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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
RPA RPA 'RHODOPINAL GLUCOSIDE ' non-polymer 119 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RPA
#
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
RPA O11 O OH1 0.000 0.000 0.000 0.000
RPA HM61 H H 0.000 0.279 0.850 -0.367
RPA CM6 C CH2 0.000 0.005 -0.989 -1.032
RPA HM62 H H 0.000 1.012 -1.080 -1.443
RPA HM63 H H 0.000 -0.685 -0.690 -1.824
RPA C18 C C 0.000 -0.428 -2.314 -0.461
RPA C19 C C1 0.000 0.463 -3.389 -0.437
RPA H19 H H 0.000 0.126 -4.360 -0.114
RPA C20 C C1 0.000 1.774 -3.208 -0.827
RPA H20 H H 0.000 2.138 -2.219 -1.051
RPA C21 C C1 0.000 2.632 -4.307 -0.931
RPA H21 H H 0.000 2.249 -5.303 -0.787
RPA C22 C C 0.000 3.966 -4.116 -1.218
RPA C23 C C1 0.000 4.808 -5.218 -1.404
RPA H23 H H 0.000 4.412 -6.217 -1.323
RPA C24 C C1 0.000 6.141 -5.027 -1.691
RPA H24 H H 0.000 6.537 -4.028 -1.771
RPA C25 C C1 0.000 6.983 -6.131 -1.878
RPA H25 H H 0.000 6.571 -7.126 -1.888
RPA C26 C C 0.000 8.325 -5.946 -2.048
RPA C27 C C1 0.000 9.148 -7.035 -2.381
RPA H27 H H 0.000 8.720 -8.016 -2.502
RPA C28 C C1 0.000 10.485 -6.851 -2.550
RPA H28 H H 0.000 10.913 -5.870 -2.429
RPA C29 C C1 0.000 11.315 -7.950 -2.885
RPA H29 H H 0.000 10.878 -8.913 -3.087
RPA C30 C C 0.000 12.641 -7.790 -2.950
RPA CM0 C CH3 0.000 13.263 -6.479 -2.547
RPA HM03 H H 0.000 14.318 -6.562 -2.579
RPA HM02 H H 0.000 12.949 -5.718 -3.215
RPA HM01 H H 0.000 12.959 -6.230 -1.563
RPA CM9 C CH3 0.000 13.513 -8.923 -3.424
RPA HM93 H H 0.000 13.387 -9.759 -2.785
RPA HM92 H H 0.000 13.239 -9.191 -4.412
RPA HM91 H H 0.000 14.528 -8.619 -3.411
RPA CM8 C CH3 0.000 8.923 -4.573 -1.880
RPA HM83 H H 0.000 8.986 -4.096 -2.823
RPA HM82 H H 0.000 8.313 -3.997 -1.234
RPA HM81 H H 0.000 9.894 -4.658 -1.463
RPA CM7 C CH3 0.000 4.521 -2.719 -1.330
RPA HM73 H H 0.000 5.290 -2.700 -2.058
RPA HM72 H H 0.000 3.748 -2.053 -1.617
RPA HM71 H H 0.000 4.915 -2.417 -0.394
RPA C17 C C1 0.000 -1.707 -2.464 0.038
RPA H17 H H 0.000 -2.017 -3.412 0.446
RPA C16 C C1 0.000 -2.598 -1.390 0.014
RPA H16 H H 0.000 -2.289 -0.443 -0.394
RPA C15 C C1 0.000 -3.876 -1.541 0.514
RPA H15 H H 0.000 -4.185 -2.488 0.923
RPA C14 C C1 0.000 -4.768 -0.465 0.489
RPA H14 H H 0.000 -4.458 0.482 0.080
RPA C13 C C 0.000 -6.045 -0.615 0.989
RPA CM5 C CH3 0.000 -6.478 -1.941 1.560
RPA HM53 H H 0.000 -6.332 -2.703 0.838
RPA HM52 H H 0.000 -5.904 -2.160 2.423
RPA HM51 H H 0.000 -7.504 -1.896 1.822
RPA C12 C C1 0.000 -6.936 0.460 0.965
RPA H12 H H 0.000 -6.599 1.431 0.643
RPA C11 C C1 0.000 -8.245 0.280 1.354
RPA H11 H H 0.000 -8.609 -0.709 1.577
RPA C10 C C1 0.000 -9.105 1.381 1.459
RPA H10 H H 0.000 -8.742 2.370 1.235
RPA C9 C C 0.000 -10.402 1.202 1.845
RPA CM4 C CH3 0.000 -10.910 -0.182 2.158
RPA HM43 H H 0.000 -10.882 -0.778 1.282
