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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
ROM ROM 'C-1027 AROMATIZED CHROMOPHORE ' non-polymer 105 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ROM
#
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
ROM O16 O O -0.500 0.000 0.000 0.000
ROM C16 C C 0.000 -0.239 -1.148 -0.437
ROM O15 O O2 -0.500 -1.180 -1.465 -1.198
ROM C14 C CH2 0.000 -2.198 -0.454 -1.621
ROM H142 H H 0.000 -1.817 0.051 -2.511
ROM H141 H H 0.000 -2.306 0.271 -0.812
ROM C13 C CH1 0.000 -3.562 -1.083 -1.932
ROM H13 H H 0.000 -3.415 -1.859 -2.697
ROM C4 C CR6 0.000 -4.149 -1.738 -0.699
ROM C5 C CR16 0.000 -4.062 -3.143 -0.563
ROM H5 H H 0.000 -3.694 -3.735 -1.392
ROM C6 C CR16 0.000 -4.442 -3.781 0.619
ROM H6 H H 0.000 -4.384 -4.859 0.712
ROM C3 C CR16 0.000 -4.690 -0.969 0.346
ROM H3 H H 0.000 -4.805 0.103 0.245
ROM O13 O O2 -0.500 -4.554 -0.117 -2.441
ROM C1A C C 0.000 -5.694 -0.513 -2.769
ROM O11 O O -0.500 -6.110 -1.691 -2.712
ROM "C'9" C CR6 0.000 -6.524 0.621 -3.251
ROM C15 C CR66 0.000 -7.896 0.626 -3.097
ROM "N'1" N NR16 0.000 -8.557 -0.440 -2.479
ROM "H'1" H H 0.000 -7.993 -1.243 -2.135
ROM "C'2" C CR6 0.000 -9.922 -0.473 -2.307
ROM "O'2" O O 0.000 -10.501 -1.412 -1.764
ROM "C'3" C CR6 0.000 -10.654 0.721 -2.831
ROM C1B C C2 0.000 -11.986 0.762 -2.700
ROM H3A2 H H 0.000 -12.455 -0.056 -2.232
ROM H3A1 H H 0.000 -12.486 1.609 -3.074
ROM "O'4" O O2 0.000 -9.994 1.777 -3.443
ROM "C'5" C CR66 0.000 -8.632 1.710 -3.564
ROM "C'6" C CR16 0.000 -7.984 2.781 -4.181
ROM "H'6" H H 0.000 -8.556 3.626 -4.544
ROM "C'7" C CR6 0.000 -6.597 2.759 -4.328
ROM "O'7" O O2 0.000 -5.962 3.801 -4.930
ROM C7X C CH3 0.000 -6.775 4.882 -5.387
ROM H7A2 H H 0.000 -6.529 5.109 -6.391
ROM H7A3 H H 0.000 -7.796 4.605 -5.328
ROM H7A1 H H 0.000 -6.605 5.733 -4.780
ROM "C'8" C CR16 0.000 -5.860 1.671 -3.859
ROM "H'8" H H 0.000 -4.783 1.649 -3.970
ROM C17 C CH2 0.000 0.605 -2.366 -0.121
ROM H172 H H 0.000 1.549 -2.277 -0.662
ROM H171 H H 0.000 0.069 -3.252 -0.470
ROM C18 C CH1 0.000 0.885 -2.496 1.385
ROM H18 H H 0.000 1.257 -1.525 1.742
ROM N18 N NT3 1.000 1.982 -3.500 1.562
ROM H184 H H 0.000 1.573 -4.432 1.744
ROM H182 H H 0.000 2.557 -3.541 0.703
ROM H183 H H 0.000 2.579 -3.225 2.360
ROM C19 C CR6 0.000 -0.361 -2.836 2.176
ROM C20 C CR16 0.000 -0.928 -4.120 2.146
ROM H20 H H 0.000 -0.428 -4.913 1.605
ROM C24 C CR16 0.000 -1.003 -1.835 2.921
ROM H24 H H 0.000 -0.558 -0.850 2.989
ROM C23 C CR6 0.000 -2.208 -2.094 3.574
ROM O23 O OH1 0.000 -2.779 -1.119 4.336
ROM H232 H H 0.000 -2.271 -0.301 4.248
ROM C22 C CR6 0.000 -2.794 -3.354 3.465
ROM C21 C CR6 0.000 -2.130 -4.386 2.806
