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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
SPN SPN 'SPEROIDENONE ' non-polymer 113 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SPN
#
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
SPN O2 O O 0.000 0.000 0.000 0.000
SPN C2 C C 0.000 0.482 -1.100 0.120
SPN C1 C CT 0.000 1.976 -1.280 0.051
SPN CM2 C CH3 0.000 2.392 -1.538 -1.398
SPN HM23 H H 0.000 1.990 -0.782 -2.022
SPN HM22 H H 0.000 3.449 -1.529 -1.470
SPN HM21 H H 0.000 2.026 -2.483 -1.709
SPN CM1 C CH3 0.000 2.667 -0.015 0.563
SPN HM13 H H 0.000 3.705 -0.070 0.357
SPN HM12 H H 0.000 2.256 0.833 0.080
SPN HM11 H H 0.000 2.521 0.070 1.609
SPN O1 O O2 0.000 2.359 -2.392 0.861
SPN CMA C CH3 0.000 3.776 -2.529 0.732
SPN HMA3 H H 0.000 4.105 -3.362 1.298
SPN HMA2 H H 0.000 4.026 -2.675 -0.288
SPN HMA1 H H 0.000 4.250 -1.652 1.088
SPN C3 C CH2 0.000 -0.412 -2.293 0.342
SPN H31 H H 0.000 -0.158 -2.766 1.292
SPN H32 H H 0.000 -0.269 -3.010 -0.470
SPN C4 C C1 0.000 -1.851 -1.844 0.370
SPN H4 H H 0.000 -2.290 -1.389 -0.501
SPN C5 C C 0.000 -2.566 -2.008 1.455
SPN CM3 C CH3 0.000 -1.912 -2.497 2.721
SPN HM33 H H 0.000 -2.109 -1.816 3.508
SPN HM32 H H 0.000 -2.300 -3.450 2.975
SPN HM31 H H 0.000 -0.865 -2.571 2.573
SPN C6 C CH2 0.000 -4.042 -1.705 1.437
SPN H61 H H 0.000 -4.242 -0.913 0.712
SPN H62 H H 0.000 -4.357 -1.376 2.430
SPN C7 C CH2 0.000 -4.816 -2.965 1.046
SPN H71 H H 0.000 -4.614 -3.756 1.772
SPN H72 H H 0.000 -4.498 -3.293 0.054
SPN C8 C C1 0.000 -6.292 -2.662 1.028
SPN H8 H H 0.000 -6.759 -2.212 1.888
SPN C9 C C 0.000 -7.007 -2.946 -0.033
SPN CM4 C CH3 0.000 -6.388 -3.710 -1.174
SPN HM43 H H 0.000 -6.976 -4.565 -1.388
SPN HM42 H H 0.000 -6.343 -3.090 -2.033
SPN HM41 H H 0.000 -5.409 -4.014 -0.908
SPN C10 C CH2 0.000 -8.446 -2.507 -0.112
SPN H101 H H 0.000 -8.871 -2.473 0.893
SPN H102 H H 0.000 -9.009 -3.217 -0.721
SPN C11 C CH2 0.000 -8.522 -1.117 -0.746
SPN H111 H H 0.000 -8.096 -1.152 -1.751
SPN H112 H H 0.000 -7.957 -0.409 -0.137
SPN C12 C C1 0.000 -9.961 -0.678 -0.824
SPN H12 H H 0.000 -10.697 -1.323 -1.273
SPN C13 C C 0.000 -10.318 0.487 -0.346
SPN CM5 C CH3 0.000 -9.309 1.349 0.369
SPN HM53 H H 0.000 -9.275 2.306 -0.086
SPN HM52 H H 0.000 -9.587 1.453 1.386
SPN HM51 H H 0.000 -8.352 0.898 0.310
SPN C14 C CH2 0.000 -11.737 0.968 -0.510
SPN H141 H H 0.000 -12.157 0.554 -1.429
SPN H142 H H 0.000 -11.748 2.058 -0.564
SPN C15 C CH2 0.000 -12.571 0.507 0.687
