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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
NGP NGP 'NOGALAMYCIN (PROTONATED FORM) ' non-polymer 108 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NGP
#
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
NGP O12 O O 0.000 0.000 0.000 0.000
NGP C12 C CR6 0.000 -1.141 -0.343 0.227
NGP C16 C CR66 0.000 -1.525 -1.763 0.208
NGP C17 C CR66 0.000 -2.843 -2.094 -0.177
NGP C4 C CR6 0.000 -3.244 -3.426 -0.183
NGP O4 O OH1 0.000 -4.512 -3.758 -0.539
NGP HO4 H H 0.000 -5.076 -3.761 0.246
NGP C3 C CR16 0.000 -2.335 -4.415 0.181
NGP H3 H H 0.000 -2.645 -5.453 0.179
NGP C1 C CR6 0.000 -0.619 -2.769 0.561
NGP O1 O O2 0.000 0.641 -2.424 0.901
NGP C30 C CH1 0.000 1.306 -3.478 1.548
NGP H30 H H 0.000 2.368 -3.195 1.527
NGP O2 O O2 0.000 1.246 -4.709 0.855
NGP C34 C CT 0.000 -0.092 -5.199 0.935
NGP C33 C CH1 0.000 -0.391 -5.582 2.393
NGP H33 H H 0.000 0.380 -6.271 2.764
NGP O16 O OH1 0.000 -1.676 -6.201 2.479
NGP H16 H H 0.000 -1.686 -6.997 1.932
NGP C32 C CH1 0.000 -0.376 -4.289 3.222
NGP H32 H H 0.000 -1.181 -3.622 2.883
NGP C31 C CH1 0.000 0.969 -3.610 3.020
NGP H31 H H 0.000 1.750 -4.203 3.517
NGP O15 O OH1 0.000 0.930 -2.306 3.602
NGP H15 H H 0.000 1.784 -1.872 3.476
NGP N1 N NT1 1.000 -0.566 -4.610 4.643
NGP HN1 H H 0.000 -1.437 -5.153 4.760
NGP C24 C CH3 0.000 -0.657 -3.365 5.417
NGP H243 H H 0.000 -0.990 -3.583 6.398
NGP H242 H H 0.000 0.297 -2.907 5.462
NGP H241 H H 0.000 -1.342 -2.707 4.949
NGP C23 C CH3 0.000 0.573 -5.402 5.122
NGP H233 H H 0.000 0.375 -5.747 6.103
NGP H232 H H 0.000 0.723 -6.230 4.480
NGP H231 H H 0.000 1.444 -4.799 5.129
NGP C22 C CH3 0.000 -0.265 -6.417 0.024
NGP H223 H H 0.000 -1.261 -6.771 0.092
NGP H222 H H 0.000 -0.056 -6.142 -0.978
NGP H22A H H 0.000 0.403 -7.182 0.325
NGP C2 C CR6 0.000 -1.043 -4.092 0.545
NGP C21 C CH1 0.000 -2.217 0.675 0.538
NGP H221 H H 0.000 -2.434 0.659 1.615
NGP C18 C CR6 0.000 -3.466 0.330 -0.230
NGP C5 C CR6 0.000 -3.760 -1.010 -0.582
NGP O5 O O 0.000 -4.764 -1.266 -1.222
NGP C11 C C1 0.000 -1.733 2.041 0.147
NGP H11 H H 0.000 -0.675 2.242 0.143
NGP C20 C C 0.000 -2.569 3.002 -0.190
NGP C10 C CH1 0.000 -1.972 4.341 -0.538
NGP H10 H H 0.000 -1.937 4.967 0.365
NGP C14 C C 0.000 -0.572 4.140 -1.057
NGP O14 O O -0.500 -0.386 3.858 -2.261
NGP O10 O O2 -0.500 0.405 4.254 -0.284