ROM CL21 CL CL 0.000 -2.472 -6.049 3.071
ROM O25 O O2 0.000 -4.027 -3.567 4.016
ROM C8 C CH1 0.000 -5.156 -3.448 3.116
ROM H8 H H 0.000 -5.721 -4.390 3.111
ROM C7 C CR6 0.000 -4.895 -3.001 1.669
ROM C9 C CT 0.000 -6.077 -2.293 3.592
ROM C1 C CR5 0.000 -5.598 -1.129 2.756
ROM C2 C CR6 0.000 -5.071 -1.616 1.506
ROM C10 C CR15 0.000 -6.030 -1.687 4.964
ROM H10 H H 0.000 -6.194 -2.221 5.891
ROM C11 C CR15 0.000 -5.752 -0.373 4.861
ROM H11 H H 0.000 -5.743 0.322 5.692
ROM C12 C CR15 0.000 -5.466 -0.018 3.485
ROM H12 H H 0.000 -5.195 0.964 3.117
ROM O9 O O2 0.000 -7.439 -2.601 3.290
ROM "C1'" C CH1 0.000 -7.983 -3.527 4.236
ROM "H1'" H H 0.000 -7.947 -3.074 5.237
ROM "O5'" O O2 0.000 -7.195 -4.716 4.238
ROM "C5'" C CT 0.000 -7.624 -5.760 5.132
ROM C6D C CH3 0.000 -6.725 -6.964 4.788
ROM H6B2 H H 0.000 -6.438 -7.461 5.679
ROM H6B3 H H 0.000 -7.255 -7.638 4.165
ROM H6B1 H H 0.000 -5.857 -6.627 4.280
ROM C6B C CH3 0.000 -7.313 -5.355 6.584
ROM H6A2 H H 0.000 -6.413 -5.818 6.898
ROM H6A3 H H 0.000 -7.206 -4.302 6.645
ROM H6A1 H H 0.000 -8.105 -5.663 7.218
ROM "C4'" C CH1 0.000 -9.117 -6.114 4.855
ROM "H4'" H H 0.000 -9.154 -6.560 3.852
ROM "N4'" N NT 0.000 -9.651 -7.113 5.781
ROM C4B C CH3 0.000 -11.011 -7.487 5.399
ROM H4A2 H H 0.000 -11.142 -7.320 4.362
ROM H4A3 H H 0.000 -11.167 -8.511 5.616
ROM H4A1 H H 0.000 -11.703 -6.899 5.943
ROM C4D C CH3 0.000 -8.786 -8.292 5.816
ROM H4B2 H H 0.000 -8.664 -8.609 6.818
ROM H4B3 H H 0.000 -9.228 -9.069 5.250
ROM H4B1 H H 0.000 -7.842 -8.047 5.404
ROM "C3'" C CH1 0.000 -10.031 -4.878 4.825
ROM "H3'" H H 0.000 -11.022 -5.175 4.454
ROM "O3'" O OH1 0.000 -10.171 -4.307 6.124
ROM "H3'2" H H 0.000 -9.344 -4.413 6.612
ROM "C2'" C CH1 0.000 -9.438 -3.830 3.881
ROM "H2'" H H 0.000 -9.475 -4.222 2.855
ROM "O2'" O OH1 0.000 -10.201 -2.630 3.937
ROM "H2'2" H H 0.000 -10.448 -2.451 4.854
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
ROM O16 n/a C16 START
ROM C16 O16 C17 .
ROM O15 C16 C14 .
ROM C14 O15 C13 .
ROM H142 C14 . .
ROM H141 C14 . .
ROM C13 C14 O13 .
ROM H13 C13 . .
ROM C4 C13 C3 .
ROM C5 C4 C6 .
ROM H5 C5 . .
ROM C6 C5 H6 .
ROM H6 C6 . .
ROM C3 C4 H3 .
ROM H3 C3 . .
ROM O13 C13 C1A .
ROM C1A O13 "C'9" .
ROM O11 C1A . .
ROM "C'9" C1A "C'8" .
ROM C15 "C'9" "N'1" .
ROM "N'1" C15 "C'2" .
ROM "H'1" "N'1" . .
ROM "C'2" "N'1" "C'3" .
ROM "O'2" "C'2" . .
ROM "C'3" "C'2" "O'4" .
ROM C1B "C'3" H3A1 .
ROM H3A2 C1B . .
ROM H3A1 C1B . .
ROM "O'4" "C'3" "C'5" .
ROM "C'5" "O'4" "C'6" .
ROM "C'6" "C'5" "C'7" .
ROM "H'6" "C'6" . .
ROM "C'7" "C'6" "O'7" .
ROM "O'7" "C'7" C7X .
ROM C7X "O'7" H7A1 .
ROM H7A2 C7X . .
ROM H7A3 C7X . .
ROM H7A1 C7X . .
ROM "C'8" "C'9" "H'8" .
ROM "H'8" "C'8" . .
ROM C17 C16 C18 .
