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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
SP2 SP2 '3,4-DIHYDROSPHEROIDENE ' non-polymer 104 42 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SP2
#
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
SP2 CM9 C CH3 0.000 0.000 0.000 0.000
SP2 HM91 H H 0.000 -0.789 -0.078 -0.702
SP2 HM92 H H 0.000 -0.005 0.969 0.428
SP2 HM93 H H 0.000 0.925 -0.163 -0.491
SP2 C30 C C 0.000 -0.185 -1.031 1.083
SP2 CMB C CH3 0.000 0.879 -1.220 2.134
SP2 HMB3 H H 0.000 0.469 -1.029 3.092
SP2 HMB2 H H 0.000 1.241 -2.215 2.097
SP2 HMB1 H H 0.000 1.678 -0.548 1.953
SP2 C29 C C1 0.000 -1.271 -1.762 1.112
SP2 H29 H H 0.000 -1.347 -2.586 1.802
SP2 C28 C CH2 0.000 -2.414 -1.451 0.181
SP2 H281 H H 0.000 -2.176 -0.559 -0.402
SP2 H282 H H 0.000 -3.320 -1.272 0.765
SP2 C27 C CH2 0.000 -2.640 -2.634 -0.763
SP2 H271 H H 0.000 -2.877 -3.525 -0.179
SP2 H272 H H 0.000 -1.733 -2.812 -1.345
SP2 C26 C C 0.000 -3.783 -2.323 -1.695
SP2 CM8 C CH3 0.000 -5.192 -2.690 -1.306
SP2 HM83 H H 0.000 -5.285 -3.744 -1.264
SP2 HM82 H H 0.000 -5.416 -2.278 -0.356
SP2 HM81 H H 0.000 -5.869 -2.306 -2.025
SP2 C25 C C1 0.000 -3.552 -1.734 -2.841
SP2 H25 H H 0.000 -2.569 -1.352 -3.062
SP2 C24 C CH2 0.000 -4.661 -1.589 -3.850
SP2 H241 H H 0.000 -5.562 -2.077 -3.472
SP2 H242 H H 0.000 -4.361 -2.059 -4.789
SP2 C23 C CH2 0.000 -4.944 -0.105 -4.088
SP2 H231 H H 0.000 -4.042 0.381 -4.465
SP2 H232 H H 0.000 -5.243 0.363 -3.149
SP2 C22 C C 0.000 -6.053 0.038 -5.099
SP2 CM7 C CH3 0.000 -5.729 0.124 -6.568
SP2 HM73 H H 0.000 -5.167 1.002 -6.756
SP2 HM72 H H 0.000 -5.163 -0.724 -6.856
SP2 HM71 H H 0.000 -6.627 0.155 -7.128
SP2 C21 C C1 0.000 -7.326 0.091 -4.691
SP2 H21 H H 0.000 -7.553 0.144 -3.640
SP2 C20 C C1 0.000 -8.376 0.076 -5.644
SP2 H20 H H 0.000 -8.153 -0.060 -6.689
SP2 C19 C C1 0.000 -9.663 0.235 -5.238
SP2 H19 H H 0.000 -9.896 0.272 -4.187
SP2 C18 C C 0.000 -10.690 0.352 -6.190
SP2 CM6 C CH3 0.000 -10.354 0.418 -7.657
SP2 HM63 H H 0.000 -10.737 -0.439 -8.148
SP2 HM62 H H 0.000 -10.787 1.288 -8.081
SP2 HM61 H H 0.000 -9.303 0.453 -7.779
SP2 C17 C C1 0.000 -11.993 0.404 -5.786
SP2 H17 H H 0.000 -12.233 0.356 -4.737
SP2 C16 C C1 0.000 -13.018 0.521 -6.735
SP2 H16 H H 0.000 -12.778 0.569 -7.784
SP2 C15 C C1 0.000 -14.331 0.575 -6.327
SP2 H15 H H 0.000 -15.118 0.666 -7.057
SP2 C14 C C1 0.000 -14.644 0.513 -4.963