RPA HM42 H H 0.000 -10.299 -0.624 2.903
RPA HM41 H H 0.000 -11.907 -0.123 2.511
RPA C8 C C1 0.000 -11.263 2.306 1.950
RPA H8 H H 0.000 -10.928 3.281 1.639
RPA C7 C C1 0.000 -12.520 2.145 2.443
RPA H7 H H 0.000 -12.820 1.194 2.850
RPA C6 C C1 0.000 -13.434 3.227 2.423
RPA H6 H H 0.000 -13.107 4.202 2.101
RPA C5 C C 0.000 -14.702 3.039 2.802
RPA CM3 C CH3 0.000 -15.128 1.712 3.372
RPA HM33 H H 0.000 -15.405 1.834 4.387
RPA HM32 H H 0.000 -15.955 1.339 2.824
RPA HM31 H H 0.000 -14.324 1.024 3.307
RPA C4 C CH2 0.000 -15.705 4.154 2.659
RPA H41 H H 0.000 -15.196 5.116 2.757
RPA H42 H H 0.000 -16.464 4.063 3.439
RPA C3 C CH2 0.000 -16.372 4.067 1.284
RPA H31 H H 0.000 -16.880 3.105 1.186
RPA H32 H H 0.000 -15.612 4.157 0.505
RPA C2 C CH2 0.000 -17.391 5.200 1.139
RPA H21A H H 0.000 -16.882 6.161 1.238
RPA H22 H H 0.000 -18.149 5.109 1.919
RPA C1 C CT 0.000 -18.058 5.113 -0.236
RPA CM1 C CH3 0.000 -18.770 3.767 -0.373
RPA HM13 H H 0.000 -19.357 3.588 0.491
RPA HM12 H H 0.000 -19.396 3.783 -1.227
RPA HM11 H H 0.000 -18.051 2.995 -0.476
RPA CM2 C CH3 0.000 -19.075 6.246 -0.381
RPA HM23 H H 0.000 -19.665 6.084 -1.246
RPA HM22 H H 0.000 -19.702 6.270 0.473
RPA HM21 H H 0.000 -18.566 7.170 -0.470
RPA "O1'" O O2 0.000 -17.063 5.233 -1.254
RPA "C1'" C CH1 0.000 -17.713 4.960 -2.498
RPA "H1'" H H 0.000 -18.639 5.548 -2.563
RPA "O5'" O O2 0.000 -18.028 3.571 -2.573
RPA "C5'" C CH1 0.000 -18.828 3.373 -3.737
RPA "H5'" H H 0.000 -19.679 4.068 -3.718
RPA "C6'" C CH2 0.000 -19.348 1.935 -3.757
RPA "H6'1" H H 0.000 -18.503 1.243 -3.776
RPA "H6'2" H H 0.000 -19.961 1.783 -4.648
RPA "O6'" O OH1 0.000 -20.136 1.696 -2.589
RPA "HO6'" H H 0.000 -20.464 0.787 -2.603
RPA "C4'" C CH1 0.000 -17.991 3.628 -4.992
RPA "H4'" H H 0.000 -17.127 2.949 -5.003
RPA "O4'" O OH1 0.000 -18.792 3.400 -6.154
RPA "HO4'" H H 0.000 -18.262 3.562 -6.946
RPA "C3'" C CH1 0.000 -17.503 5.080 -4.980
RPA "H3'" H H 0.000 -18.361 5.760 -5.076
RPA "O3'" O OH1 0.000 -16.600 5.291 -6.067
RPA "HO3'" H H 0.000 -16.294 6.208 -6.058
RPA "C2'" C CH1 0.000 -16.784 5.344 -3.652
RPA "H2'" H H 0.000 -15.868 4.739 -3.603
RPA "O2'" O OH1 0.000 -16.449 6.729 -3.556
RPA "HO2'" H H 0.000 -15.996 6.893 -2.718
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
RPA O11 n/a CM6 START
RPA HM61 O11 . .
RPA CM6 O11 C18 .
RPA HM62 CM6 . .
RPA HM63 CM6 . .
RPA C18 CM6 C17 .
RPA C19 C18 C20 .
RPA H19 C19 . .
RPA C20 C19 C21 .
RPA H20 C20 . .
RPA C21 C20 C22 .
RPA H21 C21 . .
RPA C22 C21 CM7 .
RPA C23 C22 C24 .
RPA H23 C23 . .
RPA C24 C23 C25 .
RPA H24 C24 . .
RPA C25 C24 C26 .
RPA H25 C25 . .
RPA C26 C25 CM8 .
RPA C27 C26 C28 .
RPA H27 C27 . .
RPA C28 C27 C29 .
RPA H28 C28 . .
RPA C29 C28 C30 .
RPA H29 C29 . .
RPA C30 C29 CM9 .
RPA CM0 C30 HM01 .
RPA HM03 CM0 . .
RPA HM02 CM0 . .
RPA HM01 CM0 . .
RPA CM9 C30 HM91 .
RPA HM93 CM9 . .
RPA HM92 CM9 . .