ROM H172 C17 . .
ROM H171 C17 . .
ROM C18 C17 C19 .
ROM H18 C18 . .
ROM N18 C18 H183 .
ROM H184 N18 . .
ROM H182 N18 . .
ROM H183 N18 . .
ROM C19 C18 C24 .
ROM C20 C19 H20 .
ROM H20 C20 . .
ROM C24 C19 C23 .
ROM H24 C24 . .
ROM C23 C24 C22 .
ROM O23 C23 H232 .
ROM H232 O23 . .
ROM C22 C23 O25 .
ROM C21 C22 CL21 .
ROM CL21 C21 . .
ROM O25 C22 C8 .
ROM C8 O25 C9 .
ROM H8 C8 . .
ROM C7 C8 . .
ROM C9 C8 O9 .
ROM C1 C9 C2 .
ROM C2 C1 . .
ROM C10 C9 C11 .
ROM H10 C10 . .
ROM C11 C10 C12 .
ROM H11 C11 . .
ROM C12 C11 H12 .
ROM H12 C12 . .
ROM O9 C9 "C1'" .
ROM "C1'" O9 "O5'" .
ROM "H1'" "C1'" . .
ROM "O5'" "C1'" "C5'" .
ROM "C5'" "O5'" "C4'" .
ROM C6D "C5'" H6B1 .
ROM H6B2 C6D . .
ROM H6B3 C6D . .
ROM H6B1 C6D . .
ROM C6B "C5'" H6A1 .
ROM H6A2 C6B . .
ROM H6A3 C6B . .
ROM H6A1 C6B . .
ROM "C4'" "C5'" "C3'" .
ROM "H4'" "C4'" . .
ROM "N4'" "C4'" C4D .
ROM C4B "N4'" H4A1 .
ROM H4A2 C4B . .
ROM H4A3 C4B . .
ROM H4A1 C4B . .
ROM C4D "N4'" H4B1 .
ROM H4B2 C4D . .
ROM H4B3 C4D . .
ROM H4B1 C4D . .
ROM "C3'" "C4'" "C2'" .
ROM "H3'" "C3'" . .
ROM "O3'" "C3'" "H3'2" .
ROM "H3'2" "O3'" . .
ROM "C2'" "C3'" "O2'" .
ROM "H2'" "C2'" . .
ROM "O2'" "C2'" "H2'2" .
ROM "H2'2" "O2'" . END
ROM "C1'" "C2'" . ADD
ROM "C'8" "C'7" . ADD
ROM "C'5" C15 . ADD
ROM C3 C2 . ADD
ROM C2 C7 . ADD
ROM C7 C6 . ADD
ROM C1 C12 . ADD
ROM C20 C21 . 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
ROM "C1'" "C2'" single 1.524 0.020
ROM "O5'" "C1'" single 1.426 0.020
ROM "C1'" O9 single 1.426 0.020
ROM "H1'" "C1'" single 1.099 0.020
ROM "C2'" "C3'" single 1.524 0.020
ROM "O2'" "C2'" single 1.432 0.020
ROM "H2'" "C2'" single 1.099 0.020
ROM "C3'" "C4'" single 1.524 0.020
ROM "O3'" "C3'" single 1.432 0.020
ROM "H3'" "C3'" single 1.099 0.020
ROM "C4'" "C5'" single 1.524 0.020
ROM "N4'" "C4'" single 1.469 0.020
ROM "H4'" "C4'" single 1.099 0.020
ROM "C5'" "O5'" single 1.426 0.020
ROM C6D "C5'" single 1.524 0.020
ROM C6B "C5'" single 1.524 0.020
ROM "H2'2" "O2'" single 0.967 0.020
ROM "H3'2" "O3'" single 0.967 0.020
ROM C4D "N4'" single 1.469 0.020
ROM C4B "N4'" single 1.469 0.020
ROM H6B1 C6D single 1.059 0.020
ROM H6B3 C6D single 1.059 0.020
ROM H6B2 C6D single 1.059 0.020
ROM O9 C9 single 1.426 0.020
ROM H6A1 C6B single 1.059 0.020
ROM H6A3 C6B single 1.059 0.020
ROM H6A2 C6B single 1.059 0.020
ROM H4B1 C4D single 1.059 0.020
ROM H4B3 C4D single 1.059 0.020
ROM H4B2 C4D single 1.059 0.020
ROM H4A1 C4B single 1.059 0.020
ROM H4A3 C4B single 1.059 0.020
ROM H4A2 C4B single 1.059 0.020
ROM "C'8" "C'7" double 1.390 0.020
ROM "C'8" "C'9" single 1.390 0.020
ROM "H'8" "C'8" single 1.083 0.020
ROM "C'7" "C'6" single 1.390 0.020
ROM "O'7" "C'7" single 1.370 0.020
ROM "C'6" "C'5" double 1.390 0.020
