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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
MS1 MS1 '. ' non-polymer 87 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS1
#
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
MS1 OT O OC -0.500 0.000 0.000 0.000
MS1 C C C 0.000 -0.092 0.875 0.889
MS1 O O OC -0.500 0.782 1.766 0.982
MS1 CA C CH1 0.000 -1.254 0.856 1.847
MS1 HA H H 0.000 -1.484 1.883 2.164
MS1 CB C CH2 0.000 -0.890 0.014 3.072
MS1 HB1 H H 0.000 -0.017 0.447 3.565
MS1 HB2 H H 0.000 -0.660 -1.006 2.757
MS1 CG C CH2 0.000 -2.070 -0.005 4.045
MS1 HG1 H H 0.000 -2.942 -0.437 3.550
MS1 HG2 H H 0.000 -2.299 1.016 4.358
MS1 CD C C 0.000 -1.713 -0.833 5.251
MS1 OE2 O OC -0.500 -0.587 -1.373 5.329
MS1 OE1 O OC -0.500 -2.541 -0.981 6.177
MS1 N N NH1 0.000 -2.424 0.275 1.185
MS1 HN H H 0.000 -2.587 -0.720 1.231
MS1 C17 C C 0.000 -3.282 1.069 0.514
MS1 O17 O O 0.000 -3.085 2.268 0.459
MS1 C14 C CR6 0.000 -4.461 0.483 -0.153
MS1 C15 C CR16 0.000 -4.689 -0.894 -0.091
MS1 H15 H H 0.000 -3.998 -1.534 0.444
MS1 C16 C CR16 0.000 -5.792 -1.436 -0.711
MS1 H16 H H 0.000 -5.974 -2.502 -0.656
MS1 C11 C CR6 0.000 -6.674 -0.615 -1.408
MS1 C12 C CR16 0.000 -6.449 0.756 -1.472
MS1 H12 H H 0.000 -7.140 1.393 -2.011
MS1 C13 C CR16 0.000 -5.351 1.305 -0.850
MS1 H13 H H 0.000 -5.178 2.373 -0.900
MS1 N10 N N 0.000 -7.786 -1.168 -2.038
MS1 C9 C CH2 0.000 -8.123 -2.577 -1.825
MS1 H91 H H 0.000 -7.220 -3.131 -1.558
MS1 H92 H H 0.000 -8.545 -2.993 -2.742
MS1 C6F C CR6 0.000 -9.131 -2.690 -0.710
MS1 C7F C CR16 0.000 -9.517 -3.951 -0.268
MS1 H7F H H 0.000 -9.095 -4.838 -0.724
MS1 C8F C CR16 0.000 -10.431 -4.069 0.744
MS1 H8F H H 0.000 -10.743 -5.042 1.101
MS1 C8A C CR66 0.000 -10.950 -2.894 1.305
MS1 N1F N NRD6 0.000 -11.857 -2.924 2.308
MS1 C2F C CR6 0.000 -12.341 -1.824 2.829
MS1 N2F N NH2 0.000 -13.259 -1.928 3.843
MS1 H2F2 H H 0.000 -13.652 -1.095 4.266
MS1 H2F1 H H 0.000 -13.550 -2.839 4.178
MS1 N3F N NR16 0.000 -11.973 -0.579 2.407
MS1 H3F H H 0.000 -12.389 0.261 2.857
MS1 C4F C CR6 0.000 -11.073 -0.428 1.409
MS1 O4F O O 0.000 -10.738 0.676 1.025
MS1 C4A C CR66 0.000 -10.512 -1.649 0.805
MS1 N5F N NRD6 0.000 -9.620 -1.595 -0.175
MS1 C42 C C 0.000 -8.552 -0.406 -2.844
MS1 O42 O O 0.000 -8.206 0.727 -3.119
MS1 C2P C C1 0.000 -9.799 -0.942 -3.388
MS1 H2P H H 0.000 -10.066 -1.970 -3.211
MS1 C3P C C1 0.000 -10.617 -0.146 -4.113