RPA HM91 CM9 . .
RPA CM8 C26 HM81 .
RPA HM83 CM8 . .
RPA HM82 CM8 . .
RPA HM81 CM8 . .
RPA CM7 C22 HM71 .
RPA HM73 CM7 . .
RPA HM72 CM7 . .
RPA HM71 CM7 . .
RPA C17 C18 C16 .
RPA H17 C17 . .
RPA C16 C17 C15 .
RPA H16 C16 . .
RPA C15 C16 C14 .
RPA H15 C15 . .
RPA C14 C15 C13 .
RPA H14 C14 . .
RPA C13 C14 C12 .
RPA CM5 C13 HM51 .
RPA HM53 CM5 . .
RPA HM52 CM5 . .
RPA HM51 CM5 . .
RPA C12 C13 C11 .
RPA H12 C12 . .
RPA C11 C12 C10 .
RPA H11 C11 . .
RPA C10 C11 C9 .
RPA H10 C10 . .
RPA C9 C10 C8 .
RPA CM4 C9 HM41 .
RPA HM43 CM4 . .
RPA HM42 CM4 . .
RPA HM41 CM4 . .
RPA C8 C9 C7 .
RPA H8 C8 . .
RPA C7 C8 C6 .
RPA H7 C7 . .
RPA C6 C7 C5 .
RPA H6 C6 . .
RPA C5 C6 C4 .
RPA CM3 C5 HM31 .
RPA HM33 CM3 . .
RPA HM32 CM3 . .
RPA HM31 CM3 . .
RPA C4 C5 C3 .
RPA H41 C4 . .
RPA H42 C4 . .
RPA C3 C4 C2 .
RPA H31 C3 . .
RPA H32 C3 . .
RPA C2 C3 C1 .
RPA H21A C2 . .
RPA H22 C2 . .
RPA C1 C2 "O1'" .
RPA CM1 C1 HM11 .
RPA HM13 CM1 . .
RPA HM12 CM1 . .
RPA HM11 CM1 . .
RPA CM2 C1 HM21 .
RPA HM23 CM2 . .
RPA HM22 CM2 . .
RPA HM21 CM2 . .
RPA "O1'" C1 "C1'" .
RPA "C1'" "O1'" "O5'" .
RPA "H1'" "C1'" . .
RPA "O5'" "C1'" "C5'" .
RPA "C5'" "O5'" "C4'" .
RPA "H5'" "C5'" . .
RPA "C6'" "C5'" "O6'" .
RPA "H6'1" "C6'" . .
RPA "H6'2" "C6'" . .
RPA "O6'" "C6'" "HO6'" .
RPA "HO6'" "O6'" . .
RPA "C4'" "C5'" "C3'" .
RPA "H4'" "C4'" . .
RPA "O4'" "C4'" "HO4'" .
RPA "HO4'" "O4'" . .
RPA "C3'" "C4'" "C2'" .
RPA "H3'" "C3'" . .
RPA "O3'" "C3'" "HO3'" .
RPA "HO3'" "O3'" . .
RPA "C2'" "C3'" "O2'" .
RPA "H2'" "C2'" . .
RPA "O2'" "C2'" "HO2'" .
RPA "HO2'" "O2'" . END
RPA "C1'" "C2'" . 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
RPA "C1'" "C2'" single 1.524 0.020
RPA "C1'" "O1'" single 1.426 0.020
RPA "O5'" "C1'" single 1.426 0.020
RPA "H1'" "C1'" single 1.099 0.020
RPA "C2'" "C3'" single 1.524 0.020
RPA "O2'" "C2'" single 1.432 0.020
RPA "H2'" "C2'" single 1.099 0.020
RPA "C3'" "C4'" single 1.524 0.020
RPA "O3'" "C3'" single 1.432 0.020
RPA "H3'" "C3'" single 1.099 0.020
RPA "C4'" "C5'" single 1.524 0.020
RPA "O4'" "C4'" single 1.432 0.020
RPA "H4'" "C4'" single 1.099 0.020
RPA "C6'" "C5'" single 1.524 0.020
RPA "C5'" "O5'" single 1.426 0.020
RPA "H5'" "C5'" single 1.099 0.020
RPA "O6'" "C6'" single 1.432 0.020
RPA "H6'1" "C6'" single 1.092 0.020
RPA "H6'2" "C6'" single 1.092 0.020
RPA "O1'" C1 single 1.426 0.020
RPA "HO2'" "O2'" single 0.967 0.020
RPA "HO3'" "O3'" single 0.967 0.020
RPA "HO4'" "O4'" single 0.967 0.020
RPA "HO6'" "O6'" single 0.967 0.020
RPA CM1 C1 single 1.524 0.020
RPA CM2 C1 single 1.524 0.020
RPA C1 C2 single 1.524 0.020
RPA HM11 CM1 single 1.059 0.020
RPA HM12 CM1 single 1.059 0.020
RPA HM13 CM1 single 1.059 0.020
RPA HM21 CM2 single 1.059 0.020
RPA HM22 CM2 single 1.059 0.020
RPA HM23 CM2 single 1.059 0.020
RPA C2 C3 single 1.524 0.020
RPA H21A C2 single 1.092 0.020
