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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
MYA MYA 'TETRADECANOYL-COA ' non-polymer 121 63 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MYA
#
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
MYA O5A O OP -0.500 0.000 0.000 0.000
MYA P2A P P 0.000 -1.329 -0.544 -0.371
MYA O4A O OP -0.500 -1.317 -0.944 -1.799
MYA O3A O O2 0.000 -1.658 -1.827 0.542
MYA P1A P P 0.000 -0.288 -2.661 0.687
MYA O2A O OP -0.500 -0.012 -3.379 -0.581
MYA O1A O OP -0.500 0.828 -1.729 0.981
MYA O5X O O2 0.000 -0.430 -3.725 1.886
MYA C5X C CH2 0.000 0.847 -4.346 2.041
MYA H5X1 H H 0.000 1.594 -3.586 2.281
MYA H5X2 H H 0.000 1.123 -4.845 1.110
MYA C4X C CH1 0.000 0.781 -5.374 3.172
MYA H4X1 H H 0.000 0.405 -4.897 4.089
MYA C3X C CH1 0.000 2.181 -5.965 3.425
MYA H3X1 H H 0.000 2.906 -5.557 2.707
MYA O3X O O2 0.000 2.606 -5.706 4.765
MYA P3X P P 0.000 4.015 -4.933 4.665
MYA O9A O OP -0.666 3.854 -3.703 3.798
MYA O8A O OP -0.666 5.051 -5.850 4.054
MYA O7A O OP -0.666 4.461 -4.518 6.050
MYA C2X C CH1 0.000 1.993 -7.489 3.201
MYA H2XC H H 0.000 2.298 -7.776 2.185
MYA O2X O OH1 0.000 2.712 -8.240 4.179
MYA H2XO H H 0.000 2.508 -9.180 4.078
MYA C1X C CH1 0.000 0.463 -7.658 3.388
MYA H1XC H H 0.000 0.208 -7.712 4.456
MYA O4X O O2 0.000 -0.083 -6.460 2.796
MYA N9A N NR5 0.000 -0.017 -8.848 2.682
MYA C4A C CR56 0.000 -0.089 -10.119 3.191
MYA N3A N NRD6 0.000 0.196 -10.679 4.362
MYA C2A C CR16 0.000 0.005 -11.968 4.554
MYA H2AC H H 0.000 0.252 -12.393 5.518
MYA N1A N NRD6 0.000 -0.477 -12.761 3.614
MYA C8A C CR15 0.000 -0.470 -8.896 1.397
MYA H8AC H H 0.000 -0.531 -8.046 0.728
MYA N7A N NRD5 0.000 -0.818 -10.112 1.092
MYA C5A C CR56 0.000 -0.610 -10.920 2.160
MYA C6A C CR6 0.000 -0.796 -12.290 2.413
MYA N6A N NH2 0.000 -1.300 -13.128 1.435
MYA H6A2 H H 0.000 -1.433 -14.117 1.622
MYA H6A1 H H 0.000 -1.543 -12.764 0.519
MYA O6A O O2 0.000 -2.454 0.584 -0.139
MYA C12 C CH2 0.000 -2.046 1.735 -0.882
MYA H121 H H 0.000 -1.967 1.476 -1.940
MYA H122 H H 0.000 -1.074 2.075 -0.518
MYA C11 C CT 0.000 -3.078 2.850 -0.703
MYA C13 C CH3 0.000 -4.439 2.372 -1.212
MYA H133 H H 0.000 -4.690 1.454 -0.745
MYA H132 H H 0.000 -5.178 3.096 -0.983
MYA H131 H H 0.000 -4.396 2.233 -2.261
MYA C14 C CH3 0.000 -3.187 3.211 0.780
MYA H143 H H 0.000 -3.490 2.359 1.332
MYA H142 H H 0.000 -2.245 3.543 1.134
MYA H141 H H 0.000 -3.901 3.984 0.905
MYA C10 C CH1 0.000 -2.640 4.082 -1.498
MYA H10C H H 0.000 -2.654 3.849 -2.572
MYA O10 O OH1 0.000 -1.317 4.454 -1.109
MYA H10O H H 0.000 -1.305 4.658 -0.164
MYA C9 C C 0.000 -3.585 5.222 -1.217
MYA O9 O O 0.000 -3.209 6.177 -0.573
MYA N8 N NH1 0.000 -4.849 5.180 -1.684
MYA HN81 H H 0.000 -5.147 4.411 -2.267
MYA C7 C CH2 0.000 -5.791 6.250 -1.345