SP2 H14 H H 0.000 -13.856 0.507 -4.230
SP2 C13 C C 0.000 -15.959 0.461 -4.561
SP2 CM5 C CH3 0.000 -17.064 0.615 -5.574
SP2 HM53 H H 0.000 -16.713 1.183 -6.396
SP2 HM52 H H 0.000 -17.370 -0.341 -5.912
SP2 HM51 H H 0.000 -17.887 1.111 -5.128
SP2 C12 C C1 0.000 -16.269 0.266 -3.209
SP2 H12 H H 0.000 -15.480 0.156 -2.485
SP2 C11 C C1 0.000 -17.585 0.215 -2.806
SP2 H11 H H 0.000 -18.375 0.325 -3.530
SP2 C10 C C1 0.000 -17.896 0.018 -1.452
SP2 H10 H H 0.000 -17.110 -0.006 -0.717
SP2 C9 C C 0.000 -19.196 -0.141 -1.068
SP2 CM4 C CH3 0.000 -20.283 -0.242 -2.107
SP2 HM43 H H 0.000 -20.625 0.729 -2.357
SP2 HM42 H H 0.000 -19.901 -0.714 -2.976
SP2 HM41 H H 0.000 -21.089 -0.811 -1.723
SP2 C8 C C1 0.000 -19.521 -0.213 0.298
SP2 H8 H H 0.000 -18.744 -0.143 1.041
SP2 C7 C C1 0.000 -20.814 -0.371 0.682
SP2 H7 H H 0.000 -21.591 -0.442 -0.061
SP2 C6 C C1 0.000 -21.142 -0.444 2.058
SP2 H6 H H 0.000 -20.379 -0.291 2.802
SP2 C5 C C 0.000 -22.399 -0.702 2.433
SP2 CM3 C CH3 0.000 -23.442 -1.034 1.398
SP2 HM33 H H 0.000 -24.386 -1.139 1.867
SP2 HM32 H H 0.000 -23.490 -0.255 0.681
SP2 HM31 H H 0.000 -23.186 -1.941 0.915
SP2 C4 C CH2 0.000 -22.772 -0.661 3.893
SP2 H41 H H 0.000 -21.906 -0.938 4.498
SP2 H42 H H 0.000 -23.586 -1.365 4.080
SP2 C3 C CH2 0.000 -23.223 0.753 4.264
SP2 H31 H H 0.000 -24.089 1.030 3.658
SP2 H32 H H 0.000 -22.409 1.456 4.076
SP2 C2 C CH2 0.000 -23.603 0.794 5.746
SP2 H21A H H 0.000 -22.737 0.516 6.351
SP2 H22 H H 0.000 -24.416 0.090 5.933
SP2 C1 C CT 0.000 -24.054 2.208 6.117
SP2 CM2 C CH3 0.000 -24.433 2.249 7.599
SP2 HM23 H H 0.000 -23.640 1.852 8.179
SP2 HM22 H H 0.000 -24.616 3.251 7.890
SP2 HM21 H H 0.000 -25.307 1.671 7.757
SP2 CM1 C CH3 0.000 -22.913 3.192 5.856
SP2 HM13 H H 0.000 -23.147 4.129 6.290
SP2 HM12 H H 0.000 -22.019 2.819 6.285
SP2 HM11 H H 0.000 -22.779 3.311 4.812
SP2 O1 O O2 0.000 -25.187 2.570 5.326
SP2 CMA C CH3 0.000 -25.581 3.879 5.743
SP2 HMA3 H H 0.000 -25.800 3.869 6.779
SP2 HMA2 H H 0.000 -24.793 4.562 5.555
SP2 HMA1 H H 0.000 -26.442 4.178 5.204
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
SP2 CM9 n/a C30 START
SP2 HM91 CM9 . .
SP2 HM92 CM9 . .
SP2 HM93 CM9 . .
SP2 C30 CM9 C29 .
SP2 CMB C30 HMB1 .
SP2 HMB3 CMB . .
SP2 HMB2 CMB . .
SP2 HMB1 CMB . .
SP2 C29 C30 C28 .
SP2 H29 C29 . .
SP2 C28 C29 C27 .
SP2 H281 C28 . .
SP2 H282 C28 . .
SP2 C27 C28 C26 .
SP2 H271 C27 . .
SP2 H272 C27 . .
SP2 C26 C27 C25 .