NGP C15 C CH3 0.000 1.826 4.069 -0.728
NGP H153 H H 0.000 1.969 3.086 -1.114
NGP H152 H H 0.000 2.070 4.771 -1.491
NGP H151 H H 0.000 2.492 4.212 0.090
NGP C9 C CT 0.000 -2.808 5.044 -1.604
NGP O9 O OH1 0.000 -2.719 4.326 -2.836
NGP HO9 H H 0.000 -3.262 4.765 -3.505
NGP C13 C CH3 0.000 -2.295 6.471 -1.802
NGP H133 H H 0.000 -1.288 6.444 -2.129
NGP H132 H H 0.000 -2.888 6.964 -2.529
NGP H131 H H 0.000 -2.353 6.999 -0.885
NGP C8 C CH2 0.000 -4.264 5.080 -1.131
NGP H82 H H 0.000 -4.857 5.704 -1.803
NGP H81 H H 0.000 -4.314 5.488 -0.119
NGP C19 C CH1 0.000 -4.041 2.747 -0.200
NGP H119 H H 0.000 -4.419 2.909 0.820
NGP C6 C C 0.000 -4.321 1.310 -0.577
NGP O6 O OH1 0.000 -5.443 1.008 -1.260
NGP HO6 H H 0.000 -6.181 0.899 -0.643
NGP C7 C CH1 0.000 -4.816 3.659 -1.136
NGP H7 H H 0.000 -4.757 3.257 -2.157
NGP O7 O O2 0.000 -6.185 3.691 -0.727
NGP "C1'" C CH1 0.000 -6.964 3.882 -1.909
NGP "H1'" H H 0.000 -6.715 3.102 -2.641
NGP "O1'" O O2 0.000 -6.676 5.164 -2.464
NGP "C5'" C CH1 0.000 -7.333 5.244 -3.728
NGP "H5'" H H 0.000 -7.020 6.162 -4.245
NGP C25 C CH3 0.000 -6.951 4.028 -4.576
NGP H253 H H 0.000 -5.900 4.004 -4.708
NGP H252 H H 0.000 -7.264 3.142 -4.086
NGP H251 H H 0.000 -7.423 4.093 -5.522
NGP "C4'" C CH1 0.000 -8.849 5.266 -3.524
NGP "H4'" H H 0.000 -9.350 5.350 -4.499
NGP "O4'" O O2 0.000 -9.205 6.383 -2.707
NGP C26 C CH3 0.000 -9.451 7.479 -3.589
NGP H263 H H 0.000 -8.576 7.686 -4.148
NGP H262 H H 0.000 -10.241 7.230 -4.250
NGP H261 H H 0.000 -9.720 8.334 -3.025
NGP "C3'" C CT 0.000 -9.281 3.967 -2.835
NGP C28 C CH3 0.000 -10.767 4.043 -2.476
NGP H283 H H 0.000 -11.324 4.325 -3.332
NGP H282 H H 0.000 -11.099 3.096 -2.137
NGP H281 H H 0.000 -10.911 4.762 -1.711
NGP "O3'" O O2 0.000 -9.052 2.860 -3.709
NGP C27 C CH3 0.000 -9.945 3.015 -4.814
NGP H273 H H 0.000 -9.848 2.186 -5.466
NGP H272 H H 0.000 -10.941 3.069 -4.459
NGP H271 H H 0.000 -9.708 3.905 -5.338
NGP "C2'" C CH1 0.000 -8.451 3.794 -1.555
NGP "H2'" H H 0.000 -8.707 4.588 -0.840
NGP "O2'" O O2 0.000 -8.729 2.519 -0.973
NGP C29 C CH3 0.000 -8.545 2.659 0.437
NGP H293 H H 0.000 -7.547 2.953 0.636
NGP H292 H H 0.000 -9.210 3.395 0.809
NGP H291 H H 0.000 -8.741 1.733 0.913
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
NGP O12 n/a C12 START
NGP C12 O12 C21 .
NGP C16 C12 C1 .
NGP C17 C16 C4 .
NGP C4 C17 C3 .
NGP O4 C4 HO4 .