MS1 H3P H H 0.000 -10.314 0.858 -4.358
MS1 C4P C CR5 0.000 -11.915 -0.648 -4.565
MS1 N9 N NR5 0.000 -13.146 -0.089 -4.329
MS1 C8 C CR15 0.000 -14.069 -0.873 -4.923
MS1 H8 H H 0.000 -15.137 -0.697 -4.910
MS1 N7 N NRD5 0.000 -13.481 -1.874 -5.516
MS1 C5P C CR5 0.000 -12.151 -1.788 -5.334
MS1 C6 C C 0.000 -11.134 -2.726 -5.844
MS1 N1 N NH2 0.000 -11.514 -3.849 -6.485
MS1 HN12 H H 0.000 -12.497 -4.052 -6.619
MS1 HN11 H H 0.000 -10.819 -4.496 -6.837
MS1 O62 O O 0.000 -9.952 -2.486 -5.686
MS1 C1 C CH1 0.000 -13.410 1.131 -3.563
MS1 H1 H H 0.000 -12.653 1.261 -2.777
MS1 C2 C CH1 0.000 -13.429 2.360 -4.499
MS1 H2 H H 0.000 -13.672 2.056 -5.527
MS1 O2 O OH1 0.000 -12.175 3.044 -4.465
MS1 HO2 H H 0.000 -12.228 3.841 -5.009
MS1 C3 C CH1 0.000 -14.550 3.253 -3.920
MS1 H3 H H 0.000 -15.351 3.394 -4.660
MS1 O3 O OH1 0.000 -14.022 4.516 -3.507
MS1 HO3 H H 0.000 -13.702 4.999 -4.281
MS1 C4 C CH1 0.000 -15.072 2.460 -2.702
MS1 H4 H H 0.000 -14.571 2.797 -1.784
MS1 O1 O O2 0.000 -14.732 1.085 -2.984
MS1 C5 C CH2 0.000 -16.588 2.618 -2.570
MS1 H51 H H 0.000 -17.069 2.293 -3.495
MS1 H52 H H 0.000 -16.829 3.666 -2.384
MS1 O6 O O2 0.000 -17.056 1.820 -1.482
MS1 P P P 0.000 -18.650 2.032 -1.401
MS1 O9 O OP -0.666 -19.285 1.593 -2.702
MS1 O8 O OP -0.666 -19.212 1.209 -0.263
MS1 O7 O OP -0.666 -18.952 3.495 -1.163
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
MS1 OT n/a C START
MS1 C OT CA .
MS1 O C . .
MS1 CA C N .
MS1 HA CA . .
MS1 CB CA CG .
MS1 HB1 CB . .
MS1 HB2 CB . .
MS1 CG CB CD .
MS1 HG1 CG . .
MS1 HG2 CG . .
MS1 CD CG OE1 .
MS1 OE2 CD . .
MS1 OE1 CD . .
MS1 N CA C17 .
MS1 HN N . .
MS1 C17 N C14 .
MS1 O17 C17 . .
MS1 C14 C17 C15 .
MS1 C15 C14 C16 .
MS1 H15 C15 . .
MS1 C16 C15 C11 .
MS1 H16 C16 . .
MS1 C11 C16 N10 .
MS1 C12 C11 C13 .
MS1 H12 C12 . .
MS1 C13 C12 H13 .
MS1 H13 C13 . .
MS1 N10 C11 C42 .
MS1 C9 N10 C6F .
MS1 H91 C9 . .
MS1 H92 C9 . .
MS1 C6F C9 C7F .
MS1 C7F C6F C8F .
MS1 H7F C7F . .
MS1 C8F C7F C8A .
MS1 H8F C8F . .
MS1 C8A C8F N1F .
MS1 N1F C8A C2F .
MS1 C2F N1F N3F .
MS1 N2F C2F H2F1 .
MS1 H2F2 N2F . .
MS1 H2F1 N2F . .
MS1 N3F C2F C4F .
MS1 H3F N3F . .
MS1 C4F N3F C4A .
MS1 O4F C4F . .
MS1 C4A C4F N5F .
MS1 N5F C4A . .
MS1 C42 N10 C2P .
MS1 O42 C42 . .
MS1 C2P C42 C3P .
MS1 H2P C2P . .
MS1 C3P C2P C4P .
MS1 H3P C3P . .
MS1 C4P C3P N9 .
MS1 N9 C4P C1 .
MS1 C8 N9 N7 .
MS1 H8 C8 . .
MS1 N7 C8 C5P .
MS1 C5P N7 C6 .
MS1 C6 C5P O62 .