RPA H22 C2 single 1.092 0.020
RPA C3 C4 single 1.524 0.020
RPA H31 C3 single 1.092 0.020
RPA H32 C3 single 1.092 0.020
RPA C4 C5 single 1.510 0.020
RPA H41 C4 single 1.092 0.020
RPA H42 C4 single 1.092 0.020
RPA CM3 C5 single 1.500 0.020
RPA C5 C6 double 1.340 0.020
RPA HM31 CM3 single 1.059 0.020
RPA HM32 CM3 single 1.059 0.020
RPA HM33 CM3 single 1.059 0.020
RPA C6 C7 single 1.460 0.020
RPA H6 C6 single 1.077 0.020
RPA C7 C8 double 1.330 0.020
RPA H7 C7 single 1.077 0.020
RPA C8 C9 single 1.475 0.020
RPA H8 C8 single 1.077 0.020
RPA CM4 C9 single 1.500 0.020
RPA C9 C10 double 1.340 0.020
RPA HM41 CM4 single 1.059 0.020
RPA HM42 CM4 single 1.059 0.020
RPA HM43 CM4 single 1.059 0.020
RPA C10 C11 single 1.460 0.020
RPA H10 C10 single 1.077 0.020
RPA C11 C12 double 1.330 0.020
RPA H11 C11 single 1.077 0.020
RPA C12 C13 single 1.475 0.020
RPA H12 C12 single 1.077 0.020
RPA CM5 C13 single 1.500 0.020
RPA C13 C14 double 1.340 0.020
RPA HM51 CM5 single 1.059 0.020
RPA HM52 CM5 single 1.059 0.020
RPA HM53 CM5 single 1.059 0.020
RPA C14 C15 single 1.460 0.020
RPA H14 C14 single 1.077 0.020
RPA C15 C16 double 1.330 0.020
RPA H15 C15 single 1.077 0.020
RPA C16 C17 single 1.460 0.020
RPA H16 C16 single 1.077 0.020
RPA C17 C18 double 1.340 0.020
RPA H17 C17 single 1.077 0.020
RPA C18 CM6 single 1.510 0.020
RPA C19 C18 single 1.475 0.020
RPA CM6 O11 single 1.432 0.020
RPA HM62 CM6 single 1.092 0.020
RPA HM63 CM6 single 1.092 0.020
RPA C20 C19 double 1.330 0.020
RPA H19 C19 single 1.077 0.020
RPA C21 C20 single 1.460 0.020
RPA H20 C20 single 1.077 0.020
RPA C22 C21 double 1.340 0.020
RPA H21 C21 single 1.077 0.020
RPA CM7 C22 single 1.500 0.020
RPA C23 C22 single 1.475 0.020
RPA HM71 CM7 single 1.059 0.020
RPA HM72 CM7 single 1.059 0.020
RPA HM73 CM7 single 1.059 0.020
RPA C24 C23 double 1.330 0.020
RPA H23 C23 single 1.077 0.020
RPA C25 C24 single 1.460 0.020
RPA H24 C24 single 1.077 0.020
RPA C26 C25 double 1.340 0.020
RPA H25 C25 single 1.077 0.020
RPA CM8 C26 single 1.500 0.020
RPA C27 C26 single 1.475 0.020
RPA HM81 CM8 single 1.059 0.020
RPA HM82 CM8 single 1.059 0.020
RPA HM83 CM8 single 1.059 0.020
RPA C28 C27 double 1.330 0.020
RPA H27 C27 single 1.077 0.020
RPA C29 C28 single 1.460 0.020
RPA H28 C28 single 1.077 0.020
RPA C30 C29 double 1.340 0.020
RPA H29 C29 single 1.077 0.020
RPA CM9 C30 single 1.500 0.020
RPA CM0 C30 single 1.500 0.020
RPA HM91 CM9 single 1.059 0.020
RPA HM92 CM9 single 1.059 0.020
RPA HM93 CM9 single 1.059 0.020
RPA HM01 CM0 single 1.059 0.020
RPA HM02 CM0 single 1.059 0.020
RPA HM03 CM0 single 1.059 0.020
RPA HM61 O11 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
RPA HM61 O11 CM6 109.470 3.000
RPA O11 CM6 HM62 109.470 3.000
RPA O11 CM6 HM63 109.470 3.000
RPA O11 CM6 C18 109.500 3.000
RPA HM62 CM6 HM63 107.900 3.000
RPA HM62 CM6 C18 109.470 3.000