NGP HO4 O4 . .
NGP C3 C4 H3 .
NGP H3 C3 . .
NGP C1 C16 O1 .
NGP O1 C1 C30 .
NGP C30 O1 O2 .
NGP H30 C30 . .
NGP O2 C30 C34 .
NGP C34 O2 C2 .
NGP C33 C34 C32 .
NGP H33 C33 . .
NGP O16 C33 H16 .
NGP H16 O16 . .
NGP C32 C33 N1 .
NGP H32 C32 . .
NGP C31 C32 O15 .
NGP H31 C31 . .
NGP O15 C31 H15 .
NGP H15 O15 . .
NGP N1 C32 C23 .
NGP HN1 N1 . .
NGP C24 N1 H241 .
NGP H243 C24 . .
NGP H242 C24 . .
NGP H241 C24 . .
NGP C23 N1 H231 .
NGP H233 C23 . .
NGP H232 C23 . .
NGP H231 C23 . .
NGP C22 C34 H22A .
NGP H223 C22 . .
NGP H222 C22 . .
NGP H22A C22 . .
NGP C2 C34 . .
NGP C21 C12 C11 .
NGP H221 C21 . .
NGP C18 C21 C5 .
NGP C5 C18 O5 .
NGP O5 C5 . .
NGP C11 C21 C20 .
NGP H11 C11 . .
NGP C20 C11 C19 .
NGP C10 C20 C9 .
NGP H10 C10 . .
NGP C14 C10 O10 .
NGP O14 C14 . .
NGP O10 C14 C15 .
NGP C15 O10 H151 .
NGP H153 C15 . .
NGP H152 C15 . .
NGP H151 C15 . .
NGP C9 C10 C8 .
NGP O9 C9 HO9 .
NGP HO9 O9 . .
NGP C13 C9 H131 .
NGP H133 C13 . .
NGP H132 C13 . .
NGP H131 C13 . .
NGP C8 C9 H81 .
NGP H82 C8 . .
NGP H81 C8 . .
NGP C19 C20 C7 .
NGP H119 C19 . .
NGP C6 C19 O6 .
NGP O6 C6 HO6 .
NGP HO6 O6 . .
NGP C7 C19 O7 .
NGP H7 C7 . .
NGP O7 C7 "C1'" .
NGP "C1'" O7 "O1'" .
NGP "H1'" "C1'" . .
NGP "O1'" "C1'" "C5'" .
NGP "C5'" "O1'" "C4'" .
NGP "H5'" "C5'" . .
NGP C25 "C5'" H251 .
NGP H253 C25 . .
NGP H252 C25 . .
NGP H251 C25 . .
NGP "C4'" "C5'" "C3'" .
NGP "H4'" "C4'" . .
NGP "O4'" "C4'" C26 .
NGP C26 "O4'" H261 .
NGP H263 C26 . .
NGP H262 C26 . .
NGP H261 C26 . .
NGP "C3'" "C4'" "C2'" .
NGP C28 "C3'" H281 .
NGP H283 C28 . .
NGP H282 C28 . .
NGP H281 C28 . .
NGP "O3'" "C3'" C27 .
NGP C27 "O3'" H271 .
NGP H273 C27 . .
NGP H272 C27 . .
NGP H271 C27 . .
NGP "C2'" "C3'" "O2'" .
NGP "H2'" "C2'" . .
NGP "O2'" "C2'" C29 .
NGP C29 "O2'" H291 .
NGP H293 C29 . .
NGP H292 C29 . .