MS1 N1 C6 HN11 .
MS1 HN12 N1 . .
MS1 HN11 N1 . .
MS1 O62 C6 . .
MS1 C1 N9 C2 .
MS1 H1 C1 . .
MS1 C2 C1 C3 .
MS1 H2 C2 . .
MS1 O2 C2 HO2 .
MS1 HO2 O2 . .
MS1 C3 C2 C4 .
MS1 H3 C3 . .
MS1 O3 C3 HO3 .
MS1 HO3 O3 . .
MS1 C4 C3 C5 .
MS1 H4 C4 . .
MS1 O1 C4 . .
MS1 C5 C4 O6 .
MS1 H51 C5 . .
MS1 H52 C5 . .
MS1 O6 C5 P .
MS1 P O6 O7 .
MS1 O9 P . .
MS1 O8 P . .
MS1 O7 P . END
MS1 C14 C13 . ADD
MS1 C4P C5P . ADD
MS1 C1 O1 . ADD
MS1 C6F N5F . ADD
MS1 C4A C8A . 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
MS1 OE1 CD deloc 1.250 0.020
MS1 OE2 CD deloc 1.250 0.020
MS1 CD CG single 1.510 0.020
MS1 CG CB single 1.524 0.020
MS1 HG1 CG single 1.092 0.020
MS1 HG2 CG single 1.092 0.020
MS1 CB CA single 1.524 0.020
MS1 HB1 CB single 1.092 0.020
MS1 HB2 CB single 1.092 0.020
MS1 N CA single 1.450 0.020
MS1 CA C single 1.500 0.020
MS1 HA CA single 1.099 0.020
MS1 C17 N single 1.330 0.020
MS1 HN N single 1.010 0.020
MS1 O17 C17 double 1.220 0.020
MS1 C14 C17 single 1.500 0.020
MS1 C14 C13 double 1.390 0.020
MS1 C15 C14 single 1.390 0.020
MS1 C13 C12 single 1.390 0.020
MS1 H13 C13 single 1.083 0.020
MS1 C12 C11 double 1.390 0.020
MS1 H12 C12 single 1.083 0.020
MS1 C11 C16 single 1.390 0.020
MS1 N10 C11 single 1.400 0.020
MS1 C16 C15 double 1.390 0.020
MS1 H16 C16 single 1.083 0.020
MS1 H15 C15 single 1.083 0.020
MS1 C42 N10 single 1.330 0.020
MS1 C9 N10 single 1.455 0.020
MS1 O42 C42 double 1.220 0.020
MS1 C2P C42 single 1.475 0.020
MS1 C3P C2P double 1.330 0.020
MS1 H2P C2P single 1.077 0.020
MS1 C4P C3P single 1.483 0.020
MS1 H3P C3P single 1.077 0.020
MS1 C4P C5P double 1.490 0.020
MS1 N9 C4P single 1.337 0.020
MS1 C5P N7 single 1.350 0.020
MS1 C6 C5P single 1.490 0.020
MS1 N7 C8 double 1.350 0.020
MS1 C8 N9 single 1.337 0.020
MS1 H8 C8 single 1.083 0.020
MS1 C1 N9 single 1.485 0.020
MS1 C1 O1 single 1.426 0.020
MS1 C2 C1 single 1.524 0.020
MS1 H1 C1 single 1.099 0.020
MS1 O1 C4 single 1.426 0.020
MS1 C5 C4 single 1.524 0.020
MS1 C4 C3 single 1.524 0.020
MS1 H4 C4 single 1.099 0.020
MS1 O6 C5 single 1.426 0.020
MS1 H51 C5 single 1.092 0.020
MS1 H52 C5 single 1.092 0.020
MS1 P O6 single 1.610 0.020
MS1 O9 P deloc 1.510 0.020
MS1 O8 P deloc 1.510 0.020
MS1 O7 P deloc 1.510 0.020
MS1 O3 C3 single 1.432 0.020
MS1 C3 C2 single 1.524 0.020
MS1 H3 C3 single 1.099 0.020
MS1 HO3 O3 single 0.967 0.020
MS1 O2 C2 single 1.432 0.020
MS1 H2 C2 single 1.099 0.020
MS1 HO2 O2 single 0.967 0.020