ROM "H'6" "C'6" single 1.083 0.020
ROM "C'5" C15 single 1.490 0.020
ROM "C'5" "O'4" single 1.370 0.020
ROM C15 "C'9" double 1.490 0.020
ROM "N'1" C15 single 1.337 0.020
ROM "C'9" C1A single 1.500 0.020
ROM C7X "O'7" single 1.426 0.020
ROM C1A O13 deloc 1.454 0.020
ROM O11 C1A deloc 1.220 0.020
ROM "O'4" "C'3" single 1.370 0.020
ROM "C'3" "C'2" single 1.487 0.020
ROM C1B "C'3" double 1.480 0.020
ROM "C'2" "N'1" single 1.337 0.020
ROM "O'2" "C'2" double 1.250 0.020
ROM "H'1" "N'1" single 1.040 0.020
ROM H3A1 C1B single 1.077 0.020
ROM H3A2 C1B single 1.077 0.020
ROM O13 C13 single 1.426 0.020
ROM H7A1 C7X single 1.059 0.020
ROM H7A3 C7X single 1.059 0.020
ROM H7A2 C7X single 1.059 0.020
ROM C3 C2 double 1.390 0.020
ROM C3 C4 single 1.390 0.020
ROM H3 C3 single 1.083 0.020
ROM C2 C7 single 1.487 0.020
ROM C2 C1 single 1.490 0.020
ROM C7 C6 double 1.390 0.020
ROM C7 C8 single 1.480 0.020
ROM C6 C5 single 1.390 0.020
ROM H6 C6 single 1.083 0.020
ROM C5 C4 double 1.390 0.020
ROM H5 C5 single 1.083 0.020
ROM C4 C13 single 1.480 0.020
ROM C1 C12 double 1.387 0.020
ROM C1 C9 single 1.500 0.020
ROM C12 C11 single 1.380 0.020
ROM H12 C12 single 1.083 0.020
ROM C9 C8 single 1.524 0.020
ROM C10 C9 single 1.507 0.020
ROM C8 O25 single 1.426 0.020
ROM H8 C8 single 1.099 0.020
ROM C13 C14 single 1.524 0.020
ROM H13 C13 single 1.099 0.020
ROM C11 C10 double 1.380 0.020
ROM H10 C10 single 1.083 0.020
ROM H11 C11 single 1.083 0.020
ROM C14 O15 single 1.426 0.020
ROM H142 C14 single 1.092 0.020
ROM H141 C14 single 1.092 0.020
ROM O15 C16 deloc 1.454 0.020
ROM C17 C16 single 1.510 0.020
ROM C16 O16 deloc 1.220 0.020
ROM C18 C17 single 1.524 0.020
ROM H172 C17 single 1.092 0.020
ROM H171 C17 single 1.092 0.020
ROM C19 C18 single 1.480 0.020
ROM N18 C18 single 1.488 0.020
ROM H18 C18 single 1.099 0.020
ROM C20 C21 double 1.390 0.020
ROM C20 C19 single 1.390 0.020
ROM H20 C20 single 1.083 0.020
ROM C21 C22 single 1.487 0.020
ROM CL21 C21 single 1.795 0.020
ROM C22 C23 double 1.487 0.020
ROM O25 C22 single 1.370 0.020
ROM C23 C24 single 1.390 0.020
ROM O23 C23 single 1.362 0.020
ROM C24 C19 double 1.390 0.020
ROM H24 C24 single 1.083 0.020
ROM H183 N18 single 1.033 0.020
ROM H182 N18 single 1.033 0.020
ROM H184 N18 single 1.033 0.020
ROM H232 O23 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
ROM O16 C16 O15 119.000 3.000
ROM O16 C16 C17 120.500 3.000
ROM O15 C16 C17 120.000 3.000
ROM C16 O15 C14 120.000 3.000
ROM O15 C14 H142 109.470 3.000
ROM O15 C14 H141 109.470 3.000
ROM O15 C14 C13 109.470 3.000
ROM H142 C14 H141 107.900 3.000
ROM H142 C14 C13 109.470 3.000
ROM H141 C14 C13 109.470 3.000
ROM C14 C13 H13 108.340 3.000
ROM C14 C13 C4 109.470 3.000