NGP H291 C29 . END
NGP C1 C2 . ADD
NGP C2 C3 . ADD
NGP C5 C17 . ADD
NGP C6 C18 . ADD
NGP C7 C8 . ADD
NGP C30 C31 . ADD
NGP "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
NGP C1 C2 double 1.487 0.020
NGP C1 C16 single 1.490 0.020
NGP O1 C1 single 1.370 0.020
NGP C2 C3 single 1.390 0.020
NGP C2 C34 single 1.500 0.020
NGP C3 C4 double 1.390 0.020
NGP H3 C3 single 1.083 0.020
NGP C4 C17 single 1.490 0.020
NGP O4 C4 single 1.362 0.020
NGP C5 C17 single 1.490 0.020
NGP C5 C18 single 1.487 0.020
NGP O5 C5 double 1.250 0.020
NGP C6 C18 double 1.500 0.020
NGP C6 C19 single 1.500 0.020
NGP O6 C6 single 1.330 0.020
NGP C7 C8 single 1.524 0.020
NGP C7 C19 single 1.524 0.020
NGP O7 C7 single 1.426 0.020
NGP H7 C7 single 1.099 0.020
NGP C8 C9 single 1.524 0.020
NGP H81 C8 single 1.092 0.020
NGP H82 C8 single 1.092 0.020
NGP C9 C10 single 1.524 0.020
NGP C13 C9 single 1.524 0.020
NGP O9 C9 single 1.432 0.020
NGP C14 C10 single 1.500 0.020
NGP C10 C20 single 1.500 0.020
NGP H10 C10 single 1.099 0.020
NGP C20 C11 double 1.340 0.020
NGP C11 C21 single 1.510 0.020
NGP H11 C11 single 1.077 0.020
NGP C16 C12 single 1.490 0.020
NGP C21 C12 single 1.480 0.020
NGP C12 O12 double 1.250 0.020
NGP H131 C13 single 1.059 0.020
NGP H132 C13 single 1.059 0.020
NGP H133 C13 single 1.059 0.020
NGP O10 C14 deloc 1.454 0.020
NGP O14 C14 deloc 1.220 0.020
NGP C15 O10 single 1.426 0.020
NGP H151 C15 single 1.059 0.020
NGP H152 C15 single 1.059 0.020
NGP H153 C15 single 1.059 0.020
NGP C17 C16 double 1.490 0.020
NGP C18 C21 single 1.480 0.020
NGP C19 C20 single 1.500 0.020
NGP H119 C19 single 1.099 0.020
NGP H221 C21 single 1.099 0.020
NGP C22 C34 single 1.524 0.020
NGP H22A C22 single 1.059 0.020
NGP H222 C22 single 1.059 0.020
NGP H223 C22 single 1.059 0.020
NGP C23 N1 single 1.472 0.020
NGP H231 C23 single 1.059 0.020
NGP H232 C23 single 1.059 0.020
NGP H233 C23 single 1.059 0.020
NGP C24 N1 single 1.472 0.020
NGP H241 C24 single 1.059 0.020
NGP H242 C24 single 1.059 0.020
NGP H243 C24 single 1.059 0.020
NGP C25 "C5'" single 1.524 0.020
NGP H251 C25 single 1.059 0.020
NGP H252 C25 single 1.059 0.020
NGP H253 C25 single 1.059 0.020
NGP C26 "O4'" single 1.426 0.020
NGP H261 C26 single 1.059 0.020
NGP H262 C26 single 1.059 0.020
NGP H263 C26 single 1.059 0.020
NGP C27 "O3'" single 1.426 0.020
NGP H271 C27 single 1.059 0.020
NGP H272 C27 single 1.059 0.020
NGP H273 C27 single 1.059 0.020
NGP C28 "C3'" single 1.524 0.020