SPN H151 H H 0.000 -12.149 0.920 1.605
SPN H152 H H 0.000 -12.559 -0.584 0.740
SPN C16 C CH2 0.000 -14.012 0.994 0.521
SPN H161 H H 0.000 -14.432 0.581 -0.398
SPN H162 H H 0.000 -14.022 2.085 0.466
SPN C17 C CH2 0.000 -14.847 0.534 1.718
SPN H171 H H 0.000 -14.426 0.949 2.636
SPN H172 H H 0.000 -14.834 -0.556 1.772
SPN C18 C C 0.000 -16.266 1.014 1.554
SPN CM6 C CH3 0.000 -16.675 2.356 2.105
SPN HM63 H H 0.000 -15.859 2.791 2.621
SPN HM62 H H 0.000 -16.968 2.991 1.309
SPN HM61 H H 0.000 -17.488 2.231 2.773
SPN C19 C C1 0.000 -17.143 0.266 0.933
SPN H19 H H 0.000 -16.833 -0.656 0.471
SPN C20 C CH2 0.000 -18.587 0.694 0.866
SPN H201 H H 0.000 -18.693 1.686 1.310
SPN H202 H H 0.000 -19.204 -0.018 1.417
SPN C21 C CH2 0.000 -19.037 0.738 -0.596
SPN H211 H H 0.000 -18.930 -0.254 -1.040
SPN H212 H H 0.000 -18.419 1.450 -1.146
SPN C22 C CH1 0.000 -20.503 1.173 -0.664
SPN H22 H H 0.000 -20.610 2.171 -0.217
SPN CM7 C CH3 0.000 -21.368 0.174 0.107
SPN HM73 H H 0.000 -21.057 0.143 1.119
SPN HM72 H H 0.000 -22.383 0.474 0.060
SPN HM71 H H 0.000 -21.266 -0.789 -0.322
SPN C23 C CH2 0.000 -20.955 1.216 -2.126
SPN H231 H H 0.000 -20.847 0.224 -2.570
SPN H232 H H 0.000 -20.337 1.929 -2.676
SPN C24 C CH2 0.000 -22.420 1.650 -2.194
SPN H241 H H 0.000 -22.526 2.642 -1.748
SPN H242 H H 0.000 -23.036 0.937 -1.642
SPN C25 C C1 0.000 -22.865 1.694 -3.632
SPN H25 H H 0.000 -22.879 0.791 -4.218
SPN C26 C C 0.000 -23.235 2.829 -4.170
SPN CM8 C CH3 0.000 -23.062 4.117 -3.405
SPN HM83 H H 0.000 -22.482 4.794 -3.978
SPN HM82 H H 0.000 -24.011 4.544 -3.210
SPN HM81 H H 0.000 -22.569 3.921 -2.488
SPN C27 C CH2 0.000 -23.833 2.848 -5.552
SPN H271 H H 0.000 -23.421 2.024 -6.138
SPN H272 H H 0.000 -23.593 3.796 -6.039
SPN C28 C CH2 0.000 -25.353 2.695 -5.453
SPN H281 H H 0.000 -25.763 3.519 -4.866
SPN H282 H H 0.000 -25.591 1.748 -4.965
SPN C29 C C1 0.000 -25.951 2.715 -6.835
SPN H29 H H 0.000 -25.878 3.602 -7.441
SPN C30 C C 0.000 -26.561 1.653 -7.300
SPN CMB C CH3 0.000 -26.524 0.363 -6.522
SPN HMB3 H H 0.000 -27.500 0.122 -6.188
SPN HMB2 H H 0.000 -26.162 -0.416 -7.143
SPN HMB1 H H 0.000 -25.883 0.472 -5.685
SPN CM9 C CH3 0.000 -27.298 1.722 -8.612
SPN HM93 H H 0.000 -28.066 2.449 -8.550
SPN HM92 H H 0.000 -26.623 1.987 -9.384
SPN HM91 H H 0.000 -27.726 0.777 -8.828
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
SPN O2 n/a C2 START
SPN C2 O2 C3 .
SPN C1 C2 O1 .
SPN CM2 C1 HM21 .
SPN HM23 CM2 . .
SPN HM22 CM2 . .
SPN HM21 CM2 . .