SP2 CM8 C26 HM81 .
SP2 HM83 CM8 . .
SP2 HM82 CM8 . .
SP2 HM81 CM8 . .
SP2 C25 C26 C24 .
SP2 H25 C25 . .
SP2 C24 C25 C23 .
SP2 H241 C24 . .
SP2 H242 C24 . .
SP2 C23 C24 C22 .
SP2 H231 C23 . .
SP2 H232 C23 . .
SP2 C22 C23 C21 .
SP2 CM7 C22 HM71 .
SP2 HM73 CM7 . .
SP2 HM72 CM7 . .
SP2 HM71 CM7 . .
SP2 C21 C22 C20 .
SP2 H21 C21 . .
SP2 C20 C21 C19 .
SP2 H20 C20 . .
SP2 C19 C20 C18 .
SP2 H19 C19 . .
SP2 C18 C19 C17 .
SP2 CM6 C18 HM61 .
SP2 HM63 CM6 . .
SP2 HM62 CM6 . .
SP2 HM61 CM6 . .
SP2 C17 C18 C16 .
SP2 H17 C17 . .
SP2 C16 C17 C15 .
SP2 H16 C16 . .
SP2 C15 C16 C14 .
SP2 H15 C15 . .
SP2 C14 C15 C13 .
SP2 H14 C14 . .
SP2 C13 C14 C12 .
SP2 CM5 C13 HM51 .
SP2 HM53 CM5 . .
SP2 HM52 CM5 . .
SP2 HM51 CM5 . .
SP2 C12 C13 C11 .
SP2 H12 C12 . .
SP2 C11 C12 C10 .
SP2 H11 C11 . .
SP2 C10 C11 C9 .
SP2 H10 C10 . .
SP2 C9 C10 C8 .
SP2 CM4 C9 HM41 .
SP2 HM43 CM4 . .
SP2 HM42 CM4 . .
SP2 HM41 CM4 . .
SP2 C8 C9 C7 .
SP2 H8 C8 . .
SP2 C7 C8 C6 .
SP2 H7 C7 . .
SP2 C6 C7 C5 .
SP2 H6 C6 . .
SP2 C5 C6 C4 .
SP2 CM3 C5 HM31 .
SP2 HM33 CM3 . .
SP2 HM32 CM3 . .
SP2 HM31 CM3 . .
SP2 C4 C5 C3 .
SP2 H41 C4 . .
SP2 H42 C4 . .
SP2 C3 C4 C2 .
SP2 H31 C3 . .
SP2 H32 C3 . .
SP2 C2 C3 C1 .
SP2 H21A C2 . .
SP2 H22 C2 . .
SP2 C1 C2 O1 .
SP2 CM2 C1 HM21 .
SP2 HM23 CM2 . .
SP2 HM22 CM2 . .
SP2 HM21 CM2 . .
SP2 CM1 C1 HM11 .
SP2 HM13 CM1 . .
SP2 HM12 CM1 . .
SP2 HM11 CM1 . .
SP2 O1 C1 CMA .
SP2 CMA O1 HMA1 .
SP2 HMA3 CMA . .
SP2 HMA2 CMA . .