MS1 O62 C6 double 1.220 0.020
MS1 N1 C6 single 1.332 0.020
MS1 HN11 N1 single 1.010 0.020
MS1 HN12 N1 single 1.010 0.020
MS1 C6F C9 single 1.511 0.020
MS1 H91 C9 single 1.092 0.020
MS1 H92 C9 single 1.092 0.020
MS1 C6F N5F double 1.350 0.020
MS1 C7F C6F single 1.390 0.020
MS1 N5F C4A single 1.350 0.020
MS1 C4A C8A double 1.490 0.020
MS1 C4A C4F single 1.490 0.020
MS1 N1F C8A single 1.350 0.020
MS1 C8A C8F single 1.390 0.020
MS1 C2F N1F double 1.350 0.020
MS1 N2F C2F single 1.355 0.020
MS1 N3F C2F single 1.337 0.020
MS1 H2F1 N2F single 1.010 0.020
MS1 H2F2 N2F single 1.010 0.020
MS1 C4F N3F single 1.337 0.020
MS1 H3F N3F single 1.040 0.020
MS1 O4F C4F double 1.250 0.020
MS1 C8F C7F double 1.390 0.020
MS1 H8F C8F single 1.083 0.020
MS1 H7F C7F single 1.083 0.020
MS1 O C deloc 1.250 0.020
MS1 C OT deloc 1.250 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
MS1 OT C O 123.000 3.000
MS1 OT C CA 118.500 3.000
MS1 O C CA 118.500 3.000
MS1 C CA HA 108.810 3.000
MS1 C CA CB 109.470 3.000
MS1 C CA N 111.600 3.000
MS1 HA CA CB 108.340 3.000
MS1 HA CA N 108.550 3.000
MS1 CB CA N 110.000 3.000
MS1 CA CB HB1 109.470 3.000
MS1 CA CB HB2 109.470 3.000
MS1 CA CB CG 111.000 3.000
MS1 HB1 CB HB2 107.900 3.000
MS1 HB1 CB CG 109.470 3.000
MS1 HB2 CB CG 109.470 3.000
MS1 CB CG HG1 109.470 3.000
MS1 CB CG HG2 109.470 3.000
MS1 CB CG CD 109.470 3.000
MS1 HG1 CG HG2 107.900 3.000
MS1 HG1 CG CD 109.470 3.000
MS1 HG2 CG CD 109.470 3.000
MS1 CG CD OE2 118.500 3.000
MS1 CG CD OE1 118.500 3.000
MS1 OE2 CD OE1 123.000 3.000
MS1 CA N HN 118.500 3.000
MS1 CA N C17 121.500 3.000
MS1 HN N C17 120.000 3.000
MS1 N C17 O17 123.000 3.000
MS1 N C17 C14 120.000 3.000
MS1 O17 C17 C14 120.500 3.000
MS1 C17 C14 C15 120.000 3.000
MS1 C17 C14 C13 120.000 3.000
MS1 C15 C14 C13 120.000 3.000
MS1 C14 C15 H15 120.000 3.000
MS1 C14 C15 C16 120.000 3.000
MS1 H15 C15 C16 120.000 3.000
MS1 C15 C16 H16 120.000 3.000
MS1 C15 C16 C11 120.000 3.000
MS1 H16 C16 C11 120.000 3.000
MS1 C16 C11 C12 120.000 3.000
MS1 C16 C11 N10 120.000 3.000
MS1 C12 C11 N10 120.000 3.000
MS1 C11 C12 H12 120.000 3.000
MS1 C11 C12 C13 120.000 3.000
MS1 H12 C12 C13 120.000 3.000
MS1 C12 C13 H13 120.000 3.000
MS1 C12 C13 C14 120.000 3.000
MS1 H13 C13 C14 120.000 3.000
MS1 C11 N10 C9 120.000 3.000
MS1 C11 N10 C42 120.000 3.000
MS1 C9 N10 C42 127.000 3.000
MS1 N10 C9 H91 109.470 3.000
MS1 N10 C9 H92 109.470 3.000