MYA HC71 H H 0.000 -5.405 7.203 -1.711
MYA HC72 H H 0.000 -5.910 6.298 -0.260
MYA C6 C CH2 0.000 -7.145 5.962 -1.996
MYA HC61 H H 0.000 -7.529 5.008 -1.629
MYA HC62 H H 0.000 -7.023 5.913 -3.080
MYA C5 C C 0.000 -8.114 7.062 -1.647
MYA O5 O O 0.000 -7.756 7.985 -0.946
MYA N4 N NH1 0.000 -9.377 7.020 -2.113
MYA HN41 H H 0.000 -9.675 6.252 -2.697
MYA C3 C CH2 0.000 -10.320 8.091 -1.774
MYA HC31 H H 0.000 -9.934 9.044 -2.139
MYA HC32 H H 0.000 -10.439 8.139 -0.689
MYA C2 C CH2 0.000 -11.674 7.802 -2.425
MYA HC21 H H 0.000 -12.058 6.848 -2.059
MYA HC22 H H 0.000 -11.553 7.753 -3.509
MYA S1 S S2 0.000 -12.838 9.124 -2.006
MYA C2M C C 0.000 -14.229 8.570 -2.836
MYA O2M O O 0.000 -14.185 7.535 -3.467
MYA C3M C CH2 0.000 -15.505 9.368 -2.783
MYA H3M1 H H 0.000 -15.329 10.364 -3.195
MYA H3M2 H H 0.000 -15.835 9.459 -1.745
MYA C4M C CH2 0.000 -16.585 8.658 -3.602
MYA H4M1 H H 0.000 -16.759 7.662 -3.189
MYA H4M2 H H 0.000 -16.254 8.568 -4.639
MYA C5M C CH2 0.000 -17.882 9.468 -3.548
MYA H5M1 H H 0.000 -17.706 10.464 -3.961
MYA H5M2 H H 0.000 -18.211 9.559 -2.511
MYA C6M C CH2 0.000 -18.961 8.758 -4.367
MYA H6M1 H H 0.000 -19.135 7.763 -3.954
MYA H6M2 H H 0.000 -18.630 8.668 -5.404
MYA C7M C CH2 0.000 -20.258 9.569 -4.313
MYA H7M1 H H 0.000 -20.082 10.564 -4.726
MYA H7M2 H H 0.000 -20.587 9.659 -3.276
MYA C8M C CH2 0.000 -21.338 8.858 -5.132
MYA H8M1 H H 0.000 -21.512 7.863 -4.719
MYA H8M2 H H 0.000 -21.006 8.767 -6.169
MYA C9M C CH2 0.000 -22.634 9.668 -5.079
MYA H9M1 H H 0.000 -22.458 10.664 -5.493
MYA H9M2 H H 0.000 -22.963 9.760 -4.042
MYA CAM C CH2 0.000 -23.714 8.958 -5.898
MYA HAM1 H H 0.000 -23.888 7.963 -5.483
MYA HAM2 H H 0.000 -23.383 8.867 -6.934
MYA CBM C CH2 0.000 -25.010 9.769 -5.844
MYA HBM1 H H 0.000 -24.834 10.764 -6.258
MYA HBM2 H H 0.000 -25.339 9.860 -4.807
MYA CCM C CH2 0.000 -26.090 9.059 -6.663
MYA HCM1 H H 0.000 -26.264 8.063 -6.249
MYA HCM2 H H 0.000 -25.759 8.967 -7.699
MYA CDM C CH2 0.000 -27.387 9.869 -6.610
MYA HDM1 H H 0.000 -27.210 10.864 -7.023
MYA HDM2 H H 0.000 -27.715 9.960 -5.572
MYA CEM C CH2 0.000 -28.467 9.159 -7.428
MYA HEM1 H H 0.000 -28.641 8.163 -7.014
MYA HEM2 H H 0.000 -28.135 9.067 -8.465
MYA CFM C CH3 0.000 -29.764 9.969 -7.375
MYA HFM3 H H 0.000 -30.514 9.480 -7.943
MYA HFM2 H H 0.000 -30.088 10.059 -6.370
MYA HFM1 H H 0.000 -29.597 10.937 -7.776
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
MYA O5A n/a P2A START
MYA P2A O5A O6A .
MYA O4A P2A . .
MYA O3A P2A P1A .
MYA P1A O3A O5X .
MYA O2A P1A . .
MYA O1A P1A . .
MYA O5X P1A C5X .
MYA C5X O5X C4X .
MYA H5X1 C5X . .
MYA H5X2 C5X . .
MYA C4X C5X C3X .
MYA H4X1 C4X . .
MYA C3X C4X C2X .
MYA H3X1 C3X . .
MYA O3X C3X P3X .
MYA P3X O3X O7A .
MYA O9A P3X . .
MYA O8A P3X . .
MYA O7A P3X . .