NGP H281 C28 single 1.059 0.020
NGP H282 C28 single 1.059 0.020
NGP H283 C28 single 1.059 0.020
NGP C29 "O2'" single 1.426 0.020
NGP H291 C29 single 1.059 0.020
NGP H292 C29 single 1.059 0.020
NGP H293 C29 single 1.059 0.020
NGP C30 C31 single 1.524 0.020
NGP C30 O1 single 1.426 0.020
NGP O2 C30 single 1.426 0.020
NGP H30 C30 single 1.099 0.020
NGP C31 C32 single 1.524 0.020
NGP O15 C31 single 1.432 0.020
NGP H31 C31 single 1.099 0.020
NGP C32 C33 single 1.524 0.020
NGP N1 C32 single 1.475 0.020
NGP H32 C32 single 1.099 0.020
NGP C33 C34 single 1.524 0.020
NGP O16 C33 single 1.432 0.020
NGP H33 C33 single 1.099 0.020
NGP C34 O2 single 1.426 0.020
NGP "C1'" "C2'" single 1.524 0.020
NGP "C1'" O7 single 1.426 0.020
NGP "O1'" "C1'" single 1.426 0.020
NGP "H1'" "C1'" single 1.099 0.020
NGP "C2'" "C3'" single 1.524 0.020
NGP "O2'" "C2'" single 1.426 0.020
NGP "H2'" "C2'" single 1.099 0.020
NGP "C3'" "C4'" single 1.524 0.020
NGP "O3'" "C3'" single 1.426 0.020
NGP "C4'" "C5'" single 1.524 0.020
NGP "O4'" "C4'" single 1.426 0.020
NGP "H4'" "C4'" single 1.099 0.020
NGP "C5'" "O1'" single 1.426 0.020
NGP "H5'" "C5'" single 1.099 0.020
NGP HN1 N1 single 1.033 0.020
NGP HO4 O4 single 0.967 0.020
NGP HO6 O6 single 0.967 0.020
NGP HO9 O9 single 0.967 0.020
NGP H15 O15 single 0.967 0.020
NGP H16 O16 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
NGP O12 C12 C16 120.000 3.000
NGP O12 C12 C21 120.000 3.000
NGP C16 C12 C21 120.000 3.000
NGP C12 C16 C17 120.000 3.000
NGP C12 C16 C1 120.000 3.000
NGP C17 C16 C1 120.000 3.000
NGP C16 C17 C4 120.000 3.000
NGP C16 C17 C5 120.000 3.000
NGP C4 C17 C5 120.000 3.000
NGP C17 C4 O4 120.000 3.000
NGP C17 C4 C3 120.000 3.000
NGP O4 C4 C3 120.000 3.000
NGP C4 O4 HO4 109.470 3.000
NGP C4 C3 H3 120.000 3.000
NGP C4 C3 C2 120.000 3.000
NGP H3 C3 C2 120.000 3.000
NGP C16 C1 O1 120.000 3.000
NGP C16 C1 C2 120.000 3.000
NGP O1 C1 C2 120.000 3.000
NGP C1 O1 C30 120.000 3.000
NGP O1 C30 H30 109.470 3.000
NGP O1 C30 O2 109.470 3.000
NGP O1 C30 C31 109.470 3.000
NGP H30 C30 O2 109.470 3.000
NGP H30 C30 C31 108.340 3.000
NGP O2 C30 C31 109.470 3.000
NGP C30 O2 C34 111.800 3.000
NGP O2 C34 C33 109.470 3.000
NGP O2 C34 C22 109.470 3.000
NGP O2 C34 C2 109.500 3.000
NGP C33 C34 C22 111.000 3.000
NGP C33 C34 C2 109.500 3.000
NGP C22 C34 C2 109.500 3.000
NGP C34 C33 H33 108.340 3.000
NGP C34 C33 O16 109.470 3.000
NGP C34 C33 C32 111.000 3.000
NGP H33 C33 O16 109.470 3.000
NGP H33 C33 C32 108.340 3.000