MS1 N10 C9 C6F 109.470 3.000
MS1 H91 C9 H92 107.900 3.000
MS1 H91 C9 C6F 109.470 3.000
MS1 H92 C9 C6F 109.470 3.000
MS1 C9 C6F C7F 120.000 3.000
MS1 C9 C6F N5F 120.000 3.000
MS1 C7F C6F N5F 120.000 3.000
MS1 C6F C7F H7F 120.000 3.000
MS1 C6F C7F C8F 120.000 3.000
MS1 H7F C7F C8F 120.000 3.000
MS1 C7F C8F H8F 120.000 3.000
MS1 C7F C8F C8A 120.000 3.000
MS1 H8F C8F C8A 120.000 3.000
MS1 C8F C8A N1F 120.000 3.000
MS1 C8F C8A C4A 120.000 3.000
MS1 N1F C8A C4A 120.000 3.000
MS1 C8A N1F C2F 120.000 3.000
MS1 N1F C2F N2F 120.000 3.000
MS1 N1F C2F N3F 120.000 3.000
MS1 N2F C2F N3F 120.000 3.000
MS1 C2F N2F H2F2 120.000 3.000
MS1 C2F N2F H2F1 120.000 3.000
MS1 H2F2 N2F H2F1 120.000 3.000
MS1 C2F N3F H3F 120.000 3.000
MS1 C2F N3F C4F 120.000 3.000
MS1 H3F N3F C4F 120.000 3.000
MS1 N3F C4F O4F 120.000 3.000
MS1 N3F C4F C4A 120.000 3.000
MS1 O4F C4F C4A 120.000 3.000
MS1 C4F C4A N5F 120.000 3.000
MS1 C4F C4A C8A 120.000 3.000
MS1 N5F C4A C8A 120.000 3.000
MS1 C4A N5F C6F 120.000 3.000
MS1 N10 C42 O42 123.000 3.000
MS1 N10 C42 C2P 116.500 3.000
MS1 O42 C42 C2P 120.500 3.000
MS1 C42 C2P H2P 120.000 3.000
MS1 C42 C2P C3P 120.000 3.000
MS1 H2P C2P C3P 120.000 3.000
MS1 C2P C3P H3P 120.000 3.000
MS1 C2P C3P C4P 120.000 3.000
MS1 H3P C3P C4P 120.000 3.000
MS1 C3P C4P N9 108.000 3.000
MS1 C3P C4P C5P 117.000 3.000
MS1 N9 C4P C5P 108.000 3.000
MS1 C4P N9 C8 108.000 3.000
MS1 C4P N9 C1 126.000 3.000
MS1 C8 N9 C1 126.000 3.000
MS1 N9 C8 H8 126.000 3.000
MS1 N9 C8 N7 108.000 3.000
MS1 H8 C8 N7 126.000 3.000
MS1 C8 N7 C5P 108.000 3.000
MS1 N7 C5P C6 126.000 3.000
MS1 N7 C5P C4P 108.000 3.000
MS1 C6 C5P C4P 117.000 3.000
MS1 C5P C6 N1 120.000 3.000
MS1 C5P C6 O62 120.500 3.000
MS1 N1 C6 O62 123.000 3.000
MS1 C6 N1 HN12 120.000 3.000
MS1 C6 N1 HN11 120.000 3.000
MS1 HN12 N1 HN11 120.000 3.000
MS1 N9 C1 H1 109.470 3.000
MS1 N9 C1 C2 109.470 3.000
MS1 N9 C1 O1 109.470 3.000
MS1 H1 C1 C2 108.340 3.000
MS1 H1 C1 O1 109.470 3.000
MS1 C2 C1 O1 109.470 3.000
MS1 C1 C2 H2 108.340 3.000
MS1 C1 C2 O2 109.470 3.000
MS1 C1 C2 C3 111.000 3.000
MS1 H2 C2 O2 109.470 3.000
MS1 H2 C2 C3 108.340 3.000
MS1 O2 C2 C3 109.470 3.000
MS1 C2 O2 HO2 109.470 3.000
MS1 C2 C3 H3 108.340 3.000
MS1 C2 C3 O3 109.470 3.000
MS1 C2 C3 C4 111.000 3.000
MS1 H3 C3 O3 109.470 3.000
MS1 H3 C3 C4 108.340 3.000
MS1 O3 C3 C4 109.470 3.000
MS1 C3 O3 HO3 109.470 3.000
MS1 C3 C4 H4 108.340 3.000
MS1 C3 C4 O1 109.470 3.000