ROM C14 C13 O13 109.470 3.000
ROM H13 C13 C4 109.470 3.000
ROM H13 C13 O13 109.470 3.000
ROM C4 C13 O13 109.470 3.000
ROM C13 C4 C5 120.000 3.000
ROM C13 C4 C3 120.000 3.000
ROM C5 C4 C3 120.000 3.000
ROM C4 C5 H5 120.000 3.000
ROM C4 C5 C6 120.000 3.000
ROM H5 C5 C6 120.000 3.000
ROM C5 C6 H6 120.000 3.000
ROM C5 C6 C7 120.000 3.000
ROM H6 C6 C7 120.000 3.000
ROM C4 C3 H3 120.000 3.000
ROM C4 C3 C2 120.000 3.000
ROM H3 C3 C2 120.000 3.000
ROM C13 O13 C1A 111.800 3.000
ROM O13 C1A O11 119.000 3.000
ROM O13 C1A "C'9" 120.000 3.000
ROM O11 C1A "C'9" 120.500 3.000
ROM C1A "C'9" C15 120.000 3.000
ROM C1A "C'9" "C'8" 120.000 3.000
ROM C15 "C'9" "C'8" 120.000 3.000
ROM "C'9" C15 "N'1" 120.000 3.000
ROM "C'9" C15 "C'5" 120.000 3.000
ROM "N'1" C15 "C'5" 120.000 3.000
ROM C15 "N'1" "H'1" 120.000 3.000
ROM C15 "N'1" "C'2" 120.000 3.000
ROM "H'1" "N'1" "C'2" 120.000 3.000
ROM "N'1" "C'2" "O'2" 120.000 3.000
ROM "N'1" "C'2" "C'3" 120.000 3.000
ROM "O'2" "C'2" "C'3" 120.000 3.000
ROM "C'2" "C'3" C1B 120.000 3.000
ROM "C'2" "C'3" "O'4" 120.000 3.000
ROM C1B "C'3" "O'4" 120.000 3.000
ROM "C'3" C1B H3A2 120.000 3.000
ROM "C'3" C1B H3A1 120.000 3.000
ROM H3A2 C1B H3A1 120.000 3.000
ROM "C'3" "O'4" "C'5" 120.000 3.000
ROM "O'4" "C'5" "C'6" 120.000 3.000
ROM "O'4" "C'5" C15 120.000 3.000
ROM "C'6" "C'5" C15 120.000 3.000
ROM "C'5" "C'6" "H'6" 120.000 3.000
ROM "C'5" "C'6" "C'7" 120.000 3.000
ROM "H'6" "C'6" "C'7" 120.000 3.000
ROM "C'6" "C'7" "O'7" 120.000 3.000
ROM "C'6" "C'7" "C'8" 120.000 3.000
ROM "O'7" "C'7" "C'8" 120.000 3.000
ROM "C'7" "O'7" C7X 120.000 3.000
ROM "O'7" C7X H7A2 109.470 3.000
ROM "O'7" C7X H7A3 109.470 3.000
ROM "O'7" C7X H7A1 109.470 3.000
ROM H7A2 C7X H7A3 109.470 3.000
ROM H7A2 C7X H7A1 109.470 3.000
ROM H7A3 C7X H7A1 109.470 3.000
ROM "C'9" "C'8" "H'8" 120.000 3.000
ROM "C'9" "C'8" "C'7" 120.000 3.000
ROM "H'8" "C'8" "C'7" 120.000 3.000
ROM C16 C17 H172 109.470 3.000
ROM C16 C17 H171 109.470 3.000
ROM C16 C17 C18 109.470 3.000
ROM H172 C17 H171 107.900 3.000
ROM H172 C17 C18 109.470 3.000
ROM H171 C17 C18 109.470 3.000
ROM C17 C18 H18 108.340 3.000
ROM C17 C18 N18 110.000 3.000
ROM C17 C18 C19 109.470 3.000
ROM H18 C18 N18 108.550 3.000
ROM H18 C18 C19 109.470 3.000
ROM N18 C18 C19 109.500 3.000
ROM C18 N18 H184 109.470 3.000
ROM C18 N18 H182 109.470 3.000
ROM C18 N18 H183 109.470 3.000
ROM H184 N18 H182 109.470 3.000
ROM H184 N18 H183 109.470 3.000
ROM H182 N18 H183 109.470 3.000
ROM C18 C19 C20 120.000 3.000
ROM C18 C19 C24 120.000 3.000
ROM C20 C19 C24 120.000 3.000
ROM C19 C20 H20 120.000 3.000
ROM C19 C20 C21 120.000 3.000
ROM H20 C20 C21 120.000 3.000
ROM C19 C24 H24 120.000 3.000
ROM C19 C24 C23 120.000 3.000
ROM H24 C24 C23 120.000 3.000