SP2 HMA1 CMA . 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
SP2 CMA O1 single 1.426 0.020
SP2 HMA1 CMA single 1.059 0.020
SP2 HMA2 CMA single 1.059 0.020
SP2 HMA3 CMA single 1.059 0.020
SP2 O1 C1 single 1.426 0.020
SP2 CM1 C1 single 1.524 0.020
SP2 CM2 C1 single 1.524 0.020
SP2 C1 C2 single 1.524 0.020
SP2 HM11 CM1 single 1.059 0.020
SP2 HM12 CM1 single 1.059 0.020
SP2 HM13 CM1 single 1.059 0.020
SP2 HM21 CM2 single 1.059 0.020
SP2 HM22 CM2 single 1.059 0.020
SP2 HM23 CM2 single 1.059 0.020
SP2 C2 C3 single 1.524 0.020
SP2 H21A C2 single 1.092 0.020
SP2 H22 C2 single 1.092 0.020
SP2 C3 C4 single 1.524 0.020
SP2 H31 C3 single 1.092 0.020
SP2 H32 C3 single 1.092 0.020
SP2 C4 C5 single 1.510 0.020
SP2 H41 C4 single 1.092 0.020
SP2 H42 C4 single 1.092 0.020
SP2 CM3 C5 single 1.500 0.020
SP2 C5 C6 double 1.340 0.020
SP2 HM31 CM3 single 1.059 0.020
SP2 HM32 CM3 single 1.059 0.020
SP2 HM33 CM3 single 1.059 0.020
SP2 C6 C7 single 1.460 0.020
SP2 H6 C6 single 1.077 0.020
SP2 C7 C8 double 1.330 0.020
SP2 H7 C7 single 1.077 0.020
SP2 C8 C9 single 1.475 0.020
SP2 H8 C8 single 1.077 0.020
SP2 CM4 C9 single 1.500 0.020
SP2 C9 C10 double 1.340 0.020
SP2 HM41 CM4 single 1.059 0.020
SP2 HM42 CM4 single 1.059 0.020
SP2 HM43 CM4 single 1.059 0.020
SP2 C10 C11 single 1.460 0.020
SP2 H10 C10 single 1.077 0.020
SP2 C11 C12 double 1.330 0.020
SP2 H11 C11 single 1.077 0.020
SP2 C12 C13 single 1.475 0.020
SP2 H12 C12 single 1.077 0.020
SP2 CM5 C13 single 1.500 0.020
SP2 C13 C14 double 1.340 0.020
SP2 HM51 CM5 single 1.059 0.020
SP2 HM52 CM5 single 1.059 0.020
SP2 HM53 CM5 single 1.059 0.020
SP2 C14 C15 single 1.460 0.020
SP2 H14 C14 single 1.077 0.020
SP2 C15 C16 double 1.330 0.020
SP2 H15 C15 single 1.077 0.020
SP2 C16 C17 single 1.460 0.020
SP2 H16 C16 single 1.077 0.020
SP2 C17 C18 double 1.340 0.020
SP2 H17 C17 single 1.077 0.020
SP2 CM6 C18 single 1.500 0.020
SP2 C18 C19 single 1.475 0.020
SP2 HM61 CM6 single 1.059 0.020
SP2 HM62 CM6 single 1.059 0.020
SP2 HM63 CM6 single 1.059 0.020
SP2 C19 C20 double 1.330 0.020
SP2 H19 C19 single 1.077 0.020
SP2 C20 C21 single 1.460 0.020
SP2 H20 C20 single 1.077 0.020
SP2 C21 C22 double 1.340 0.020
SP2 H21 C21 single 1.077 0.020
SP2 CM7 C22 single 1.500 0.020
SP2 C22 C23 single 1.510 0.020
SP2 HM71 CM7 single 1.059 0.020
SP2 HM72 CM7 single 1.059 0.020
SP2 HM73 CM7 single 1.059 0.020
SP2 C23 C24 single 1.524 0.020
SP2 H231 C23 single 1.092 0.020
SP2 H232 C23 single 1.092 0.020
SP2 C24 C25 single 1.510 0.020