RPA HM63 CM6 C18 109.470 3.000
RPA CM6 C18 C19 120.000 3.000
RPA CM6 C18 C17 120.000 3.000
RPA C19 C18 C17 120.000 3.000
RPA C18 C19 H19 120.000 3.000
RPA C18 C19 C20 120.000 3.000
RPA H19 C19 C20 120.000 3.000
RPA C19 C20 H20 120.000 3.000
RPA C19 C20 C21 120.000 3.000
RPA H20 C20 C21 120.000 3.000
RPA C20 C21 H21 120.000 3.000
RPA C20 C21 C22 120.000 3.000
RPA H21 C21 C22 120.000 3.000
RPA C21 C22 C23 120.000 3.000
RPA C21 C22 CM7 120.000 3.000
RPA C23 C22 CM7 120.000 3.000
RPA C22 C23 H23 120.000 3.000
RPA C22 C23 C24 120.000 3.000
RPA H23 C23 C24 120.000 3.000
RPA C23 C24 H24 120.000 3.000
RPA C23 C24 C25 120.000 3.000
RPA H24 C24 C25 120.000 3.000
RPA C24 C25 H25 120.000 3.000
RPA C24 C25 C26 120.000 3.000
RPA H25 C25 C26 120.000 3.000
RPA C25 C26 C27 120.000 3.000
RPA C25 C26 CM8 120.000 3.000
RPA C27 C26 CM8 120.000 3.000
RPA C26 C27 H27 120.000 3.000
RPA C26 C27 C28 120.000 3.000
RPA H27 C27 C28 120.000 3.000
RPA C27 C28 H28 120.000 3.000
RPA C27 C28 C29 120.000 3.000
RPA H28 C28 C29 120.000 3.000
RPA C28 C29 H29 120.000 3.000
RPA C28 C29 C30 120.000 3.000
RPA H29 C29 C30 120.000 3.000
RPA C29 C30 CM0 120.000 3.000
RPA C29 C30 CM9 120.000 3.000
RPA CM0 C30 CM9 120.000 3.000
RPA C30 CM0 HM03 109.470 3.000
RPA C30 CM0 HM02 109.470 3.000
RPA C30 CM0 HM01 109.470 3.000
RPA HM03 CM0 HM02 109.470 3.000
RPA HM03 CM0 HM01 109.470 3.000
RPA HM02 CM0 HM01 109.470 3.000
RPA C30 CM9 HM93 109.470 3.000
RPA C30 CM9 HM92 109.470 3.000
RPA C30 CM9 HM91 109.470 3.000
RPA HM93 CM9 HM92 109.470 3.000
RPA HM93 CM9 HM91 109.470 3.000
RPA HM92 CM9 HM91 109.470 3.000
RPA C26 CM8 HM83 109.470 3.000
RPA C26 CM8 HM82 109.470 3.000
RPA C26 CM8 HM81 109.470 3.000
RPA HM83 CM8 HM82 109.470 3.000
RPA HM83 CM8 HM81 109.470 3.000
RPA HM82 CM8 HM81 109.470 3.000
RPA C22 CM7 HM73 109.470 3.000
RPA C22 CM7 HM72 109.470 3.000
RPA C22 CM7 HM71 109.470 3.000
RPA HM73 CM7 HM72 109.470 3.000
RPA HM73 CM7 HM71 109.470 3.000
RPA HM72 CM7 HM71 109.470 3.000
RPA C18 C17 H17 120.000 3.000
RPA C18 C17 C16 120.000 3.000
RPA H17 C17 C16 120.000 3.000
RPA C17 C16 H16 120.000 3.000
RPA C17 C16 C15 120.000 3.000
RPA H16 C16 C15 120.000 3.000
RPA C16 C15 H15 120.000 3.000
RPA C16 C15 C14 120.000 3.000
RPA H15 C15 C14 120.000 3.000
RPA C15 C14 H14 120.000 3.000
RPA C15 C14 C13 120.000 3.000
RPA H14 C14 C13 120.000 3.000
RPA C14 C13 CM5 120.000 3.000
RPA C14 C13 C12 120.000 3.000
RPA CM5 C13 C12 120.000 3.000
RPA C13 CM5 HM53 109.470 3.000
RPA C13 CM5 HM52 109.470 3.000
RPA C13 CM5 HM51 109.470 3.000
RPA HM53 CM5 HM52 109.470 3.000
RPA HM53 CM5 HM51 109.470 3.000
RPA HM52 CM5 HM51 109.470 3.000
RPA C13 C12 H12 120.000 3.000
RPA C13 C12 C11 120.000 3.000
RPA H12 C12 C11 120.000 3.000
RPA C12 C11 H11 120.000 3.000
RPA C12 C11 C10 120.000 3.000
RPA H11 C11 C10 120.000 3.000
RPA C11 C10 H10 120.000 3.000