ROM C24 C23 O23 120.000 3.000
ROM C24 C23 C22 120.000 3.000
ROM O23 C23 C22 120.000 3.000
ROM C23 O23 H232 109.470 3.000
ROM C23 C22 C21 120.000 3.000
ROM C23 C22 O25 120.000 3.000
ROM C21 C22 O25 120.000 3.000
ROM C22 C21 CL21 120.000 3.000
ROM C22 C21 C20 120.000 3.000
ROM CL21 C21 C20 120.000 3.000
ROM C22 O25 C8 120.000 3.000
ROM O25 C8 H8 109.470 3.000
ROM O25 C8 C7 109.470 3.000
ROM O25 C8 C9 109.470 3.000
ROM H8 C8 C7 109.470 3.000
ROM H8 C8 C9 108.340 3.000
ROM C7 C8 C9 109.470 3.000
ROM C8 C7 C2 120.000 3.000
ROM C8 C7 C6 120.000 3.000
ROM C2 C7 C6 120.000 3.000
ROM C8 C9 C1 109.470 3.000
ROM C8 C9 C10 109.500 3.000
ROM C8 C9 O9 109.470 3.000
ROM C1 C9 C10 109.500 3.000
ROM C1 C9 O9 109.500 3.000
ROM C10 C9 O9 109.500 3.000
ROM C9 C1 C2 108.000 3.000
ROM C9 C1 C12 108.000 3.000
ROM C2 C1 C12 126.000 3.000
ROM C1 C2 C3 120.000 3.000
ROM C1 C2 C7 120.000 3.000
ROM C3 C2 C7 120.000 3.000
ROM C9 C10 H10 108.000 3.000
ROM C9 C10 C11 108.000 3.000
ROM H10 C10 C11 126.000 3.000
ROM C10 C11 H11 126.000 3.000
ROM C10 C11 C12 108.000 3.000
ROM H11 C11 C12 126.000 3.000
ROM C11 C12 H12 126.000 3.000
ROM C11 C12 C1 108.000 3.000
ROM H12 C12 C1 126.000 3.000
ROM C9 O9 "C1'" 111.800 3.000
ROM O9 "C1'" "H1'" 109.470 3.000
ROM O9 "C1'" "O5'" 109.470 3.000
ROM O9 "C1'" "C2'" 109.470 3.000
ROM "H1'" "C1'" "O5'" 109.470 3.000
ROM "H1'" "C1'" "C2'" 108.340 3.000
ROM "O5'" "C1'" "C2'" 109.470 3.000
ROM "C1'" "O5'" "C5'" 111.800 3.000
ROM "O5'" "C5'" C6D 109.470 3.000
ROM "O5'" "C5'" C6B 109.470 3.000
ROM "O5'" "C5'" "C4'" 109.470 3.000
ROM C6D "C5'" C6B 111.000 3.000
ROM C6D "C5'" "C4'" 111.000 3.000
ROM C6B "C5'" "C4'" 111.000 3.000
ROM "C5'" C6D H6B2 109.470 3.000
ROM "C5'" C6D H6B3 109.470 3.000
ROM "C5'" C6D H6B1 109.470 3.000
ROM H6B2 C6D H6B3 109.470 3.000
ROM H6B2 C6D H6B1 109.470 3.000
ROM H6B3 C6D H6B1 109.470 3.000
ROM "C5'" C6B H6A2 109.470 3.000
ROM "C5'" C6B H6A3 109.470 3.000
ROM "C5'" C6B H6A1 109.470 3.000
ROM H6A2 C6B H6A3 109.470 3.000
ROM H6A2 C6B H6A1 109.470 3.000
ROM H6A3 C6B H6A1 109.470 3.000
ROM "C5'" "C4'" "H4'" 108.340 3.000
ROM "C5'" "C4'" "N4'" 109.500 3.000
ROM "C5'" "C4'" "C3'" 111.000 3.000
ROM "H4'" "C4'" "N4'" 109.500 3.000
ROM "H4'" "C4'" "C3'" 108.340 3.000
ROM "N4'" "C4'" "C3'" 109.500 3.000
ROM "C4'" "N4'" C4B 109.470 3.000
ROM "C4'" "N4'" C4D 109.470 3.000
ROM C4B "N4'" C4D 109.470 3.000
ROM "N4'" C4B H4A2 109.470 3.000
ROM "N4'" C4B H4A3 109.470 3.000
ROM "N4'" C4B H4A1 109.470 3.000
ROM H4A2 C4B H4A3 109.470 3.000
ROM H4A2 C4B H4A1 109.470 3.000
ROM H4A3 C4B H4A1 109.470 3.000
ROM "N4'" C4D H4B2 109.470 3.000
ROM "N4'" C4D H4B3 109.470 3.000
ROM "N4'" C4D H4B1 109.470 3.000
ROM H4B2 C4D H4B3 109.470 3.000