SPN CM1 C1 HM11 .
SPN HM13 CM1 . .
SPN HM12 CM1 . .
SPN HM11 CM1 . .
SPN O1 C1 CMA .
SPN CMA O1 HMA1 .
SPN HMA3 CMA . .
SPN HMA2 CMA . .
SPN HMA1 CMA . .
SPN C3 C2 C4 .
SPN H31 C3 . .
SPN H32 C3 . .
SPN C4 C3 C5 .
SPN H4 C4 . .
SPN C5 C4 C6 .
SPN CM3 C5 HM31 .
SPN HM33 CM3 . .
SPN HM32 CM3 . .
SPN HM31 CM3 . .
SPN C6 C5 C7 .
SPN H61 C6 . .
SPN H62 C6 . .
SPN C7 C6 C8 .
SPN H71 C7 . .
SPN H72 C7 . .
SPN C8 C7 C9 .
SPN H8 C8 . .
SPN C9 C8 C10 .
SPN CM4 C9 HM41 .
SPN HM43 CM4 . .
SPN HM42 CM4 . .
SPN HM41 CM4 . .
SPN C10 C9 C11 .
SPN H101 C10 . .
SPN H102 C10 . .
SPN C11 C10 C12 .
SPN H111 C11 . .
SPN H112 C11 . .
SPN C12 C11 C13 .
SPN H12 C12 . .
SPN C13 C12 C14 .
SPN CM5 C13 HM51 .
SPN HM53 CM5 . .
SPN HM52 CM5 . .
SPN HM51 CM5 . .
SPN C14 C13 C15 .
SPN H141 C14 . .
SPN H142 C14 . .
SPN C15 C14 C16 .
SPN H151 C15 . .
SPN H152 C15 . .
SPN C16 C15 C17 .
SPN H161 C16 . .
SPN H162 C16 . .
SPN C17 C16 C18 .
SPN H171 C17 . .
SPN H172 C17 . .
SPN C18 C17 C19 .
SPN CM6 C18 HM61 .
SPN HM63 CM6 . .
SPN HM62 CM6 . .
SPN HM61 CM6 . .
SPN C19 C18 C20 .
SPN H19 C19 . .
SPN C20 C19 C21 .
SPN H201 C20 . .
SPN H202 C20 . .
SPN C21 C20 C22 .
SPN H211 C21 . .
SPN H212 C21 . .
SPN C22 C21 C23 .
SPN H22 C22 . .
SPN CM7 C22 HM71 .
SPN HM73 CM7 . .
SPN HM72 CM7 . .
SPN HM71 CM7 . .
SPN C23 C22 C24 .
SPN H231 C23 . .
SPN H232 C23 . .
SPN C24 C23 C25 .
SPN H241 C24 . .
SPN H242 C24 . .
SPN C25 C24 C26 .
SPN H25 C25 . .
SPN C26 C25 C27 .
SPN CM8 C26 HM81 .
SPN HM83 CM8 . .
SPN HM82 CM8 . .
SPN HM81 CM8 . .
SPN C27 C26 C28 .
SPN H271 C27 . .
SPN H272 C27 . .
SPN C28 C27 C29 .
SPN H281 C28 . .
SPN H282 C28 . .
SPN C29 C28 C30 .
SPN H29 C29 . .
SPN C30 C29 CM9 .
SPN CMB C30 HMB1 .
SPN HMB3 CMB . .
SPN HMB2 CMB . .
SPN HMB1 CMB . .
SPN CM9 C30 HM91 .
SPN HM93 CM9 . .
SPN HM92 CM9 . .