SP2 H241 C24 single 1.092 0.020
SP2 H242 C24 single 1.092 0.020
SP2 C25 C26 double 1.340 0.020
SP2 H25 C25 single 1.077 0.020
SP2 CM8 C26 single 1.500 0.020
SP2 C26 C27 single 1.510 0.020
SP2 HM81 CM8 single 1.059 0.020
SP2 HM82 CM8 single 1.059 0.020
SP2 HM83 CM8 single 1.059 0.020
SP2 C27 C28 single 1.524 0.020
SP2 H271 C27 single 1.092 0.020
SP2 H272 C27 single 1.092 0.020
SP2 C28 C29 single 1.510 0.020
SP2 H281 C28 single 1.092 0.020
SP2 H282 C28 single 1.092 0.020
SP2 C29 C30 double 1.340 0.020
SP2 H29 C29 single 1.077 0.020
SP2 CMB C30 single 1.500 0.020
SP2 C30 CM9 single 1.500 0.020
SP2 HMB1 CMB single 1.059 0.020
SP2 HMB2 CMB single 1.059 0.020
SP2 HMB3 CMB single 1.059 0.020
SP2 HM91 CM9 single 1.059 0.020
SP2 HM92 CM9 single 1.059 0.020
SP2 HM93 CM9 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
SP2 HM91 CM9 HM92 109.470 3.000
SP2 HM91 CM9 HM93 109.470 3.000
SP2 HM92 CM9 HM93 109.470 3.000
SP2 HM91 CM9 C30 109.470 3.000
SP2 HM92 CM9 C30 109.470 3.000
SP2 HM93 CM9 C30 109.470 3.000
SP2 CM9 C30 CMB 120.000 3.000
SP2 CM9 C30 C29 120.000 3.000
SP2 CMB C30 C29 120.000 3.000
SP2 C30 CMB HMB3 109.470 3.000
SP2 C30 CMB HMB2 109.470 3.000
SP2 C30 CMB HMB1 109.470 3.000
SP2 HMB3 CMB HMB2 109.470 3.000
SP2 HMB3 CMB HMB1 109.470 3.000
SP2 HMB2 CMB HMB1 109.470 3.000
SP2 C30 C29 H29 120.000 3.000
SP2 C30 C29 C28 120.500 3.000
SP2 H29 C29 C28 120.000 3.000
SP2 C29 C28 H281 109.470 3.000
SP2 C29 C28 H282 109.470 3.000
SP2 C29 C28 C27 109.470 3.000
SP2 H281 C28 H282 107.900 3.000
SP2 H281 C28 C27 109.470 3.000
SP2 H282 C28 C27 109.470 3.000
SP2 C28 C27 H271 109.470 3.000
SP2 C28 C27 H272 109.470 3.000
SP2 C28 C27 C26 109.470 3.000
SP2 H271 C27 H272 107.900 3.000
SP2 H271 C27 C26 109.470 3.000
SP2 H272 C27 C26 109.470 3.000
SP2 C27 C26 CM8 120.000 3.000
SP2 C27 C26 C25 120.000 3.000
SP2 CM8 C26 C25 120.000 3.000
SP2 C26 CM8 HM83 109.470 3.000
SP2 C26 CM8 HM82 109.470 3.000
SP2 C26 CM8 HM81 109.470 3.000
SP2 HM83 CM8 HM82 109.470 3.000
SP2 HM83 CM8 HM81 109.470 3.000
SP2 HM82 CM8 HM81 109.470 3.000
SP2 C26 C25 H25 120.000 3.000
SP2 C26 C25 C24 120.500 3.000
SP2 H25 C25 C24 120.000 3.000
SP2 C25 C24 H241 109.470 3.000
SP2 C25 C24 H242 109.470 3.000
SP2 C25 C24 C23 109.470 3.000
SP2 H241 C24 H242 107.900 3.000
SP2 H241 C24 C23 109.470 3.000
SP2 H242 C24 C23 109.470 3.000
SP2 C24 C23 H231 109.470 3.000
SP2 C24 C23 H232 109.470 3.000
SP2 C24 C23 C22 109.470 3.000
SP2 H231 C23 H232 107.900 3.000
SP2 H231 C23 C22 109.470 3.000
SP2 H232 C23 C22 109.470 3.000