ROM H4B2 C4D H4B1 109.470 3.000
ROM H4B3 C4D H4B1 109.470 3.000
ROM "C4'" "C3'" "H3'" 108.340 3.000
ROM "C4'" "C3'" "O3'" 109.470 3.000
ROM "C4'" "C3'" "C2'" 111.000 3.000
ROM "H3'" "C3'" "O3'" 109.470 3.000
ROM "H3'" "C3'" "C2'" 108.340 3.000
ROM "O3'" "C3'" "C2'" 109.470 3.000
ROM "C3'" "O3'" "H3'2" 109.470 3.000
ROM "C3'" "C2'" "H2'" 108.340 3.000
ROM "C3'" "C2'" "O2'" 109.470 3.000
ROM "C3'" "C2'" "C1'" 111.000 3.000
ROM "H2'" "C2'" "O2'" 109.470 3.000
ROM "H2'" "C2'" "C1'" 108.340 3.000
ROM "O2'" "C2'" "C1'" 109.470 3.000
ROM "C2'" "O2'" "H2'2" 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
ROM var_1 O16 C16 O15 C14 -3.220 20.000 1
ROM var_2 C16 O15 C14 C13 -151.856 20.000 1
ROM var_3 O15 C14 C13 O13 -176.040 20.000 3
ROM var_4 C14 C13 C4 C3 74.222 20.000 1
ROM CONST_1 C13 C4 C5 C6 180.000 0.000 0
ROM CONST_2 C4 C5 C6 C7 0.000 0.000 0
ROM CONST_3 C13 C4 C3 C2 180.000 0.000 0
ROM CONST_4 C4 C3 C2 C1 180.000 0.000 0
ROM var_5 C14 C13 O13 C1A 177.910 20.000 1
ROM var_6 C13 O13 C1A "C'9" -179.952 20.000 1
ROM var_7 O13 C1A "C'9" "C'8" 29.927 20.000 1
ROM CONST_5 C1A "C'9" C15 "N'1" 0.000 0.000 0
ROM CONST_6 "C'9" C15 "N'1" "C'2" 180.000 0.000 0
ROM CONST_7 C15 "N'1" "C'2" "C'3" 0.000 0.000 0
ROM CONST_8 "N'1" "C'2" "C'3" "O'4" 0.000 0.000 0
ROM CONST_9 "C'2" "C'3" C1B H3A1 179.975 0.000 0
ROM CONST_10 "C'2" "C'3" "O'4" "C'5" 0.000 0.000 0
ROM CONST_11 "C'3" "O'4" "C'5" "C'6" 180.000 0.000 0
ROM CONST_12 "O'4" "C'5" C15 "C'9" 180.000 0.000 0
ROM CONST_13 "O'4" "C'5" "C'6" "C'7" 180.000 0.000 0
ROM CONST_14 "C'5" "C'6" "C'7" "O'7" 180.000 0.000 0
ROM var_8 "C'6" "C'7" "O'7" C7X -0.032 20.000 1
ROM var_9 "C'7" "O'7" C7X H7A1 109.903 20.000 1
ROM CONST_15 C1A "C'9" "C'8" "C'7" 180.000 0.000 0
ROM CONST_16 "C'9" "C'8" "C'7" "C'6" 0.000 0.000 0
ROM var_10 O16 C16 C17 C18 48.671 20.000 3
ROM var_11 C16 C17 C18 C19 68.766 20.000 3
ROM var_12 C17 C18 N18 H183 145.254 20.000 1
ROM var_13 C17 C18 C19 C24 -103.565 20.000 1
ROM CONST_17 C18 C19 C20 C21 180.000 0.000 0
ROM CONST_18 C19 C20 C21 C22 0.000 0.000 0
ROM CONST_19 C18 C19 C24 C23 180.000 0.000 0
ROM CONST_20 C19 C24 C23 C22 0.000 0.000 0
ROM var_14 C24 C23 O23 H232 5.218 20.000 1
ROM CONST_21 C24 C23 C22 O25 180.000 0.000 0
ROM CONST_22 C23 C22 C21 CL21 150.000 0.000 0
ROM var_15 C23 C22 O25 C8 96.384 20.000 1
ROM var_16 C22 O25 C8 C9 -117.947 20.000 1
ROM var_17 O25 C8 C7 C2 -90.000 20.000 1
ROM CONST_23 C8 C7 C6 C5 180.000 0.000 0
ROM var_18 O25 C8 C9 O9 -150.000 20.000 1
ROM var_19 C8 C9 C1 C2 30.000 20.000 1
ROM CONST_24 C9 C1 C12 C11 0.000 0.000 0
ROM var_20 C9 C1 C2 C3 180.000 20.000 1
ROM CONST_25 C1 C2 C7 C8 0.000 0.000 0
ROM CONST_26 C8 C9 C10 C11 120.000 0.000 0
ROM CONST_27 C9 C10 C11 C12 0.000 0.000 0
