H 0.000 -8.078 3.462 3.055
21P H2A H H 0.000 -6.801 2.372 2.641
21P H2 H H 0.000 -7.474 3.413 1.435
21P C1 C CH3 0.000 -9.398 0.530 3.380
21P H1B H H 0.000 -9.772 1.174 4.137
21P H1A H H 0.000 -10.144 -0.188 3.139
21P H1 H H 0.000 -8.540 0.024 3.750
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
21P O1 n/a C22 START
21P C22 O1 C19 .
21P O2 C22 . .
21P C19 C22 C20 .
21P C20 C19 C21 .
21P H20 C20 . .
21P C21 C20 C16 .
21P H21 C21 . .
21P C16 C21 C13 .
21P C17 C16 C18 .
21P H17 C17 . .
21P C18 C17 H18 .
21P H18 C18 . .
21P C13 C16 C10 .
21P O3 C13 C14 .
21P C14 O3 H14 .
21P H14A C14 . .
21P H14 C14 . .
21P O4 C13 C15 .
21P C15 O4 H15 .
21P H15A C15 . .
21P H15 C15 . .
21P C10 C13 C9 .
21P C11 C10 H11 .
21P H11 C11 . .
21P C9 C10 C8 .
21P H9 C9 . .
21P C8 C9 C7 .
21P C7 C8 SI2 .
21P C12 C7 H12 .
21P H12 C12 . .
21P SI2 C7 C3 .
21P C5 SI2 H5 .
21P H5B C5 . .
21P H5A C5 . .
21P H5 C5 . .
21P C6 SI2 H6 .
21P H6B C6 . .
21P H6A C6 . .
21P H6 C6 . .
21P C3 SI2 SI1 .
21P H3 C3 . .
21P H3A C3 . .
21P SI1 C3 C1 .
21P C2 SI1 H2 .
21P H2B C2 . .
21P H2A C2 . .
21P H2 C2 . .
21P C1 SI1 H1 .
21P H1B C1 . .
21P H1A C1 . .
21P H1 C1 . END
21P C11 C12 . ADD
21P C14 C15 . ADD
21P C8 SI1 . ADD
21P C19 C18 . 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
21P C11 C12 double 1.390 0.020
21P C11 C10 single 1.390 0.020
21P C14 C15 single 1.524 0.020
21P C14 O3 single 1.426 0.020
21P C8 C9 single 1.390 0.020
21P C9 C10 double 1.390 0.020
21P C10 C13 single 1.500 0.020
21P C13 C16 single 1.500 0.020
21P O4 C13 single 1.426 0.020
21P O3 C13 single 1.426 0.020
21P C8 SI1 single 1.745 0.020
21P C7 C8 double 1.487 0.020
21P C5 SI2 single 1.812 0.020
21P C1 SI1 single 1.812 0.020
21P C12 C7 single 1.390 0.020
21P C19 C18 double 1.390 0.020
21P C20 C19 single 1.390 0.020
21P C19 C22 single 1.500 0.020
21P SI1 C3 single 1.812 0.020
21P C3 SI2 single 1.812 0.020
21P C6 SI2 single 1.812 0.020
21P C18 C17 single 1.390 0.020
21P C21 C20 double 1.390 0.020
21P C16 C21 single 1.390 0.020
21P C17 C16 double 1.390 0.020
21P O2 C22 deloc 1.250 0.020
21P C22 O1 deloc 1.250 0.020
21P C15 O4 single 1.426 0.020
21P C2 SI1 single 1.812 0.020
21P SI2 C7 single 1.745 0.020
21P H11 C11 single 1.083 0.020
21P H14 C14 single 1.092 0.020
21P H14A C14 single 1.092 0.020
21P H9 C9 single 1.083 0.020
21P H5 C5 single 1.059 0.020
21P H5A C5 single 1.059 0.020
21P H5B C5 single 1.059 0.020
21P H1 C1 single 1.059 0.020
21P H1A C1 single 1.059 0.020
21P H1B C1 single 1.059 0.020
21P H12 C12 single 1.083 0.020
21P H3 C3 single 1.092 0.020
21P H3A C3 single 1.092 0.020
21P H6 C6 single 1.059 0.020
21P H6A C6 single 1.059 0.020
21P H6B C6 single 1.059 0.020