MYA C2X C3X C1X .
MYA H2XC C2X . .
MYA O2X C2X H2XO .
MYA H2XO O2X . .
MYA C1X C2X N9A .
MYA H1XC C1X . .
MYA O4X C1X . .
MYA N9A C1X C8A .
MYA C4A N9A N3A .
MYA N3A C4A C2A .
MYA C2A N3A N1A .
MYA H2AC C2A . .
MYA N1A C2A . .
MYA C8A N9A N7A .
MYA H8AC C8A . .
MYA N7A C8A C5A .
MYA C5A N7A C6A .
MYA C6A C5A N6A .
MYA N6A C6A H6A1 .
MYA H6A2 N6A . .
MYA H6A1 N6A . .
MYA O6A P2A C12 .
MYA C12 O6A C11 .
MYA H121 C12 . .
MYA H122 C12 . .
MYA C11 C12 C10 .
MYA C13 C11 H131 .
MYA H133 C13 . .
MYA H132 C13 . .
MYA H131 C13 . .
MYA C14 C11 H141 .
MYA H143 C14 . .
MYA H142 C14 . .
MYA H141 C14 . .
MYA C10 C11 C9 .
MYA H10C C10 . .
MYA O10 C10 H10O .
MYA H10O O10 . .
MYA C9 C10 N8 .
MYA O9 C9 . .
MYA N8 C9 C7 .
MYA HN81 N8 . .
MYA C7 N8 C6 .
MYA HC71 C7 . .
MYA HC72 C7 . .
MYA C6 C7 C5 .
MYA HC61 C6 . .
MYA HC62 C6 . .
MYA C5 C6 N4 .
MYA O5 C5 . .
MYA N4 C5 C3 .
MYA HN41 N4 . .
MYA C3 N4 C2 .
MYA HC31 C3 . .
MYA HC32 C3 . .
MYA C2 C3 S1 .
MYA HC21 C2 . .
MYA HC22 C2 . .
MYA S1 C2 C2M .
MYA C2M S1 C3M .
MYA O2M C2M . .
MYA C3M C2M C4M .
MYA H3M1 C3M . .
MYA H3M2 C3M . .
MYA C4M C3M C5M .
MYA H4M1 C4M . .
MYA H4M2 C4M . .
MYA C5M C4M C6M .
MYA H5M1 C5M . .
MYA H5M2 C5M . .
MYA C6M C5M C7M .
MYA H6M1 C6M . .
MYA H6M2 C6M . .
MYA C7M C6M C8M .
MYA H7M1 C7M . .
MYA H7M2 C7M . .
MYA C8M C7M C9M .
MYA H8M1 C8M . .
MYA H8M2 C8M . .
MYA C9M C8M CAM .
MYA H9M1 C9M . .
MYA H9M2 C9M . .
MYA CAM C9M CBM .
MYA HAM1 CAM . .
MYA HAM2 CAM . .
MYA CBM CAM CCM .
MYA HBM1 CBM . .
MYA HBM2 CBM . .
MYA CCM CBM CDM .
MYA HCM1 CCM . .
MYA HCM2 CCM . .
MYA CDM CCM CEM .
MYA HDM1 CDM . .
MYA HDM2 CDM . .
MYA CEM CDM CFM .
MYA HEM1 CEM . .
MYA HEM2 CEM . .
MYA CFM CEM HFM1 .
MYA HFM3 CFM . .
MYA HFM2 CFM . .