ROM CONST_28 C10 C11 C12 C1 0.000 0.000 0
ROM var_21 C8 C9 O9 "C1'" 78.388 20.000 1
ROM var_22 C9 O9 "C1'" "O5'" -57.959 20.000 1
ROM var_23 O9 "C1'" "C2'" "C3'" 180.000 20.000 3
ROM var_24 O9 "C1'" "O5'" "C5'" 180.000 20.000 1
ROM var_25 "C1'" "O5'" "C5'" "C4'" 60.000 20.000 1
ROM var_26 "O5'" "C5'" C6D H6B1 19.873 20.000 1
ROM var_27 "O5'" "C5'" C6B H6A1 141.241 20.000 1
ROM var_28 "O5'" "C5'" "C4'" "C3'" -60.000 20.000 1
ROM var_29 "C5'" "C4'" "N4'" C4D -52.534 20.000 1
ROM var_30 "C4'" "N4'" C4B H4A1 -94.491 20.000 1
ROM var_31 "C4'" "N4'" C4D H4B1 16.946 20.000 1
ROM var_32 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 3
ROM var_33 "C4'" "C3'" "O3'" "H3'2" 34.156 20.000 1
ROM var_34 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 3
ROM var_35 "C3'" "C2'" "O2'" "H2'2" 40.588 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
ROM chir_01 "C1'" "C2'" "O5'" O9 negativ
ROM chir_02 "C2'" "C1'" "C3'" "O2'" negativ
ROM chir_03 "C3'" "C2'" "C4'" "O3'" negativ
ROM chir_04 "C4'" "C3'" "C5'" "N4'" negativ
ROM chir_05 "C5'" "C4'" "O5'" C6D positiv
ROM chir_06 "N4'" "C4'" C4D C4B positiv
ROM chir_07 C9 O9 C1 C8 positiv
ROM chir_08 C8 C7 C9 O25 positiv
ROM chir_09 C13 O13 C4 C14 positiv
ROM chir_10 C18 C17 C19 N18 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
ROM plan-1 "C'8" 0.020
ROM plan-1 "C'7" 0.020
ROM plan-1 "C'9" 0.020
ROM plan-1 "H'8" 0.020
ROM plan-1 "C'6" 0.020
ROM plan-1 "O'7" 0.020
ROM plan-1 "C'5" 0.020
ROM plan-1 "H'6" 0.020
ROM plan-1 C15 0.020
ROM plan-1 "O'4" 0.020
ROM plan-1 "C'3" 0.020
ROM plan-1 "C'2" 0.020
ROM plan-1 "N'1" 0.020
ROM plan-1 C1A 0.020
ROM plan-1 C1B 0.020
ROM plan-1 "O'2" 0.020
ROM plan-1 "H'1" 0.020
ROM plan-1 H3A1 0.020
ROM plan-1 H3A2 0.020
ROM plan-2 C1A 0.020
ROM plan-2 "C'9" 0.020
ROM plan-2 O13 0.020
ROM plan-2 O11 0.020
ROM plan-3 C3 0.020
ROM plan-3 C2 0.020
ROM plan-3 C4 0.020
ROM plan-3 H3 0.020
ROM plan-3 C7 0.020
ROM plan-3 C6 0.020
ROM plan-3 C5 0.020
ROM plan-3 C1 0.020
ROM plan-3 C8 0.020
ROM plan-3 H6 0.020
ROM plan-3 H5 0.020
ROM plan-3 C13 0.020
ROM plan-4 C1 0.020
ROM plan-4 C2 0.020
ROM plan-4 C12 0.020
ROM plan-4 C9 0.020
ROM plan-4 C10 0.020
ROM plan-4 C11 0.020
ROM plan-4 H12 0.020
ROM plan-4 H10 0.020
ROM plan-4 H11 0.020
ROM plan-5 C16 0.020
ROM plan-5 O15 0.020
ROM plan-5 C17 0.020
ROM plan-5 O16 0.020
ROM plan-6 C20 0.020
ROM plan-6 C21 0.020
ROM plan-6 C19 0.020
ROM plan-6 H20 0.020
ROM plan-6 C22 0.020
ROM plan-6 C23 0.020
ROM plan-6 C24 0.020
ROM plan-6 CL21 0.020
ROM plan-6 O25 0.020
ROM plan-6 O23 0.020
ROM plan-6 H24 0.020
ROM plan-6 C18 0.020
# ------------------------------------------------------
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