RPA C11 C10 C9 120.000 3.000
RPA H10 C10 C9 120.000 3.000
RPA C10 C9 CM4 120.000 3.000
RPA C10 C9 C8 120.000 3.000
RPA CM4 C9 C8 120.000 3.000
RPA C9 CM4 HM43 109.470 3.000
RPA C9 CM4 HM42 109.470 3.000
RPA C9 CM4 HM41 109.470 3.000
RPA HM43 CM4 HM42 109.470 3.000
RPA HM43 CM4 HM41 109.470 3.000
RPA HM42 CM4 HM41 109.470 3.000
RPA C9 C8 H8 120.000 3.000
RPA C9 C8 C7 120.000 3.000
RPA H8 C8 C7 120.000 3.000
RPA C8 C7 H7 120.000 3.000
RPA C8 C7 C6 120.000 3.000
RPA H7 C7 C6 120.000 3.000
RPA C7 C6 H6 120.000 3.000
RPA C7 C6 C5 120.000 3.000
RPA H6 C6 C5 120.000 3.000
RPA C6 C5 CM3 120.000 3.000
RPA C6 C5 C4 120.000 3.000
RPA CM3 C5 C4 120.000 3.000
RPA C5 CM3 HM33 109.470 3.000
RPA C5 CM3 HM32 109.470 3.000
RPA C5 CM3 HM31 109.470 3.000
RPA HM33 CM3 HM32 109.470 3.000
RPA HM33 CM3 HM31 109.470 3.000
RPA HM32 CM3 HM31 109.470 3.000
RPA C5 C4 H41 109.470 3.000
RPA C5 C4 H42 109.470 3.000
RPA C5 C4 C3 109.470 3.000
RPA H41 C4 H42 107.900 3.000
RPA H41 C4 C3 109.470 3.000
RPA H42 C4 C3 109.470 3.000
RPA C4 C3 H31 109.470 3.000
RPA C4 C3 H32 109.470 3.000
RPA C4 C3 C2 111.000 3.000
RPA H31 C3 H32 107.900 3.000
RPA H31 C3 C2 109.470 3.000
RPA H32 C3 C2 109.470 3.000
RPA C3 C2 H21A 109.470 3.000
RPA C3 C2 H22 109.470 3.000
RPA C3 C2 C1 111.000 3.000
RPA H21A C2 H22 107.900 3.000
RPA H21A C2 C1 109.470 3.000
RPA H22 C2 C1 109.470 3.000
RPA C2 C1 CM1 111.000 3.000
RPA C2 C1 CM2 111.000 3.000
RPA C2 C1 "O1'" 109.470 3.000
RPA CM1 C1 CM2 111.000 3.000
RPA CM1 C1 "O1'" 109.470 3.000
RPA CM2 C1 "O1'" 109.470 3.000
RPA C1 CM1 HM13 109.470 3.000
RPA C1 CM1 HM12 109.470 3.000
RPA C1 CM1 HM11 109.470 3.000
RPA HM13 CM1 HM12 109.470 3.000
RPA HM13 CM1 HM11 109.470 3.000
RPA HM12 CM1 HM11 109.470 3.000
RPA C1 CM2 HM23 109.470 3.000
RPA C1 CM2 HM22 109.470 3.000
RPA C1 CM2 HM21 109.470 3.000
RPA HM23 CM2 HM22 109.470 3.000
RPA HM23 CM2 HM21 109.470 3.000
RPA HM22 CM2 HM21 109.470 3.000
RPA C1 "O1'" "C1'" 111.800 3.000
RPA "O1'" "C1'" "H1'" 109.470 3.000
RPA "O1'" "C1'" "O5'" 109.470 3.000
RPA "O1'" "C1'" "C2'" 109.470 3.000
RPA "H1'" "C1'" "O5'" 109.470 3.000
RPA "H1'" "C1'" "C2'" 108.340 3.000
RPA "O5'" "C1'" "C2'" 109.470 3.000
RPA "C1'" "O5'" "C5'" 111.800 3.000
RPA "O5'" "C5'" "H5'" 109.470 3.000
RPA "O5'" "C5'" "C6'" 109.470 3.000
RPA "O5'" "C5'" "C4'" 109.470 3.000
RPA "H5'" "C5'" "C6'" 108.340 3.000
RPA "H5'" "C5'" "C4'" 108.340 3.000
RPA "C6'" "C5'" "C4'" 111.000 3.000
RPA "C5'" "C6'" "H6'1" 109.470 3.000
RPA "C5'" "C6'" "H6'2" 109.470 3.000
RPA "C5'" "C6'" "O6'" 109.470 3.000
RPA "H6'1" "C6'" "H6'2" 107.900 3.000
RPA "H6'1" "C6'" "O6'" 109.470 3.000
RPA "H6'2" "C6'" "O6'" 109.470 3.000
RPA "C6'" "O6'" "HO6'" 109.470 3.000
RPA "C5'" "C4'" "H4'" 108.340 3.000
RPA "C5'" "C4'" "O4'" 109.470 3.000
RPA "C5'" "C4'" "C3'" 111.000 3.000
RPA "H4'" "C4'" "O4'" 109.470 3.000