SPN HM91 CM9 . END
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
SPN CMA O1 single 1.426 0.020
SPN HMA1 CMA single 1.059 0.020
SPN HMA2 CMA single 1.059 0.020
SPN HMA3 CMA single 1.059 0.020
SPN O1 C1 single 1.426 0.020
SPN CM1 C1 single 1.524 0.020
SPN HM11 CM1 single 1.059 0.020
SPN HM12 CM1 single 1.059 0.020
SPN HM13 CM1 single 1.059 0.020
SPN CM2 C1 single 1.524 0.020
SPN HM21 CM2 single 1.059 0.020
SPN HM22 CM2 single 1.059 0.020
SPN HM23 CM2 single 1.059 0.020
SPN C1 C2 single 1.507 0.020
SPN C2 O2 double 1.220 0.020
SPN C3 C2 single 1.510 0.020
SPN C4 C3 single 1.510 0.020
SPN H31 C3 single 1.092 0.020
SPN H32 C3 single 1.092 0.020
SPN C5 C4 double 1.340 0.020
SPN H4 C4 single 1.077 0.020
SPN CM3 C5 single 1.500 0.020
SPN C6 C5 single 1.510 0.020
SPN HM31 CM3 single 1.059 0.020
SPN HM32 CM3 single 1.059 0.020
SPN HM33 CM3 single 1.059 0.020
SPN C7 C6 single 1.524 0.020
SPN H61 C6 single 1.092 0.020
SPN H62 C6 single 1.092 0.020
SPN C8 C7 single 1.510 0.020
SPN H71 C7 single 1.092 0.020
SPN H72 C7 single 1.092 0.020
SPN C9 C8 double 1.340 0.020
SPN H8 C8 single 1.077 0.020
SPN CM4 C9 single 1.500 0.020
SPN C10 C9 single 1.510 0.020
SPN HM41 CM4 single 1.059 0.020
SPN HM42 CM4 single 1.059 0.020
SPN HM43 CM4 single 1.059 0.020
SPN C11 C10 single 1.524 0.020
SPN H101 C10 single 1.092 0.020
SPN H102 C10 single 1.092 0.020
SPN C12 C11 single 1.510 0.020
SPN H111 C11 single 1.092 0.020
SPN H112 C11 single 1.092 0.020
SPN C13 C12 double 1.340 0.020
SPN H12 C12 single 1.077 0.020
SPN CM5 C13 single 1.500 0.020
SPN C14 C13 single 1.510 0.020
SPN HM51 CM5 single 1.059 0.020
SPN HM52 CM5 single 1.059 0.020
SPN HM53 CM5 single 1.059 0.020
SPN C15 C14 single 1.524 0.020
SPN H141 C14 single 1.092 0.020
SPN H142 C14 single 1.092 0.020
SPN C16 C15 single 1.524 0.020
SPN H151 C15 single 1.092 0.020
SPN H152 C15 single 1.092 0.020
SPN C17 C16 single 1.524 0.020
SPN H161 C16 single 1.092 0.020
SPN H162 C16 single 1.092 0.020
SPN C18 C17 single 1.510 0.020
SPN H171 C17 single 1.092 0.020
SPN H172 C17 single 1.092 0.020
SPN CM6 C18 single 1.500 0.020
SPN C19 C18 double 1.340 0.020
SPN HM61 CM6 single 1.059 0.020
SPN HM62 CM6 single 1.059 0.020
SPN HM63 CM6 single 1.059 0.020
SPN C20 C19 single 1.510 0.020
SPN H19 C19 single 1.077 0.020
SPN C21 C20 single 1.524 0.020
SPN H201 C20 single 1.092 0.020
SPN H202 C20 single 1.092 0.020
SPN C22 C21 single 1.524 0.020
SPN H211 C21 single 1.092 0.020
SPN H212 C21 single 1.092 0.020
SPN CM7 C22 single 1.524 0.020
SPN C23 C22 single 1.524 0.020
SPN H22 C22 single 1.099 0.020