21P H18 C18 single 1.083 0.020
21P H21 C21 single 1.083 0.020
21P H20 C20 single 1.083 0.020
21P H17 C17 single 1.083 0.020
21P H15 C15 single 1.092 0.020
21P H15A C15 single 1.092 0.020
21P H2 C2 single 1.059 0.020
21P H2A C2 single 1.059 0.020
21P H2B C2 single 1.059 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
21P O1 C22 O2 123.000 3.000
21P O1 C22 C19 120.000 3.000
21P O2 C22 C19 120.000 3.000
21P C22 C19 C20 120.000 3.000
21P C22 C19 C18 120.000 3.000
21P C20 C19 C18 120.000 3.000
21P C19 C20 H20 120.000 3.000
21P C19 C20 C21 120.000 3.000
21P H20 C20 C21 120.000 3.000
21P C20 C21 H21 120.000 3.000
21P C20 C21 C16 120.000 3.000
21P H21 C21 C16 120.000 3.000
21P C21 C16 C17 120.000 3.000
21P C21 C16 C13 120.000 3.000
21P C17 C16 C13 120.000 3.000
21P C16 C17 H17 120.000 3.000
21P C16 C17 C18 120.000 3.000
21P H17 C17 C18 120.000 3.000
21P C17 C18 H18 120.000 3.000
21P C17 C18 C19 120.000 3.000
21P H18 C18 C19 120.000 3.000
21P C16 C13 O3 109.500 3.000
21P C16 C13 O4 109.500 3.000
21P C16 C13 C10 109.500 3.000
21P O3 C13 O4 109.500 3.000
21P O3 C13 C10 109.500 3.000
21P O4 C13 C10 109.500 3.000
21P C13 O3 C14 111.800 3.000
21P O3 C14 H14A 109.470 3.000
21P O3 C14 H14 109.470 3.000
21P O3 C14 C15 109.470 3.000
21P H14A C14 H14 107.900 3.000
21P H14A C14 C15 109.470 3.000
21P H14 C14 C15 109.470 3.000
21P C13 O4 C15 111.800 3.000
21P O4 C15 H15A 109.470 3.000
21P O4 C15 H15 109.470 3.000
21P O4 C15 C14 109.470 3.000
21P H15A C15 H15 107.900 3.000
21P H15A C15 C14 109.470 3.000
21P H15 C15 C14 109.470 3.000
21P C13 C10 C11 120.000 3.000
21P C13 C10 C9 120.000 3.000
21P C11 C10 C9 120.000 3.000
21P C10 C11 H11 120.000 3.000
21P C10 C11 C12 120.000 3.000
21P H11 C11 C12 120.000 3.000
21P C10 C9 H9 120.000 3.000
21P C10 C9 C8 120.000 3.000
21P H9 C9 C8 120.000 3.000
21P C9 C8 C7 120.000 3.000
21P C9 C8 SI1 120.000 3.000
21P C7 C8 SI1 120.000 3.000
21P C8 C7 C12 120.000 3.000
21P C8 C7 SI2 120.000 3.000
21P C12 C7 SI2 120.000 3.000
21P C7 C12 H12 120.000 3.000
21P C7 C12 C11 120.000 3.000
21P H12 C12 C11 120.000 3.000
21P C7 SI2 C5 109.500 3.000
21P C7 SI2 C6 109.500 3.000
21P C7 SI2 C3 109.500 3.000
21P C5 SI2 C6 109.500 3.000
21P C5 SI2 C3 109.500 3.000
21P C6 SI2 C3 109.500 3.000
21P SI2 C5 H5B 109.500 3.000
21P SI2 C5 H5A 109.500 3.000
21P SI2 C5 H5 109.500 3.000
21P H5B C5 H5A 109.470 3.000
21P H5B C5 H5 109.470 3.000
21P H5A C5 H5 109.470 3.000
21P SI2 C6 H6B 109.500 3.000
21P SI2 C6 H6A 109.500 3.000
21P SI2 C6 H6 109.500 3.000
21P H6B C6 H6A 109.470 3.000
21P H6B C6 H6 109.470 3.000
21P H6A C6 H6 109.470 3.000
21P SI2 C3 H3 109.500 3.000
21P SI2 C3 H3A 109.500 3.000
21P SI2 C3 SI1 109.500 3.000