SP2 C23 C22 CM7 120.000 3.000
SP2 C23 C22 C21 120.000 3.000
SP2 CM7 C22 C21 120.000 3.000
SP2 C22 CM7 HM73 109.470 3.000
SP2 C22 CM7 HM72 109.470 3.000
SP2 C22 CM7 HM71 109.470 3.000
SP2 HM73 CM7 HM72 109.470 3.000
SP2 HM73 CM7 HM71 109.470 3.000
SP2 HM72 CM7 HM71 109.470 3.000
SP2 C22 C21 H21 120.000 3.000
SP2 C22 C21 C20 120.000 3.000
SP2 H21 C21 C20 120.000 3.000
SP2 C21 C20 H20 120.000 3.000
SP2 C21 C20 C19 120.000 3.000
SP2 H20 C20 C19 120.000 3.000
SP2 C20 C19 H19 120.000 3.000
SP2 C20 C19 C18 120.000 3.000
SP2 H19 C19 C18 120.000 3.000
SP2 C19 C18 CM6 120.000 3.000
SP2 C19 C18 C17 120.000 3.000
SP2 CM6 C18 C17 120.000 3.000
SP2 C18 CM6 HM63 109.470 3.000
SP2 C18 CM6 HM62 109.470 3.000
SP2 C18 CM6 HM61 109.470 3.000
SP2 HM63 CM6 HM62 109.470 3.000
SP2 HM63 CM6 HM61 109.470 3.000
SP2 HM62 CM6 HM61 109.470 3.000
SP2 C18 C17 H17 120.000 3.000
SP2 C18 C17 C16 120.000 3.000
SP2 H17 C17 C16 120.000 3.000
SP2 C17 C16 H16 120.000 3.000
SP2 C17 C16 C15 120.000 3.000
SP2 H16 C16 C15 120.000 3.000
SP2 C16 C15 H15 120.000 3.000
SP2 C16 C15 C14 120.000 3.000
SP2 H15 C15 C14 120.000 3.000
SP2 C15 C14 H14 120.000 3.000
SP2 C15 C14 C13 120.000 3.000
SP2 H14 C14 C13 120.000 3.000
SP2 C14 C13 CM5 120.000 3.000
SP2 C14 C13 C12 120.000 3.000
SP2 CM5 C13 C12 120.000 3.000
SP2 C13 CM5 HM53 109.470 3.000
SP2 C13 CM5 HM52 109.470 3.000
SP2 C13 CM5 HM51 109.470 3.000
SP2 HM53 CM5 HM52 109.470 3.000
SP2 HM53 CM5 HM51 109.470 3.000
SP2 HM52 CM5 HM51 109.470 3.000
SP2 C13 C12 H12 120.000 3.000
SP2 C13 C12 C11 120.000 3.000
SP2 H12 C12 C11 120.000 3.000
SP2 C12 C11 H11 120.000 3.000
SP2 C12 C11 C10 120.000 3.000
SP2 H11 C11 C10 120.000 3.000
SP2 C11 C10 H10 120.000 3.000
SP2 C11 C10 C9 120.000 3.000
SP2 H10 C10 C9 120.000 3.000
SP2 C10 C9 CM4 120.000 3.000
SP2 C10 C9 C8 120.000 3.000
SP2 CM4 C9 C8 120.000 3.000
SP2 C9 CM4 HM43 109.470 3.000
SP2 C9 CM4 HM42 109.470 3.000
SP2 C9 CM4 HM41 109.470 3.000
SP2 HM43 CM4 HM42 109.470 3.000
SP2 HM43 CM4 HM41 109.470 3.000
SP2 HM42 CM4 HM41 109.470 3.000
SP2 C9 C8 H8 120.000 3.000
SP2 C9 C8 C7 120.000 3.000
SP2 H8 C8 C7 120.000 3.000
SP2 C8 C7 H7 120.000 3.000
SP2 C8 C7 C6 120.000 3.000
SP2 H7 C7 C6 120.000 3.000
SP2 C7 C6 H6 120.000 3.000
SP2 C7 C6 C5 120.000 3.000
SP2 H6 C6 C5 120.000 3.000
SP2 C6 C5 CM3 120.000 3.000
SP2 C6 C5 C4 120.000 3.000
SP2 CM3 C5 C4 120.000 3.000
SP2 C5 CM3 HM33 109.470 3.000
SP2 C5 CM3 HM32 109.470 3.000
SP2 C5 CM3 HM31 109.470 3.000
SP2 HM33 CM3 HM32 109.470 3.000
SP2 HM33 CM3 HM31 109.470 3.000