SPN HM71 CM7 single 1.059 0.020
SPN HM72 CM7 single 1.059 0.020
SPN HM73 CM7 single 1.059 0.020
SPN C24 C23 single 1.524 0.020
SPN H231 C23 single 1.092 0.020
SPN H232 C23 single 1.092 0.020
SPN C25 C24 single 1.510 0.020
SPN H241 C24 single 1.092 0.020
SPN H242 C24 single 1.092 0.020
SPN C26 C25 double 1.340 0.020
SPN H25 C25 single 1.077 0.020
SPN CM8 C26 single 1.500 0.020
SPN C27 C26 single 1.510 0.020
SPN HM81 CM8 single 1.059 0.020
SPN HM82 CM8 single 1.059 0.020
SPN HM83 CM8 single 1.059 0.020
SPN C28 C27 single 1.524 0.020
SPN H271 C27 single 1.092 0.020
SPN H272 C27 single 1.092 0.020
SPN C29 C28 single 1.510 0.020
SPN H281 C28 single 1.092 0.020
SPN H282 C28 single 1.092 0.020
SPN C30 C29 double 1.340 0.020
SPN H29 C29 single 1.077 0.020
SPN CM9 C30 single 1.500 0.020
SPN CMB C30 single 1.500 0.020
SPN HM91 CM9 single 1.059 0.020
SPN HM92 CM9 single 1.059 0.020
SPN HM93 CM9 single 1.059 0.020
SPN HMB1 CMB single 1.059 0.020
SPN HMB2 CMB single 1.059 0.020
SPN HMB3 CMB 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
SPN O2 C2 C1 120.500 3.000
SPN O2 C2 C3 120.500 3.000
SPN C1 C2 C3 120.000 3.000
SPN C2 C1 CM2 109.470 3.000
SPN C2 C1 CM1 109.470 3.000
SPN C2 C1 O1 109.470 3.000
SPN CM2 C1 CM1 111.000 3.000
SPN CM2 C1 O1 109.470 3.000
SPN CM1 C1 O1 109.470 3.000
SPN C1 CM2 HM23 109.470 3.000
SPN C1 CM2 HM22 109.470 3.000
SPN C1 CM2 HM21 109.470 3.000
SPN HM23 CM2 HM22 109.470 3.000
SPN HM23 CM2 HM21 109.470 3.000
SPN HM22 CM2 HM21 109.470 3.000
SPN C1 CM1 HM13 109.470 3.000
SPN C1 CM1 HM12 109.470 3.000
SPN C1 CM1 HM11 109.470 3.000
SPN HM13 CM1 HM12 109.470 3.000
SPN HM13 CM1 HM11 109.470 3.000
SPN HM12 CM1 HM11 109.470 3.000
SPN C1 O1 CMA 120.000 3.000
SPN O1 CMA HMA3 109.470 3.000
SPN O1 CMA HMA2 109.470 3.000
SPN O1 CMA HMA1 109.470 3.000
SPN HMA3 CMA HMA2 109.470 3.000
SPN HMA3 CMA HMA1 109.470 3.000
SPN HMA2 CMA HMA1 109.470 3.000
SPN C2 C3 H31 109.470 3.000
SPN C2 C3 H32 109.470 3.000
SPN C2 C3 C4 109.470 3.000
SPN H31 C3 H32 107.900 3.000
SPN H31 C3 C4 109.470 3.000
SPN H32 C3 C4 109.470 3.000
SPN C3 C4 H4 120.000 3.000
SPN C3 C4 C5 120.500 3.000
SPN H4 C4 C5 120.000 3.000
SPN C4 C5 CM3 120.000 3.000
SPN C4 C5 C6 120.000 3.000
SPN CM3 C5 C6 120.000 3.000
SPN C5 CM3 HM33 109.470 3.000
SPN C5 CM3 HM32 109.470 3.000
SPN C5 CM3 HM31 109.470 3.000
SPN HM33 CM3 HM32 109.470 3.000
SPN HM33 CM3 HM31 109.470 3.000
SPN HM32 CM3 HM31 109.470 3.000
SPN C5 C6 H61 109.470 3.000
SPN C5 C6 H62 109.470 3.000
SPN C5 C6 C7 109.470 3.000
SPN H61 C6 H62 107.900 3.000
SPN H61 C6 C7 109.470 3.000
SPN H62 C6 C7 109.470 3.000