MYA HFM1 CFM . END
MYA C6A N1A . ADD
MYA C4A C5A . ADD
MYA C4X O4X . 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
MYA N6A C6A single 1.355 0.020
MYA H6A1 N6A single 1.010 0.020
MYA H6A2 N6A single 1.010 0.020
MYA C6A N1A double 1.350 0.020
MYA C6A C5A single 1.490 0.020
MYA N1A C2A single 1.337 0.020
MYA C2A N3A double 1.337 0.020
MYA H2AC C2A single 1.083 0.020
MYA N3A C4A single 1.355 0.020
MYA C4A C5A double 1.490 0.020
MYA C4A N9A single 1.337 0.020
MYA C5A N7A single 1.350 0.020
MYA C8A N9A single 1.337 0.020
MYA N9A C1X single 1.485 0.020
MYA N7A C8A double 1.350 0.020
MYA H8AC C8A single 1.083 0.020
MYA CFM CEM single 1.513 0.020
MYA HFM1 CFM single 1.059 0.020
MYA HFM2 CFM single 1.059 0.020
MYA HFM3 CFM single 1.059 0.020
MYA CCM CBM single 1.524 0.020
MYA CBM CAM single 1.524 0.020
MYA HBM1 CBM single 1.092 0.020
MYA HBM2 CBM single 1.092 0.020
MYA CDM CCM single 1.524 0.020
MYA HCM1 CCM single 1.092 0.020
MYA HCM2 CCM single 1.092 0.020
MYA CEM CDM single 1.524 0.020
MYA HDM1 CDM single 1.092 0.020
MYA HDM2 CDM single 1.092 0.020
MYA HEM1 CEM single 1.092 0.020
MYA HEM2 CEM single 1.092 0.020
MYA CAM C9M single 1.524 0.020
MYA HAM1 CAM single 1.092 0.020
MYA HAM2 CAM single 1.092 0.020
MYA C9M C8M single 1.524 0.020
MYA H9M1 C9M single 1.092 0.020
MYA H9M2 C9M single 1.092 0.020
MYA C8M C7M single 1.524 0.020
MYA H8M1 C8M single 1.092 0.020
MYA H8M2 C8M single 1.092 0.020
MYA C7M C6M single 1.524 0.020
MYA H7M1 C7M single 1.092 0.020
MYA H7M2 C7M single 1.092 0.020
MYA C4M C3M single 1.524 0.020
MYA C3M C2M single 1.510 0.020
MYA H3M1 C3M single 1.092 0.020
MYA H3M2 C3M single 1.092 0.020
MYA C5M C4M single 1.524 0.020
MYA H4M1 C4M single 1.092 0.020
MYA H4M2 C4M single 1.092 0.020
MYA C6M C5M single 1.524 0.020
MYA H5M1 C5M single 1.092 0.020
MYA H5M2 C5M single 1.092 0.020
MYA H6M1 C6M single 1.092 0.020
MYA H6M2 C6M single 1.092 0.020
MYA O2M C2M double 1.220 0.020
MYA C2M S1 single 1.665 0.020
MYA O7A P3X deloc 1.510 0.020
MYA O8A P3X deloc 1.510 0.020
MYA O9A P3X deloc 1.510 0.020
MYA P3X O3X single 1.610 0.020
MYA O3X C3X single 1.426 0.020
MYA S1 C2 single 1.762 0.020
MYA N4 C5 single 1.330 0.020
MYA C3 N4 single 1.450 0.020
MYA HN41 N4 single 1.010 0.020
MYA O5 C5 double 1.220 0.020
MYA C5 C6 single 1.510 0.020
MYA C6 C7 single 1.524 0.020
MYA HC61 C6 single 1.092 0.020
MYA HC62 C6 single 1.092 0.020
MYA C7 N8 single 1.450 0.020
MYA HC71 C7 single 1.092 0.020
MYA HC72 C7 single 1.092 0.020
MYA N8 C9 single 1.330 0.020
MYA HN81 N8 single 1.010 0.020
MYA O9 C9 double 1.220 0.020
MYA C9 C10 single 1.500 0.020
MYA C13 C11 single 1.524 0.020
MYA H131 C13 single 1.059 0.020
MYA H132 C13 single 1.059 0.020
MYA H133 C13 single 1.059 0.020
MYA C14 C11 single 1.524 0.020
MYA C11 C12 single 1.524 0.020
MYA C10 C11 single 1.524 0.020
MYA H141 C14 single 1.059 0.020
MYA H142 C14 single 1.059 0.020
MYA H143 C14 single 1.059 0.020
MYA C12 O6A single 1.426 0.020