MS1 C3 C4 C5 111.000 3.000
MS1 H4 C4 O1 109.470 3.000
MS1 H4 C4 C5 108.340 3.000
MS1 O1 C4 C5 109.470 3.000
MS1 C4 O1 C1 111.800 3.000
MS1 C4 C5 H51 109.470 3.000
MS1 C4 C5 H52 109.470 3.000
MS1 C4 C5 O6 109.470 3.000
MS1 H51 C5 H52 107.900 3.000
MS1 H51 C5 O6 109.470 3.000
MS1 H52 C5 O6 109.470 3.000
MS1 C5 O6 P 120.500 3.000
MS1 O6 P O9 108.200 3.000
MS1 O6 P O8 108.200 3.000
MS1 O6 P O7 108.200 3.000
MS1 O9 P O8 119.900 3.000
MS1 O9 P O7 119.900 3.000
MS1 O8 P O7 119.900 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
MS1 var_1 OT C CA N -29.971 20.000 3
MS1 var_2 C CA CB CG 179.996 20.000 3
MS1 var_3 CA CB CG CD -179.979 20.000 3
MS1 var_4 CB CG CD OE1 179.986 20.000 3
MS1 var_5 C CA N C17 -90.033 20.000 3
MS1 CONST_1 CA N C17 C14 180.000 0.000 0
MS1 var_6 N C17 C14 C15 -0.030 20.000 1
MS1 CONST_2 C17 C14 C13 C12 180.000 0.000 0
MS1 CONST_3 C17 C14 C15 C16 180.000 0.000 0
MS1 CONST_4 C14 C15 C16 C11 0.000 0.000 0
MS1 CONST_5 C15 C16 C11 N10 180.000 0.000 0
MS1 CONST_6 C16 C11 C12 C13 0.000 0.000 0
MS1 CONST_7 C11 C12 C13 C14 0.000 0.000 0
MS1 var_7 C16 C11 N10 C42 -172.121 20.000 1
MS1 var_8 C11 N10 C9 C6F 94.393 20.000 1
MS1 var_9 N10 C9 C6F C7F -175.081 20.000 2
MS1 CONST_8 C9 C6F N5F C4A 180.000 0.000 0
MS1 CONST_9 C9 C6F C7F C8F 180.000 0.000 0
MS1 CONST_10 C6F C7F C8F C8A 0.000 0.000 0
MS1 CONST_11 C7F C8F C8A N1F 180.000 0.000 0
MS1 CONST_12 C8F C8A N1F C2F 180.000 0.000 0
MS1 CONST_13 C8A N1F C2F N3F 0.000 0.000 0
MS1 CONST_14 N1F C2F N2F H2F1 0.041 0.000 0
MS1 CONST_15 N1F C2F N3F C4F 0.000 0.000 0
MS1 CONST_16 C2F N3F C4F C4A 0.000 0.000 0
MS1 CONST_17 N3F C4F C4A N5F 180.000 0.000 0
MS1 CONST_18 C4F C4A C8A C8F 180.000 0.000 0
MS1 CONST_19 C4F C4A N5F C6F 180.000 0.000 0
MS1 CONST_20 C11 N10 C42 C2P 180.000 0.000 0
MS1 var_10 N10 C42 C2P C3P 175.006 20.000 1
MS1 CONST_21 C42 C2P C3P C4P -175.024 0.000 0
MS1 var_11 C2P C3P C4P N9 124.200 20.000 1
MS1 CONST_22 C3P C4P C5P N7 180.000 0.000 0
MS1 CONST_23 C3P C4P N9 C1 0.000 0.000 0
MS1 CONST_24 C4P N9 C8 N7 0.000 0.000 0
MS1 CONST_25 N9 C8 N7 C5P 0.000 0.000 0
MS1 CONST_26 C8 N7 C5P C6 180.000 0.000 0
MS1 var_12 N7 C5P C6 O62 174.973 20.000 1
MS1 CONST_27 C5P C6 N1 HN11 180.000 0.000 0
MS1 var_13 C4P N9 C1 C2 91.892 20.000 1
MS1 var_14 N9 C1 O1 C4 -150.000 20.000 1
MS1 var_15 N9 C1 C2 C3 150.000 20.000 3
MS1 var_16 C1 C2 O2 HO2 -176.178 20.000 1
MS1 var_17 C1 C2 C3 C4 0.000 20.000 3