SPN C6 C7 H71 109.470 3.000
SPN C6 C7 H72 109.470 3.000
SPN C6 C7 C8 109.470 3.000
SPN H71 C7 H72 107.900 3.000
SPN H71 C7 C8 109.470 3.000
SPN H72 C7 C8 109.470 3.000
SPN C7 C8 H8 120.000 3.000
SPN C7 C8 C9 120.500 3.000
SPN H8 C8 C9 120.000 3.000
SPN C8 C9 CM4 120.000 3.000
SPN C8 C9 C10 120.000 3.000
SPN CM4 C9 C10 120.000 3.000
SPN C9 CM4 HM43 109.470 3.000
SPN C9 CM4 HM42 109.470 3.000
SPN C9 CM4 HM41 109.470 3.000
SPN HM43 CM4 HM42 109.470 3.000
SPN HM43 CM4 HM41 109.470 3.000
SPN HM42 CM4 HM41 109.470 3.000
SPN C9 C10 H101 109.470 3.000
SPN C9 C10 H102 109.470 3.000
SPN C9 C10 C11 109.470 3.000
SPN H101 C10 H102 107.900 3.000
SPN H101 C10 C11 109.470 3.000
SPN H102 C10 C11 109.470 3.000
SPN C10 C11 H111 109.470 3.000
SPN C10 C11 H112 109.470 3.000
SPN C10 C11 C12 109.470 3.000
SPN H111 C11 H112 107.900 3.000
SPN H111 C11 C12 109.470 3.000
SPN H112 C11 C12 109.470 3.000
SPN C11 C12 H12 120.000 3.000
SPN C11 C12 C13 120.500 3.000
SPN H12 C12 C13 120.000 3.000
SPN C12 C13 CM5 120.000 3.000
SPN C12 C13 C14 120.000 3.000
SPN CM5 C13 C14 120.000 3.000
SPN C13 CM5 HM53 109.470 3.000
SPN C13 CM5 HM52 109.470 3.000
SPN C13 CM5 HM51 109.470 3.000
SPN HM53 CM5 HM52 109.470 3.000
SPN HM53 CM5 HM51 109.470 3.000
SPN HM52 CM5 HM51 109.470 3.000
SPN C13 C14 H141 109.470 3.000
SPN C13 C14 H142 109.470 3.000
SPN C13 C14 C15 109.470 3.000
SPN H141 C14 H142 107.900 3.000
SPN H141 C14 C15 109.470 3.000
SPN H142 C14 C15 109.470 3.000
SPN C14 C15 H151 109.470 3.000
SPN C14 C15 H152 109.470 3.000
SPN C14 C15 C16 111.000 3.000
SPN H151 C15 H152 107.900 3.000
SPN H151 C15 C16 109.470 3.000
SPN H152 C15 C16 109.470 3.000
SPN C15 C16 H161 109.470 3.000
SPN C15 C16 H162 109.470 3.000
SPN C15 C16 C17 111.000 3.000
SPN H161 C16 H162 107.900 3.000
SPN H161 C16 C17 109.470 3.000
SPN H162 C16 C17 109.470 3.000
SPN C16 C17 H171 109.470 3.000
SPN C16 C17 H172 109.470 3.000
SPN C16 C17 C18 109.470 3.000
SPN H171 C17 H172 107.900 3.000
SPN H171 C17 C18 109.470 3.000
SPN H172 C17 C18 109.470 3.000
SPN C17 C18 CM6 120.000 3.000
SPN C17 C18 C19 120.000 3.000
SPN CM6 C18 C19 120.000 3.000
SPN C18 CM6 HM63 109.470 3.000
SPN C18 CM6 HM62 109.470 3.000
SPN C18 CM6 HM61 109.470 3.000
SPN HM63 CM6 HM62 109.470 3.000
SPN HM63 CM6 HM61 109.470 3.000
SPN HM62 CM6 HM61 109.470 3.000
SPN C18 C19 H19 120.000 3.000
SPN C18 C19 C20 120.500 3.000
SPN H19 C19 C20 120.000 3.000
SPN C19 C20 H201 109.470 3.000
SPN C19 C20 H202 109.470 3.000
SPN C19 C20 C21 109.470 3.000
SPN H201 C20 H202 107.900 3.000
SPN H201 C20 C21 109.470 3.000
SPN H202 C20 C21 109.470 3.000