MYA H121 C12 single 1.092 0.020
MYA H122 C12 single 1.092 0.020
MYA O2A P1A deloc 1.510 0.020
MYA O1A P1A deloc 1.510 0.020
MYA P1A O3A single 1.610 0.020
MYA O5X P1A single 1.610 0.020
MYA O3A P2A single 1.610 0.020
MYA C5X O5X single 1.426 0.020
MYA C4X O4X single 1.426 0.020
MYA C3X C4X single 1.524 0.020
MYA C4X C5X single 1.524 0.020
MYA H4X1 C4X single 1.099 0.020
MYA O4X C1X single 1.426 0.020
MYA C1X C2X single 1.524 0.020
MYA H1XC C1X single 1.099 0.020
MYA O2X C2X single 1.432 0.020
MYA C2X C3X single 1.524 0.020
MYA H2XC C2X single 1.099 0.020
MYA H2XO O2X single 0.967 0.020
MYA H3X1 C3X single 1.099 0.020
MYA H5X1 C5X single 1.092 0.020
MYA H5X2 C5X single 1.092 0.020
MYA O4A P2A deloc 1.510 0.020
MYA P2A O5A deloc 1.510 0.020
MYA O6A P2A single 1.610 0.020
MYA O10 C10 single 1.432 0.020
MYA H10C C10 single 1.099 0.020
MYA H10O O10 single 0.967 0.020
MYA C2 C3 single 1.524 0.020
MYA HC31 C3 single 1.092 0.020
MYA HC32 C3 single 1.092 0.020
MYA HC21 C2 single 1.092 0.020
MYA HC22 C2 single 1.092 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
MYA O5A P2A O4A 119.900 3.000
MYA O5A P2A O3A 108.200 3.000
MYA O5A P2A O6A 108.200 3.000
MYA O4A P2A O3A 108.200 3.000
MYA O4A P2A O6A 108.200 3.000
MYA O3A P2A O6A 102.600 3.000
MYA P2A O3A P1A 120.500 3.000
MYA O3A P1A O2A 108.200 3.000
MYA O3A P1A O1A 108.200 3.000
MYA O3A P1A O5X 102.600 3.000
MYA O2A P1A O1A 119.900 3.000
MYA O2A P1A O5X 108.200 3.000
MYA O1A P1A O5X 108.200 3.000
MYA P1A O5X C5X 120.500 3.000
MYA O5X C5X H5X1 109.470 3.000
MYA O5X C5X H5X2 109.470 3.000
MYA O5X C5X C4X 109.470 3.000
MYA H5X1 C5X H5X2 107.900 3.000
MYA H5X1 C5X C4X 109.470 3.000
MYA H5X2 C5X C4X 109.470 3.000
MYA C5X C4X H4X1 108.340 3.000
MYA C5X C4X C3X 111.000 3.000
MYA C5X C4X O4X 109.470 3.000
MYA H4X1 C4X C3X 108.340 3.000
MYA H4X1 C4X O4X 109.470 3.000
MYA C3X C4X O4X 109.470 3.000
MYA C4X C3X H3X1 108.340 3.000
MYA C4X C3X O3X 109.470 3.000
MYA C4X C3X C2X 111.000 3.000
MYA H3X1 C3X O3X 109.470 3.000
MYA H3X1 C3X C2X 108.340 3.000
MYA O3X C3X C2X 109.470 3.000
MYA C3X O3X P3X 120.500 3.000
MYA O3X P3X O9A 108.200 3.000
MYA O3X P3X O8A 108.200 3.000
MYA O3X P3X O7A 108.200 3.000
MYA O9A P3X O8A 119.900 3.000
MYA O9A P3X O7A 119.900 3.000
MYA O8A P3X O7A 119.900 3.000
MYA C3X C2X H2XC 108.340 3.000
MYA C3X C2X O2X 109.470 3.000
MYA C3X C2X C1X 111.000 3.000
MYA H2XC C2X O2X 109.470 3.000
MYA H2XC C2X C1X 108.340 3.000
MYA O2X C2X C1X 109.470 3.000
MYA C2X O2X H2XO 109.470 3.000
MYA C2X C1X H1XC 108.340 3.000
MYA C2X C1X O4X 109.470 3.000
MYA C2X C1X N9A 109.470 3.000
MYA H1XC C1X O4X 109.470 3.000
MYA H1XC C1X N9A 109.470 3.000
MYA O4X C1X N9A 109.470 3.000
MYA C1X O4X C4X 111.800 3.000
MYA C1X N9A C4A 126.000 3.000
MYA C1X N9A C8A 126.000 3.000
MYA C4A N9A C8A 108.000 3.000
MYA N9A C4A N3A 132.000 3.000
MYA N9A C4A C5A 108.000 3.000
MYA N3A C4A C5A 120.000 3.000
MYA C4A N3A C2A 120.000 3.000
MYA N3A C2A H2AC 120.000 3.000