NGP O16 C33 C32 109.470 3.000
NGP C33 O16 H16 109.470 3.000
NGP C33 C32 H32 108.340 3.000
NGP C33 C32 C31 111.000 3.000
NGP C33 C32 N1 109.500 3.000
NGP H32 C32 C31 108.340 3.000
NGP H32 C32 N1 109.500 3.000
NGP C31 C32 N1 109.500 3.000
NGP C32 C31 H31 108.340 3.000
NGP C32 C31 O15 109.470 3.000
NGP C32 C31 C30 111.000 3.000
NGP H31 C31 O15 109.470 3.000
NGP H31 C31 C30 108.340 3.000
NGP O15 C31 C30 109.470 3.000
NGP C31 O15 H15 109.470 3.000
NGP C32 N1 HN1 109.500 3.000
NGP C32 N1 C24 109.500 3.000
NGP C32 N1 C23 109.500 3.000
NGP HN1 N1 C24 109.500 3.000
NGP HN1 N1 C23 109.500 3.000
NGP C24 N1 C23 109.500 3.000
NGP N1 C24 H243 109.500 3.000
NGP N1 C24 H242 109.500 3.000
NGP N1 C24 H241 109.500 3.000
NGP H243 C24 H242 109.470 3.000
NGP H243 C24 H241 109.470 3.000
NGP H242 C24 H241 109.470 3.000
NGP N1 C23 H233 109.500 3.000
NGP N1 C23 H232 109.500 3.000
NGP N1 C23 H231 109.500 3.000
NGP H233 C23 H232 109.470 3.000
NGP H233 C23 H231 109.470 3.000
NGP H232 C23 H231 109.470 3.000
NGP C34 C22 H223 109.470 3.000
NGP C34 C22 H222 109.470 3.000
NGP C34 C22 H22A 109.470 3.000
NGP H223 C22 H222 109.470 3.000
NGP H223 C22 H22A 109.470 3.000
NGP H222 C22 H22A 109.470 3.000
NGP C34 C2 C1 120.000 3.000
NGP C34 C2 C3 120.000 3.000
NGP C1 C2 C3 120.000 3.000
NGP C12 C21 H221 109.470 3.000
NGP C12 C21 C18 109.500 3.000
NGP C12 C21 C11 109.500 3.000
NGP H221 C21 C18 109.470 3.000
NGP H221 C21 C11 108.810 3.000
NGP C18 C21 C11 109.500 3.000
NGP C21 C18 C5 120.000 3.000
NGP C21 C18 C6 120.000 3.000
NGP C5 C18 C6 120.000 3.000
NGP C18 C5 O5 120.000 3.000
NGP C18 C5 C17 120.000 3.000
NGP O5 C5 C17 120.000 3.000
NGP C21 C11 H11 120.000 3.000
NGP C21 C11 C20 120.500 3.000
NGP H11 C11 C20 120.000 3.000
NGP C11 C20 C10 120.000 3.000
NGP C11 C20 C19 120.000 3.000
NGP C10 C20 C19 120.000 3.000
NGP C20 C10 H10 108.810 3.000
NGP C20 C10 C14 111.000 3.000
NGP C20 C10 C9 109.470 3.000
NGP H10 C10 C14 108.810 3.000
NGP H10 C10 C9 108.340 3.000
NGP C14 C10 C9 109.470 3.000
NGP C10 C14 O14 120.500 3.000
NGP C10 C14 O10 120.000 3.000
NGP O14 C14 O10 119.000 3.000
NGP C14 O10 C15 120.000 3.000
NGP O10 C15 H153 109.470 3.000
NGP O10 C15 H152 109.470 3.000
NGP O10 C15 H151 109.470 3.000
NGP H153 C15 H152 109.470 3.000
NGP H153 C15 H151 109.470 3.000
NGP H152 C15 H151 109.470 3.000
NGP C10 C9 O9 109.470 3.000
NGP C10 C9 C13 111.000 3.000
NGP C10 C9 C8 111.000 3.000
NGP O9 C9 C13 109.470 3.000
NGP O9 C9 C8 109.470 3.000
NGP C13 C9 C8 111.000 3.000