SP2 HM32 CM3 HM31 109.470 3.000
SP2 C5 C4 H41 109.470 3.000
SP2 C5 C4 H42 109.470 3.000
SP2 C5 C4 C3 109.470 3.000
SP2 H41 C4 H42 107.900 3.000
SP2 H41 C4 C3 109.470 3.000
SP2 H42 C4 C3 109.470 3.000
SP2 C4 C3 H31 109.470 3.000
SP2 C4 C3 H32 109.470 3.000
SP2 C4 C3 C2 111.000 3.000
SP2 H31 C3 H32 107.900 3.000
SP2 H31 C3 C2 109.470 3.000
SP2 H32 C3 C2 109.470 3.000
SP2 C3 C2 H21A 109.470 3.000
SP2 C3 C2 H22 109.470 3.000
SP2 C3 C2 C1 111.000 3.000
SP2 H21A C2 H22 107.900 3.000
SP2 H21A C2 C1 109.470 3.000
SP2 H22 C2 C1 109.470 3.000
SP2 C2 C1 CM2 111.000 3.000
SP2 C2 C1 CM1 111.000 3.000
SP2 C2 C1 O1 109.470 3.000
SP2 CM2 C1 CM1 111.000 3.000
SP2 CM2 C1 O1 109.470 3.000
SP2 CM1 C1 O1 109.470 3.000
SP2 C1 CM2 HM23 109.470 3.000
SP2 C1 CM2 HM22 109.470 3.000
SP2 C1 CM2 HM21 109.470 3.000
SP2 HM23 CM2 HM22 109.470 3.000
SP2 HM23 CM2 HM21 109.470 3.000
SP2 HM22 CM2 HM21 109.470 3.000
SP2 C1 CM1 HM13 109.470 3.000
SP2 C1 CM1 HM12 109.470 3.000
SP2 C1 CM1 HM11 109.470 3.000
SP2 HM13 CM1 HM12 109.470 3.000
SP2 HM13 CM1 HM11 109.470 3.000
SP2 HM12 CM1 HM11 109.470 3.000
SP2 C1 O1 CMA 120.000 3.000
SP2 O1 CMA HMA3 109.470 3.000
SP2 O1 CMA HMA2 109.470 3.000
SP2 O1 CMA HMA1 109.470 3.000
SP2 HMA3 CMA HMA2 109.470 3.000
SP2 HMA3 CMA HMA1 109.470 3.000
SP2 HMA2 CMA HMA1 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
SP2 var_1 HM93 CM9 C30 C29 -126.106 20.000 1
SP2 var_2 CM9 C30 CMB HMB1 -0.068 20.000 1
SP2 CONST_1 CM9 C30 C29 C28 -8.210 0.000 0
SP2 var_3 C30 C29 C28 C27 117.215 20.000 1
SP2 var_4 C29 C28 C27 C26 180.000 20.000 3
SP2 var_5 C28 C27 C26 C25 89.967 20.000 3
SP2 var_6 C27 C26 CM8 HM81 173.916 20.000 1
SP2 CONST_2 C27 C26 C25 C24 171.774 0.000 0
SP2 var_7 C26 C25 C24 C23 117.216 20.000 1
SP2 var_8 C25 C24 C23 C22 179.983 20.000 3
SP2 var_9 C24 C23 C22 C21 90.038 20.000 3
SP2 var_10 C23 C22 CM7 HM71 176.183 20.000 1
SP2 CONST_3 C23 C22 C21 C20 -173.039 0.000 0
SP2 var_11 C22 C21 C20 C19 -174.844 20.000 1
SP2 CONST_4 C21 C20 C19 C18 173.826 0.000 0
SP2 var_12 C20 C19 C18 C17 174.807 20.000 1
SP2 var_13 C19 C18 CM6 HM61 -5.106 20.000 1
SP2 CONST_5 C19 C18 C17 C16 179.950 0.000 0
SP2 var_14 C18 C17 C16 C15 -179.965 20.000 1
SP2 CONST_6 C17 C16 C15 C14 -0.016 0.000 0
SP2 var_15 C16 C15 C14 C13 -174.873 20.000 1
SP2 CONST_7 C15 C14 C13 C12 173.682 0.000 0
SP2 var_16 C14 C13 CM5 HM51 -146.474 20.000 1
SP2 var_17 C14 C13 C12 C11 179.946 20.000 1
SP2 CONST_8 C13 C12 C11 C10 179.970 0.000 0
SP2 var_18 C12 C11 C10 C9 -174.667 20.000 1
SP2 CONST_9 C11 C10 C9 C8 -174.081 0.000 0