MYA N3A C2A N1A 120.000 3.000
MYA H2AC C2A N1A 120.000 3.000
MYA C2A N1A C6A 120.000 3.000
MYA N9A C8A H8AC 126.000 3.000
MYA N9A C8A N7A 108.000 3.000
MYA H8AC C8A N7A 126.000 3.000
MYA C8A N7A C5A 108.000 3.000
MYA N7A C5A C6A 132.000 3.000
MYA N7A C5A C4A 108.000 3.000
MYA C6A C5A C4A 120.000 3.000
MYA C5A C6A N6A 120.000 3.000
MYA C5A C6A N1A 120.000 3.000
MYA N6A C6A N1A 120.000 3.000
MYA C6A N6A H6A2 120.000 3.000
MYA C6A N6A H6A1 120.000 3.000
MYA H6A2 N6A H6A1 120.000 3.000
MYA P2A O6A C12 120.500 3.000
MYA O6A C12 H121 109.470 3.000
MYA O6A C12 H122 109.470 3.000
MYA O6A C12 C11 109.500 3.000
MYA H121 C12 H122 107.900 3.000
MYA H121 C12 C11 109.470 3.000
MYA H122 C12 C11 109.470 3.000
MYA C12 C11 C13 111.000 3.000
MYA C12 C11 C14 111.000 3.000
MYA C12 C11 C10 111.000 3.000
MYA C13 C11 C14 111.000 3.000
MYA C13 C11 C10 111.000 3.000
MYA C14 C11 C10 111.000 3.000
MYA C11 C13 H133 109.470 3.000
MYA C11 C13 H132 109.470 3.000
MYA C11 C13 H131 109.470 3.000
MYA H133 C13 H132 109.470 3.000
MYA H133 C13 H131 109.470 3.000
MYA H132 C13 H131 109.470 3.000
MYA C11 C14 H143 109.470 3.000
MYA C11 C14 H142 109.470 3.000
MYA C11 C14 H141 109.470 3.000
MYA H143 C14 H142 109.470 3.000
MYA H143 C14 H141 109.470 3.000
MYA H142 C14 H141 109.470 3.000
MYA C11 C10 H10C 108.340 3.000
MYA C11 C10 O10 109.470 3.000
MYA C11 C10 C9 109.470 3.000
MYA H10C C10 O10 109.470 3.000
MYA H10C C10 C9 108.810 3.000
MYA O10 C10 C9 109.470 3.000
MYA C10 O10 H10O 109.470 3.000
MYA C10 C9 O9 120.500 3.000
MYA C10 C9 N8 116.500 3.000
MYA O9 C9 N8 123.000 3.000
MYA C9 N8 HN81 120.000 3.000
MYA C9 N8 C7 121.500 3.000
MYA HN81 N8 C7 118.500 3.000
MYA N8 C7 HC71 109.470 3.000
MYA N8 C7 HC72 109.470 3.000
MYA N8 C7 C6 112.000 3.000
MYA HC71 C7 HC72 107.900 3.000
MYA HC71 C7 C6 109.470 3.000
MYA HC72 C7 C6 109.470 3.000
MYA C7 C6 HC61 109.470 3.000
MYA C7 C6 HC62 109.470 3.000
MYA C7 C6 C5 109.470 3.000
MYA HC61 C6 HC62 107.900 3.000
MYA HC61 C6 C5 109.470 3.000
MYA HC62 C6 C5 109.470 3.000
MYA C6 C5 O5 120.500 3.000
MYA C6 C5 N4 116.500 3.000
MYA O5 C5 N4 123.000 3.000
MYA C5 N4 HN41 120.000 3.000
MYA C5 N4 C3 121.500 3.000
MYA HN41 N4 C3 118.500 3.000
MYA N4 C3 HC31 109.470 3.000
MYA N4 C3 HC32 109.470 3.000
MYA N4 C3 C2 112.000 3.000
MYA HC31 C3 HC32 107.900 3.000
MYA HC31 C3 C2 109.470 3.000
MYA HC32 C3 C2 109.470 3.000
MYA C3 C2 HC21 109.470 3.000
MYA C3 C2 HC22 109.470 3.000
MYA C3 C2 S1 109.500 3.000
MYA HC21 C2 HC22 107.900 3.000
MYA HC21 C2 S1 109.500 3.000
MYA HC22 C2 S1 109.500 3.000
MYA C2 S1 C2M 99.975 3.000
MYA S1 C2M O2M 120.000 3.000
MYA S1 C2M C3M 120.000 3.000
MYA O2M C2M C3M 120.500 3.000
MYA C2M C3M H3M1 109.470 3.000
MYA C2M C3M H3M2 109.470 3.000
MYA C2M C3M C4M 109.470 3.000
MYA H3M1 C3M H3M2 107.900 3.000
MYA H3M1 C3M C4M 109.470 3.000
MYA H3M2 C3M C4M 109.470 3.000
MYA C3M C4M H4M1 109.470 3.000
MYA C3M C4M H4M2 109.470 3.000
MYA C3M C4M C5M 111.000 3.000