SPN C20 C21 H211 109.470 3.000
SPN C20 C21 H212 109.470 3.000
SPN C20 C21 C22 111.000 3.000
SPN H211 C21 H212 107.900 3.000
SPN H211 C21 C22 109.470 3.000
SPN H212 C21 C22 109.470 3.000
SPN C21 C22 H22 108.340 3.000
SPN C21 C22 CM7 111.000 3.000
SPN C21 C22 C23 109.470 3.000
SPN H22 C22 CM7 108.340 3.000
SPN H22 C22 C23 108.340 3.000
SPN CM7 C22 C23 111.000 3.000
SPN C22 CM7 HM73 109.470 3.000
SPN C22 CM7 HM72 109.470 3.000
SPN C22 CM7 HM71 109.470 3.000
SPN HM73 CM7 HM72 109.470 3.000
SPN HM73 CM7 HM71 109.470 3.000
SPN HM72 CM7 HM71 109.470 3.000
SPN C22 C23 H231 109.470 3.000
SPN C22 C23 H232 109.470 3.000
SPN C22 C23 C24 111.000 3.000
SPN H231 C23 H232 107.900 3.000
SPN H231 C23 C24 109.470 3.000
SPN H232 C23 C24 109.470 3.000
SPN C23 C24 H241 109.470 3.000
SPN C23 C24 H242 109.470 3.000
SPN C23 C24 C25 109.470 3.000
SPN H241 C24 H242 107.900 3.000
SPN H241 C24 C25 109.470 3.000
SPN H242 C24 C25 109.470 3.000
SPN C24 C25 H25 120.000 3.000
SPN C24 C25 C26 120.500 3.000
SPN H25 C25 C26 120.000 3.000
SPN C25 C26 CM8 120.000 3.000
SPN C25 C26 C27 120.000 3.000
SPN CM8 C26 C27 120.000 3.000
SPN C26 CM8 HM83 109.470 3.000
SPN C26 CM8 HM82 109.470 3.000
SPN C26 CM8 HM81 109.470 3.000
SPN HM83 CM8 HM82 109.470 3.000
SPN HM83 CM8 HM81 109.470 3.000
SPN HM82 CM8 HM81 109.470 3.000
SPN C26 C27 H271 109.470 3.000
SPN C26 C27 H272 109.470 3.000
SPN C26 C27 C28 109.470 3.000
SPN H271 C27 H272 107.900 3.000
SPN H271 C27 C28 109.470 3.000
SPN H272 C27 C28 109.470 3.000
SPN C27 C28 H281 109.470 3.000
SPN C27 C28 H282 109.470 3.000
SPN C27 C28 C29 109.470 3.000
SPN H281 C28 H282 107.900 3.000
SPN H281 C28 C29 109.470 3.000
SPN H282 C28 C29 109.470 3.000
SPN C28 C29 H29 120.000 3.000
SPN C28 C29 C30 120.500 3.000
SPN H29 C29 C30 120.000 3.000
SPN C29 C30 CMB 120.000 3.000
SPN C29 C30 CM9 120.000 3.000
SPN CMB C30 CM9 120.000 3.000
SPN C30 CMB HMB3 109.470 3.000
SPN C30 CMB HMB2 109.470 3.000
SPN C30 CMB HMB1 109.470 3.000
SPN HMB3 CMB HMB2 109.470 3.000
SPN HMB3 CMB HMB1 109.470 3.000
SPN HMB2 CMB HMB1 109.470 3.000
SPN C30 CM9 HM93 109.470 3.000
SPN C30 CM9 HM92 109.470 3.000
SPN C30 CM9 HM91 109.470 3.000
SPN HM93 CM9 HM92 109.470 3.000
SPN HM93 CM9 HM91 109.470 3.000
SPN HM92 CM9 HM91 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
SPN var_1 O2 C2 C1 O1 149.954 20.000 1
SPN var_2 C2 C1 CM2 HM21 -67.924 20.000 1
SPN var_3 C2 C1 CM1 HM11 70.024 20.000 1
SPN var_4 C2 C1 O1 CMA 178.754 20.000 1
SPN var_5 C1 O1 CMA HMA1 61.510 20.000 1
SPN var_6 O2 C2 C3 C4 0.068 20.000 3
SPN var_7 C2 C3 C4 C5 -117.572 20.000 1