RPA "H4'" "C4'" "C3'" 108.340 3.000
RPA "O4'" "C4'" "C3'" 109.470 3.000
RPA "C4'" "O4'" "HO4'" 109.470 3.000
RPA "C4'" "C3'" "H3'" 108.340 3.000
RPA "C4'" "C3'" "O3'" 109.470 3.000
RPA "C4'" "C3'" "C2'" 111.000 3.000
RPA "H3'" "C3'" "O3'" 109.470 3.000
RPA "H3'" "C3'" "C2'" 108.340 3.000
RPA "O3'" "C3'" "C2'" 109.470 3.000
RPA "C3'" "O3'" "HO3'" 109.470 3.000
RPA "C3'" "C2'" "H2'" 108.340 3.000
RPA "C3'" "C2'" "O2'" 109.470 3.000
RPA "C3'" "C2'" "C1'" 111.000 3.000
RPA "H2'" "C2'" "O2'" 109.470 3.000
RPA "H2'" "C2'" "C1'" 108.340 3.000
RPA "O2'" "C2'" "C1'" 109.470 3.000
RPA "C2'" "O2'" "HO2'" 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
RPA var_1 HM61 O11 CM6 C18 179.965 20.000 1
RPA var_2 O11 CM6 C18 C17 64.252 20.000 3
RPA var_3 CM6 C18 C19 C20 5.711 20.000 1
RPA CONST_1 C18 C19 C20 C21 -173.635 0.000 0
RPA var_4 C19 C20 C21 C22 -174.915 20.000 1
RPA CONST_2 C20 C21 C22 CM7 4.013 0.000 0
RPA var_5 C21 C22 C23 C24 179.991 20.000 1
RPA CONST_3 C22 C23 C24 C25 -179.956 0.000 0
RPA var_6 C23 C24 C25 C26 -174.366 20.000 1
RPA CONST_4 C24 C25 C26 CM8 6.919 0.000 0
RPA var_7 C25 C26 C27 C28 -179.983 20.000 1
RPA CONST_5 C26 C27 C28 C29 179.961 0.000 0
RPA var_8 C27 C28 C29 C30 -174.852 20.000 1
RPA CONST_6 C28 C29 C30 CM9 -174.557 0.000 0
RPA var_9 C29 C30 CM0 HM01 54.937 20.000 1
RPA var_10 C29 C30 CM9 HM91 179.991 20.000 1
RPA var_11 C25 C26 CM8 HM81 145.593 20.000 1
RPA var_12 C21 C22 CM7 HM71 93.396 20.000 1
RPA CONST_7 CM6 C18 C17 C16 -0.047 0.000 0
RPA var_13 C18 C17 C16 C15 -179.948 20.000 1
RPA CONST_8 C17 C16 C15 C14 -179.966 0.000 0
RPA var_14 C16 C15 C14 C13 -179.982 20.000 1
RPA CONST_9 C15 C14 C13 C12 179.948 0.000 0
RPA var_15 C14 C13 CM5 HM51 -175.477 20.000 1
RPA var_16 C14 C13 C12 C11 174.266 20.000 1
RPA CONST_10 C13 C12 C11 C10 173.599 0.000 0
RPA var_17 C12 C11 C10 C9 -179.984 20.000 1
RPA CONST_11 C11 C10 C9 C8 -179.992 0.000 0
RPA var_18 C10 C9 CM4 HM41 175.549 20.000 1
RPA var_19 C10 C9 C8 C7 -174.341 20.000 1
RPA CONST_12 C9 C8 C7 C6 -173.541 0.000 0
RPA var_20 C8 C7 C6 C5 174.329 20.000 1
RPA CONST_13 C7 C6 C5 C4 -174.269 0.000 0
RPA var_21 C6 C5 CM3 HM31 -5.661 20.000 1
RPA var_22 C6 C5 C4 C3 89.976 20.000 3
RPA var_23 C5 C4 C3 C2 -179.998 20.000 3
RPA var_24 C4 C3 C2 C1 180.000 20.000 3
RPA var_25 C3 C2 C1 "O1'" -60.015 20.000 1
RPA var_26 C2 C1 CM1 HM11 -71.792 20.000 1
RPA var_27 C2 C1 CM2 HM21 70.611 20.000 1
RPA var_28 C2 C1 "O1'" "C1'" 172.143 20.000 1
RPA var_29 C1 "O1'" "C1'" "O5'" -71.038 20.000 1
RPA var_30 "O1'" "C1'" "C2'" "C3'" 180.000 20.000 3
RPA var_31 "O1'" "C1'" "O5'" "C5'" 180.000 20.000 1
RPA var_32 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
RPA var_33 "O5'" "C5'" "C6'" "O6'" 59.951 20.000 3
RPA var_34 "C5'" "C6'" "O6'" "HO6'" -179.994 20.000 1
RPA var_35 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 3