MYA H4M1 C4M H4M2 107.900 3.000
MYA H4M1 C4M C5M 109.470 3.000
MYA H4M2 C4M C5M 109.470 3.000
MYA C4M C5M H5M1 109.470 3.000
MYA C4M C5M H5M2 109.470 3.000
MYA C4M C5M C6M 111.000 3.000
MYA H5M1 C5M H5M2 107.900 3.000
MYA H5M1 C5M C6M 109.470 3.000
MYA H5M2 C5M C6M 109.470 3.000
MYA C5M C6M H6M1 109.470 3.000
MYA C5M C6M H6M2 109.470 3.000
MYA C5M C6M C7M 111.000 3.000
MYA H6M1 C6M H6M2 107.900 3.000
MYA H6M1 C6M C7M 109.470 3.000
MYA H6M2 C6M C7M 109.470 3.000
MYA C6M C7M H7M1 109.470 3.000
MYA C6M C7M H7M2 109.470 3.000
MYA C6M C7M C8M 111.000 3.000
MYA H7M1 C7M H7M2 107.900 3.000
MYA H7M1 C7M C8M 109.470 3.000
MYA H7M2 C7M C8M 109.470 3.000
MYA C7M C8M H8M1 109.470 3.000
MYA C7M C8M H8M2 109.470 3.000
MYA C7M C8M C9M 111.000 3.000
MYA H8M1 C8M H8M2 107.900 3.000
MYA H8M1 C8M C9M 109.470 3.000
MYA H8M2 C8M C9M 109.470 3.000
MYA C8M C9M H9M1 109.470 3.000
MYA C8M C9M H9M2 109.470 3.000
MYA C8M C9M CAM 111.000 3.000
MYA H9M1 C9M H9M2 107.900 3.000
MYA H9M1 C9M CAM 109.470 3.000
MYA H9M2 C9M CAM 109.470 3.000
MYA C9M CAM HAM1 109.470 3.000
MYA C9M CAM HAM2 109.470 3.000
MYA C9M CAM CBM 111.000 3.000
MYA HAM1 CAM HAM2 107.900 3.000
MYA HAM1 CAM CBM 109.470 3.000
MYA HAM2 CAM CBM 109.470 3.000
MYA CAM CBM HBM1 109.470 3.000
MYA CAM CBM HBM2 109.470 3.000
MYA CAM CBM CCM 111.000 3.000
MYA HBM1 CBM HBM2 107.900 3.000
MYA HBM1 CBM CCM 109.470 3.000
MYA HBM2 CBM CCM 109.470 3.000
MYA CBM CCM HCM1 109.470 3.000
MYA CBM CCM HCM2 109.470 3.000
MYA CBM CCM CDM 111.000 3.000
MYA HCM1 CCM HCM2 107.900 3.000
MYA HCM1 CCM CDM 109.470 3.000
MYA HCM2 CCM CDM 109.470 3.000
MYA CCM CDM HDM1 109.470 3.000
MYA CCM CDM HDM2 109.470 3.000
MYA CCM CDM CEM 111.000 3.000
MYA HDM1 CDM HDM2 107.900 3.000
MYA HDM1 CDM CEM 109.470 3.000
MYA HDM2 CDM CEM 109.470 3.000
MYA CDM CEM HEM1 109.470 3.000
MYA CDM CEM HEM2 109.470 3.000
MYA CDM CEM CFM 111.000 3.000
MYA HEM1 CEM HEM2 107.900 3.000
MYA HEM1 CEM CFM 109.470 3.000
MYA HEM2 CEM CFM 109.470 3.000
MYA CEM CFM HFM3 109.470 3.000
MYA CEM CFM HFM2 109.470 3.000
MYA CEM CFM HFM1 109.470 3.000
MYA HFM3 CFM HFM2 109.470 3.000
MYA HFM3 CFM HFM1 109.470 3.000
MYA HFM2 CFM HFM1 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
MYA var_1 O5A P2A O3A P1A -39.962 20.000 1
MYA var_2 P2A O3A P1A O5X 165.004 20.000 1
MYA var_3 O3A P1A O5X C5X -174.992 20.000 1
MYA var_4 P1A O5X C5X C4X 179.964 20.000 1
MYA var_5 O5X C5X C4X C3X -175.334 20.000 3
MYA var_6 C5X C4X O4X C1X 150.000 20.000 1
MYA var_7 C5X C4X C3X C2X -120.000 20.000 3
MYA var_8 C4X C3X O3X P3X -123.823 20.000 1
MYA var_9 C3X O3X P3X O7A 174.978 20.000 1
MYA var_10 C4X C3X C2X C1X -30.000 20.000 3
MYA var_11 C3X C2X O2X H2XO 174.139 20.000 1
MYA var_12 C3X C2X C1X N9A 150.000 20.000 3
MYA var_13 C2X C1X O4X C4X -30.000 20.000 1
MYA var_14 C2X C1X N9A C8A -90.616 20.000 1
MYA CONST_1 C1X N9A C4A N3A 0.000 0.000 0
MYA CONST_2 N9A C4A C5A N7A 0.000 0.000 0
MYA CONST_3 N9A C4A N3A C2A 180.000 0.000 0