SP2 var_19 C10 C9 CM4 HM41 152.332 20.000 1
SP2 var_20 C10 C9 C8 C7 179.971 20.000 1
SP2 CONST_10 C9 C8 C7 C6 179.999 0.000 0
SP2 var_21 C8 C7 C6 C5 -174.873 20.000 1
SP2 CONST_11 C7 C6 C5 C4 -174.697 0.000 0
SP2 var_22 C6 C5 CM3 HM31 64.025 20.000 1
SP2 var_23 C6 C5 C4 C3 90.039 20.000 3
SP2 var_24 C5 C4 C3 C2 179.992 20.000 3
SP2 var_25 C4 C3 C2 C1 180.000 20.000 3
SP2 var_26 C3 C2 C1 O1 60.001 20.000 1
SP2 var_27 C2 C1 CM2 HM21 -67.810 20.000 1
SP2 var_28 C2 C1 CM1 HM11 71.367 20.000 1
SP2 var_29 C2 C1 O1 CMA 178.450 20.000 1
SP2 var_30 C1 O1 CMA HMA1 -178.060 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
SP2 chir_01 C1 O1 CM1 CM2 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
SP2 plan-1 C5 0.020
SP2 plan-1 C4 0.020
SP2 plan-1 CM3 0.020
SP2 plan-1 C6 0.020
SP2 plan-1 C7 0.020
SP2 plan-1 H6 0.020
SP2 plan-1 H7 0.020
SP2 plan-2 C7 0.020
SP2 plan-2 C6 0.020
SP2 plan-2 C8 0.020
SP2 plan-2 H7 0.020
SP2 plan-2 C9 0.020
SP2 plan-2 H8 0.020
SP2 plan-2 H6 0.020
SP2 plan-3 C9 0.020
SP2 plan-3 C8 0.020
SP2 plan-3 CM4 0.020
SP2 plan-3 C10 0.020
SP2 plan-3 C11 0.020
SP2 plan-3 H10 0.020
SP2 plan-3 H8 0.020
SP2 plan-3 H11 0.020
SP2 plan-4 C11 0.020
SP2 plan-4 C10 0.020
SP2 plan-4 C12 0.020
SP2 plan-4 H11 0.020
SP2 plan-4 C13 0.020
SP2 plan-4 H12 0.020
SP2 plan-4 H10 0.020
SP2 plan-5 C13 0.020
SP2 plan-5 C12 0.020
SP2 plan-5 CM5 0.020
SP2 plan-5 C14 0.020
SP2 plan-5 C15 0.020
SP2 plan-5 H14 0.020
SP2 plan-5 H12 0.020
SP2 plan-5 H15 0.020
SP2 plan-6 C15 0.020
SP2 plan-6 C14 0.020
SP2 plan-6 C16 0.020
SP2 plan-6 H15 0.020
SP2 plan-6 C17 0.020
SP2 plan-6 H16 0.020
SP2 plan-6 H14 0.020
SP2 plan-6 H17 0.020
SP2 plan-7 C17 0.020
SP2 plan-7 C16 0.020
SP2 plan-7 C18 0.020
SP2 plan-7 H17 0.020
SP2 plan-7 CM6 0.020
SP2 plan-7 C19 0.020
SP2 plan-7 H16 0.020
SP2 plan-7 H19 0.020
SP2 plan-8 C19 0.020
SP2 plan-8 C18 0.020
SP2 plan-8 C20 0.020
SP2 plan-8 H19 0.020
SP2 plan-8 C21 0.020
SP2 plan-8 H20 0.020
SP2 plan-8 H21 0.020
SP2 plan-9 C21 0.020
SP2 plan-9 C20 0.020
SP2 plan-9 C22 0.020
SP2 plan-9 H21 0.020
SP2 plan-9 CM7 0.020
SP2 plan-9 C23 0.020
SP2 plan-9 H20 0.020
SP2 plan-10 C25 0.020
SP2 plan-10 C24 0.020
SP2 plan-10 C26 0.020
SP2 plan-10 H25 0.020
SP2 plan-10 CM8 0.020
SP2 plan-10 C27 0.020
SP2 plan-11 C29 0.020
SP2 plan-11 C28 0.020
SP2 plan-11 C30 0.020
SP2 plan-11 H29 0.020
SP2 plan-11 CMB 0.020
SP2 plan-11 CM9 0.020
# ------------------------------------------------------
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