RPA var_36 "C5'" "C4'" "O4'" "HO4'" 179.972 20.000 1
RPA var_37 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
RPA var_38 "C4'" "C3'" "O3'" "HO3'" 179.962 20.000 1
RPA var_39 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
RPA var_40 "C3'" "C2'" "O2'" "HO2'" 179.992 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
RPA chir_01 "C1'" "C2'" "O1'" "O5'" positiv
RPA chir_02 "C2'" "C1'" "C3'" "O2'" negativ
RPA chir_03 "C3'" "C2'" "C4'" "O3'" positiv
RPA chir_04 "C4'" "C3'" "C5'" "O4'" negativ
RPA chir_05 "C5'" "C4'" "C6'" "O5'" negativ
RPA chir_06 C1 "O1'" CM1 CM2 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
RPA plan-1 C5 0.020
RPA plan-1 C4 0.020
RPA plan-1 CM3 0.020
RPA plan-1 C6 0.020
RPA plan-1 C7 0.020
RPA plan-1 H6 0.020
RPA plan-1 H7 0.020
RPA plan-2 C7 0.020
RPA plan-2 C6 0.020
RPA plan-2 C8 0.020
RPA plan-2 H7 0.020
RPA plan-2 C9 0.020
RPA plan-2 H8 0.020
RPA plan-2 H6 0.020
RPA plan-3 C9 0.020
RPA plan-3 C8 0.020
RPA plan-3 CM4 0.020
RPA plan-3 C10 0.020
RPA plan-3 C11 0.020
RPA plan-3 H10 0.020
RPA plan-3 H8 0.020
RPA plan-3 H11 0.020
RPA plan-4 C11 0.020
RPA plan-4 C10 0.020
RPA plan-4 C12 0.020
RPA plan-4 H11 0.020
RPA plan-4 C13 0.020
RPA plan-4 H12 0.020
RPA plan-4 H10 0.020
RPA plan-5 C13 0.020
RPA plan-5 C12 0.020
RPA plan-5 CM5 0.020
RPA plan-5 C14 0.020
RPA plan-5 C15 0.020
RPA plan-5 H14 0.020
RPA plan-5 H12 0.020
RPA plan-5 H15 0.020
RPA plan-6 C15 0.020
RPA plan-6 C14 0.020
RPA plan-6 C16 0.020
RPA plan-6 H15 0.020
RPA plan-6 C17 0.020
RPA plan-6 H16 0.020
RPA plan-6 H14 0.020
RPA plan-6 H17 0.020
RPA plan-7 C17 0.020
RPA plan-7 C16 0.020
RPA plan-7 C18 0.020
RPA plan-7 H17 0.020
RPA plan-7 CM6 0.020
RPA plan-7 C19 0.020
RPA plan-7 H16 0.020
RPA plan-7 H19 0.020
RPA plan-8 C19 0.020
RPA plan-8 C18 0.020
RPA plan-8 C20 0.020
RPA plan-8 H19 0.020
RPA plan-8 C21 0.020
RPA plan-8 H20 0.020
RPA plan-8 H21 0.020
RPA plan-9 C21 0.020
RPA plan-9 C20 0.020
RPA plan-9 C22 0.020
RPA plan-9 H21 0.020
RPA plan-9 CM7 0.020
RPA plan-9 C23 0.020
RPA plan-9 H20 0.020
RPA plan-9 H23 0.020
RPA plan-10 C23 0.020
RPA plan-10 C22 0.020
RPA plan-10 C24 0.020
RPA plan-10 H23 0.020
RPA plan-10 C25 0.020
RPA plan-10 H24 0.020
RPA plan-10 H25 0.020
RPA plan-11 C25 0.020
RPA plan-11 C24 0.020
RPA plan-11 C26 0.020
RPA plan-11 H25 0.020
RPA plan-11 CM8 0.020
RPA plan-11 C27 0.020
RPA plan-11 H24 0.020
RPA plan-11 H27 0.020
RPA plan-12 C27 0.020
RPA plan-12 C26 0.020
RPA plan-12 C28 0.020
RPA plan-12 H27 0.020
RPA plan-12 C29 0.020
RPA plan-12 H28 0.020
RPA plan-12 H29 0.020
RPA plan-13 C29 0.020
RPA plan-13 C28 0.020
RPA plan-13 C30 0.020
RPA plan-13 H29 0.020
RPA plan-13 CM9 0.020
RPA plan-13 CM0 0.020
RPA plan-13 H28 0.020
# ------------------------------------------------------
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