21P H3 C3 H3A 107.900 3.000
21P H3 C3 SI1 109.500 3.000
21P H3A C3 SI1 109.500 3.000
21P C3 SI1 C2 109.500 3.000
21P C3 SI1 C1 109.500 3.000
21P C3 SI1 C8 109.500 3.000
21P C2 SI1 C1 109.500 3.000
21P C2 SI1 C8 109.500 3.000
21P C1 SI1 C8 109.500 3.000
21P SI1 C2 H2B 109.500 3.000
21P SI1 C2 H2A 109.500 3.000
21P SI1 C2 H2 109.500 3.000
21P H2B C2 H2A 109.470 3.000
21P H2B C2 H2 109.470 3.000
21P H2A C2 H2 109.470 3.000
21P SI1 C1 H1B 109.500 3.000
21P SI1 C1 H1A 109.500 3.000
21P SI1 C1 H1 109.500 3.000
21P H1B C1 H1A 109.470 3.000
21P H1B C1 H1 109.470 3.000
21P H1A C1 H1 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
21P var_1 O1 C22 C19 C20 -0.289 20.000 1
21P CONST_1 C22 C19 C18 C17 180.000 0.000 0
21P CONST_2 C22 C19 C20 C21 180.000 0.000 0
21P CONST_3 C19 C20 C21 C16 0.000 0.000 0
21P CONST_4 C20 C21 C16 C13 180.000 0.000 0
21P CONST_5 C21 C16 C17 C18 0.000 0.000 0
21P CONST_6 C16 C17 C18 C19 0.000 0.000 0
21P var_2 C21 C16 C13 C10 90.049 20.000 1
21P var_3 C16 C13 O3 C14 150.000 20.000 1
21P var_4 C13 O3 C14 C15 -30.000 20.000 1
21P var_5 O3 C14 C15 O4 30.000 20.000 3
21P var_6 C16 C13 O4 C15 -120.000 20.000 1
21P var_7 C13 O4 C15 C14 -30.000 20.000 1
21P var_8 C16 C13 C10 C9 -90.066 20.000 1
21P CONST_7 C13 C10 C11 C12 180.000 0.000 0
21P CONST_8 C10 C11 C12 C7 0.000 0.000 0
21P CONST_9 C13 C10 C9 C8 180.000 0.000 0
21P CONST_10 C10 C9 C8 C7 0.000 0.000 0
21P var_9 C9 C8 SI1 C3 -150.000 20.000 1
21P CONST_11 C9 C8 C7 SI2 180.000 0.000 0
21P CONST_12 C8 C7 C12 C11 0.000 0.000 0
21P var_10 C8 C7 SI2 C3 -30.000 20.000 1
21P var_11 C7 SI2 C5 H5 175.147 20.000 1
21P var_12 C7 SI2 C6 H6 -177.724 20.000 1
21P var_13 C7 SI2 C3 SI1 30.000 20.000 1
21P var_14 SI2 C3 SI1 C1 -150.000 20.000 1
21P var_15 C3 SI1 C2 H2 -55.298 20.000 1
21P var_16 C3 SI1 C1 H1 175.151 20.000 1
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
21P chir_01 C13 C10 C16 O4 negativ
21P chir_02 SI1 C3 C2 C1 both
21P chir_03 SI2 C7 C5 C6 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
21P plan-1 C11 0.020
21P plan-1 C12 0.020
21P plan-1 C10 0.020
21P plan-1 H11 0.020
21P plan-1 C9 0.020
21P plan-1 C8 0.020
21P plan-1 C7 0.020
21P plan-1 H9 0.020
21P plan-1 SI1 0.020
21P plan-1 H12 0.020
21P plan-1 C13 0.020
21P plan-1 SI2 0.020
21P plan-2 C19 0.020
21P plan-2 C18 0.020
21P plan-2 C20 0.020
21P plan-2 C22 0.020
21P plan-2 C21 0.020
21P plan-2 C16 0.020
21P plan-2 C17 0.020
21P plan-2 H18 0.020
21P plan-2 H21 0.020
21P plan-2 H20 0.020
21P plan-2 C13 0.020
21P plan-2 H17 0.020
21P plan-3 C22 0.020
21P plan-3 C19 0.020
21P plan-3 O2 0.020
21P plan-3 O1 0.020
# ------------------------------------------------------
|