MYA CONST_4 C4A N3A C2A N1A 0.000 0.000 0
MYA CONST_5 N3A C2A N1A C6A 0.000 0.000 0
MYA CONST_6 C1X N9A C8A N7A 180.000 0.000 0
MYA CONST_7 N9A C8A N7A C5A 0.000 0.000 0
MYA CONST_8 C8A N7A C5A C6A 180.000 0.000 0
MYA CONST_9 N7A C5A C6A N6A 0.000 0.000 0
MYA CONST_10 C5A C6A N1A C2A 0.000 0.000 0
MYA CONST_11 C5A C6A N6A H6A1 -0.016 0.000 0
MYA var_15 O5A P2A O6A C12 54.989 20.000 1
MYA var_16 P2A O6A C12 C11 179.994 20.000 1
MYA var_17 O6A C12 C11 C10 179.995 20.000 1
MYA var_18 C12 C11 C13 H131 -66.774 20.000 1
MYA var_19 C12 C11 C14 H141 179.981 20.000 1
MYA var_20 C12 C11 C10 C9 -174.612 20.000 1
MYA var_21 C11 C10 O10 H10O -59.955 20.000 1
MYA var_22 C11 C10 C9 N8 -69.953 20.000 3
MYA CONST_12 C10 C9 N8 C7 180.000 0.000 0
MYA var_23 C9 N8 C7 C6 -179.986 20.000 3
MYA var_24 N8 C7 C6 C5 179.994 20.000 3
MYA var_25 C7 C6 C5 N4 179.971 20.000 3
MYA CONST_13 C6 C5 N4 C3 180.000 0.000 0
MYA var_26 C5 N4 C3 C2 -179.975 20.000 3
MYA var_27 N4 C3 C2 S1 -179.984 20.000 3
MYA var_28 C3 C2 S1 C2M -179.996 20.000 1
MYA var_29 C2 S1 C2M C3M 179.994 20.000 1
MYA var_30 S1 C2M C3M C4M 179.994 20.000 3
MYA var_31 C2M C3M C4M C5M 179.997 20.000 3
MYA var_32 C3M C4M C5M C6M 180.000 20.000 3
MYA var_33 C4M C5M C6M C7M 180.000 20.000 3
MYA var_34 C5M C6M C7M C8M 180.000 20.000 3
MYA var_35 C6M C7M C8M C9M -179.970 20.000 3
MYA var_36 C7M C8M C9M CAM -179.970 20.000 3
MYA var_37 C8M C9M CAM CBM -180.000 20.000 3
MYA var_38 C9M CAM CBM CCM 180.000 20.000 3
MYA var_39 CAM CBM CCM CDM 180.000 20.000 3
MYA var_40 CBM CCM CDM CEM 180.000 20.000 3
MYA var_41 CCM CDM CEM CFM -179.988 20.000 3
MYA var_42 CDM CEM CFM HFM1 59.925 20.000 3
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
MYA chir_01 C11 C13 C14 C12 negativ
MYA chir_02 C4X O4X C3X C5X negativ
MYA chir_03 C1X N9A O4X C2X positiv
MYA chir_04 C2X C1X O2X C3X positiv
MYA chir_05 C3X O3X C4X C2X positiv
MYA chir_06 C10 C9 C11 O10 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
MYA plan-1 N6A 0.020
MYA plan-1 C6A 0.020
MYA plan-1 H6A1 0.020
MYA plan-1 H6A2 0.020
MYA plan-2 C6A 0.020
MYA plan-2 N6A 0.020
MYA plan-2 N1A 0.020
MYA plan-2 C5A 0.020
MYA plan-2 C2A 0.020
MYA plan-2 N3A 0.020
MYA plan-2 H2AC 0.020
MYA plan-2 C4A 0.020
MYA plan-2 N9A 0.020
MYA plan-2 N7A 0.020
MYA plan-2 C8A 0.020
MYA plan-2 C1X 0.020
MYA plan-2 H8AC 0.020
MYA plan-2 H6A2 0.020
MYA plan-2 H6A1 0.020
MYA plan-3 C2M 0.020
MYA plan-3 C3M 0.020
MYA plan-3 O2M 0.020
MYA plan-3 S1 0.020
MYA plan-4 N4 0.020
MYA plan-4 C5 0.020
MYA plan-4 C3 0.020
MYA plan-4 HN41 0.020
MYA plan-5 C5 0.020
MYA plan-5 N4 0.020
MYA plan-5 O5 0.020
MYA plan-5 C6 0.020
MYA plan-5 HN41 0.020
MYA plan-6 N8 0.020
MYA plan-6 C7 0.020
MYA plan-6 C9 0.020
MYA plan-6 HN81 0.020
MYA plan-7 C9 0.020
MYA plan-7 N8 0.020
MYA plan-7 O9 0.020
MYA plan-7 C10 0.020
MYA plan-7 HN81 0.020
# ------------------------------------------------------
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