SPN CONST_1 C3 C4 C5 C6 -173.073 0.000 0
SPN var_8 C4 C5 CM3 HM31 5.100 20.000 1
SPN var_9 C4 C5 C6 C7 90.060 20.000 3
SPN var_10 C5 C6 C7 C8 180.000 20.000 3
SPN var_11 C6 C7 C8 C9 127.312 20.000 1
SPN CONST_2 C7 C8 C9 C10 -173.251 0.000 0
SPN var_12 C8 C9 CM4 HM41 5.468 20.000 1
SPN var_13 C8 C9 C10 C11 89.921 20.000 3
SPN var_14 C9 C10 C11 C12 -179.964 20.000 3
SPN var_15 C10 C11 C12 C13 128.141 20.000 1
SPN CONST_3 C11 C12 C13 C14 175.717 0.000 0
SPN var_16 C12 C13 CM5 HM51 5.245 20.000 1
SPN var_17 C12 C13 C14 C15 89.979 20.000 3
SPN var_18 C13 C14 C15 C16 179.970 20.000 3
SPN var_19 C14 C15 C16 C17 -179.973 20.000 3
SPN var_20 C15 C16 C17 C18 -179.942 20.000 3
SPN var_21 C16 C17 C18 C19 90.001 20.000 3
SPN var_22 C17 C18 CM6 HM61 -123.381 20.000 1
SPN CONST_4 C17 C18 C19 C20 175.082 0.000 0
SPN var_23 C18 C19 C20 C21 124.904 20.000 1
SPN var_24 C19 C20 C21 C22 179.994 20.000 3
SPN var_25 C20 C21 C22 C23 -179.995 20.000 3
SPN var_26 C21 C22 CM7 HM71 -59.955 20.000 3
SPN var_27 C21 C22 C23 C24 179.965 20.000 3
SPN var_28 C22 C23 C24 C25 179.981 20.000 3
SPN var_29 C23 C24 C25 C26 -116.765 20.000 1
SPN CONST_5 C24 C25 C26 C27 -172.721 0.000 0
SPN var_30 C25 C26 CM8 HM81 3.873 20.000 1
SPN var_31 C25 C26 C27 C28 90.001 20.000 3
SPN var_32 C26 C27 C28 C29 180.000 20.000 3
SPN var_33 C27 C28 C29 C30 115.652 20.000 1
SPN CONST_6 C28 C29 C30 CM9 172.841 0.000 0
SPN var_34 C29 C30 CMB HMB1 -5.798 20.000 1
SPN var_35 C29 C30 CM9 HM91 179.962 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
SPN chir_01 C1 O1 CM1 CM2 negativ
SPN chir_02 C22 C21 CM7 C23 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
SPN plan-1 C2 0.020
SPN plan-1 C1 0.020
SPN plan-1 O2 0.020
SPN plan-1 C3 0.020
SPN plan-2 C4 0.020
SPN plan-2 C3 0.020
SPN plan-2 C5 0.020
SPN plan-2 H4 0.020
SPN plan-2 CM3 0.020
SPN plan-2 C6 0.020
SPN plan-3 C8 0.020
SPN plan-3 C7 0.020
SPN plan-3 C9 0.020
SPN plan-3 H8 0.020
SPN plan-3 CM4 0.020
SPN plan-3 C10 0.020
SPN plan-4 C12 0.020
SPN plan-4 C11 0.020
SPN plan-4 C13 0.020
SPN plan-4 H12 0.020
SPN plan-4 CM5 0.020
SPN plan-4 C14 0.020
SPN plan-5 C18 0.020
SPN plan-5 C17 0.020
SPN plan-5 CM6 0.020
SPN plan-5 C19 0.020
SPN plan-5 C20 0.020
SPN plan-5 H19 0.020
SPN plan-6 C25 0.020
SPN plan-6 C24 0.020
SPN plan-6 C26 0.020
SPN plan-6 H25 0.020
SPN plan-6 CM8 0.020
SPN plan-6 C27 0.020
SPN plan-7 C29 0.020
SPN plan-7 C28 0.020
SPN plan-7 C30 0.020
SPN plan-7 H29 0.020
SPN plan-7 CM9 0.020
SPN plan-7 CMB 0.020
# ------------------------------------------------------
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