MS1 var_18 C2 C3 O3 HO3 65.363 20.000 1
MS1 var_19 C2 C3 C4 C5 -150.000 20.000 3
MS1 var_20 C3 C4 O1 C1 30.000 20.000 1
MS1 var_21 C3 C4 C5 O6 176.907 20.000 3
MS1 var_22 C4 C5 O6 P -179.980 20.000 1
MS1 var_23 C5 O6 P O7 -59.988 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
MS1 chir_01 CA CB N C positiv
MS1 chir_02 C1 N9 O1 C2 positiv
MS1 chir_03 C4 O1 C5 C3 positiv
MS1 chir_04 C3 C4 O3 C2 negativ
MS1 chir_05 C2 C1 C3 O2 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
MS1 plan-1 CD 0.020
MS1 plan-1 OE1 0.020
MS1 plan-1 OE2 0.020
MS1 plan-1 CG 0.020
MS1 plan-2 N 0.020
MS1 plan-2 CA 0.020
MS1 plan-2 C17 0.020
MS1 plan-2 HN 0.020
MS1 plan-3 C17 0.020
MS1 plan-3 N 0.020
MS1 plan-3 O17 0.020
MS1 plan-3 C14 0.020
MS1 plan-3 HN 0.020
MS1 plan-4 C14 0.020
MS1 plan-4 C17 0.020
MS1 plan-4 C13 0.020
MS1 plan-4 C15 0.020
MS1 plan-4 C12 0.020
MS1 plan-4 C11 0.020
MS1 plan-4 C16 0.020
MS1 plan-4 H13 0.020
MS1 plan-4 H12 0.020
MS1 plan-4 N10 0.020
MS1 plan-4 H16 0.020
MS1 plan-4 H15 0.020
MS1 plan-5 N10 0.020
MS1 plan-5 C11 0.020
MS1 plan-5 C42 0.020
MS1 plan-5 C9 0.020
MS1 plan-6 C42 0.020
MS1 plan-6 N10 0.020
MS1 plan-6 O42 0.020
MS1 plan-6 C2P 0.020
MS1 plan-6 H2P 0.020
MS1 plan-7 C2P 0.020
MS1 plan-7 C42 0.020
MS1 plan-7 C3P 0.020
MS1 plan-7 H2P 0.020
MS1 plan-7 C4P 0.020
MS1 plan-7 H3P 0.020
MS1 plan-8 C4P 0.020
MS1 plan-8 C3P 0.020
MS1 plan-8 C5P 0.020
MS1 plan-8 N9 0.020
MS1 plan-8 N7 0.020
MS1 plan-8 C8 0.020
MS1 plan-8 C6 0.020
MS1 plan-8 H8 0.020
MS1 plan-8 C1 0.020
MS1 plan-8 H3P 0.020
MS1 plan-9 C6 0.020
MS1 plan-9 C5P 0.020
MS1 plan-9 O62 0.020
MS1 plan-9 N1 0.020
MS1 plan-9 HN12 0.020
MS1 plan-9 HN11 0.020
MS1 plan-10 N1 0.020
MS1 plan-10 C6 0.020
MS1 plan-10 HN11 0.020
MS1 plan-10 HN12 0.020
MS1 plan-11 C6F 0.020
MS1 plan-11 C9 0.020
MS1 plan-11 N5F 0.020
MS1 plan-11 C7F 0.020
MS1 plan-11 C8F 0.020
MS1 plan-11 C4A 0.020
MS1 plan-11 C8A 0.020
MS1 plan-11 C4F 0.020
MS1 plan-11 N1F 0.020
MS1 plan-11 C2F 0.020
MS1 plan-11 N3F 0.020
MS1 plan-11 N2F 0.020
MS1 plan-11 H3F 0.020
MS1 plan-11 O4F 0.020
MS1 plan-11 H8F 0.020
MS1 plan-11 H7F 0.020
MS1 plan-11 H2F2 0.020
MS1 plan-11 H2F1 0.020
MS1 plan-12 N2F 0.020
MS1 plan-12 C2F 0.020
MS1 plan-12 H2F1 0.020
MS1 plan-12 H2F2 0.020
MS1 plan-13 C 0.020
MS1 plan-13 CA 0.020
MS1 plan-13 O 0.020
MS1 plan-13 OT 0.020
# ------------------------------------------------------
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