NGP C9 O9 HO9 109.470 3.000
NGP C9 C13 H133 109.470 3.000
NGP C9 C13 H132 109.470 3.000
NGP C9 C13 H131 109.470 3.000
NGP H133 C13 H132 109.470 3.000
NGP H133 C13 H131 109.470 3.000
NGP H132 C13 H131 109.470 3.000
NGP C9 C8 H82 109.470 3.000
NGP C9 C8 H81 109.470 3.000
NGP C9 C8 C7 111.000 3.000
NGP H82 C8 H81 107.900 3.000
NGP H82 C8 C7 109.470 3.000
NGP H81 C8 C7 109.470 3.000
NGP C20 C19 H119 108.810 3.000
NGP C20 C19 C6 111.000 3.000
NGP C20 C19 C7 109.470 3.000
NGP H119 C19 C6 108.810 3.000
NGP H119 C19 C7 108.340 3.000
NGP C6 C19 C7 109.470 3.000
NGP C19 C6 O6 120.000 3.000
NGP C19 C6 C18 120.000 3.000
NGP O6 C6 C18 120.000 3.000
NGP C6 O6 HO6 109.470 3.000
NGP C19 C7 H7 108.340 3.000
NGP C19 C7 O7 109.470 3.000
NGP C19 C7 C8 111.000 3.000
NGP H7 C7 O7 109.470 3.000
NGP H7 C7 C8 108.340 3.000
NGP O7 C7 C8 109.470 3.000
NGP C7 O7 "C1'" 111.800 3.000
NGP O7 "C1'" "H1'" 109.470 3.000
NGP O7 "C1'" "O1'" 109.470 3.000
NGP O7 "C1'" "C2'" 109.470 3.000
NGP "H1'" "C1'" "O1'" 109.470 3.000
NGP "H1'" "C1'" "C2'" 108.340 3.000
NGP "O1'" "C1'" "C2'" 109.470 3.000
NGP "C1'" "O1'" "C5'" 111.800 3.000
NGP "O1'" "C5'" "H5'" 109.470 3.000
NGP "O1'" "C5'" C25 109.470 3.000
NGP "O1'" "C5'" "C4'" 109.470 3.000
NGP "H5'" "C5'" C25 108.340 3.000
NGP "H5'" "C5'" "C4'" 108.340 3.000
NGP C25 "C5'" "C4'" 111.000 3.000
NGP "C5'" C25 H253 109.470 3.000
NGP "C5'" C25 H252 109.470 3.000
NGP "C5'" C25 H251 109.470 3.000
NGP H253 C25 H252 109.470 3.000
NGP H253 C25 H251 109.470 3.000
NGP H252 C25 H251 109.470 3.000
NGP "C5'" "C4'" "H4'" 108.340 3.000
NGP "C5'" "C4'" "O4'" 109.470 3.000
NGP "C5'" "C4'" "C3'" 111.000 3.000
NGP "H4'" "C4'" "O4'" 109.470 3.000
NGP "H4'" "C4'" "C3'" 108.340 3.000
NGP "O4'" "C4'" "C3'" 109.470 3.000
NGP "C4'" "O4'" C26 111.800 3.000
NGP "O4'" C26 H263 109.470 3.000
NGP "O4'" C26 H262 109.470 3.000
NGP "O4'" C26 H261 109.470 3.000
NGP H263 C26 H262 109.470 3.000
NGP H263 C26 H261 109.470 3.000
NGP H262 C26 H261 109.470 3.000
NGP "C4'" "C3'" C28 111.000 3.000
NGP "C4'" "C3'" "O3'" 109.470 3.000
NGP "C4'" "C3'" "C2'" 111.000 3.000
NGP C28 "C3'" "O3'" 109.470 3.000
NGP C28 "C3'" "C2'" 111.000 3.000
NGP "O3'" "C3'" "C2'" 109.470 3.000
NGP "C3'" C28 H283 109.470 3.000
NGP "C3'" C28 H282 109.470 3.000
NGP "C3'" C28 H281 109.470 3.000
NGP H283 C28 H282 109.470 3.000
NGP H283 C28 H281 109.470 3.000
NGP H282 C28 H281 109.470 3.000
NGP "C3'" "O3'" C27 120.000 3.000
NGP "O3'" C27 H273 109.470 3.000
NGP "O3'" C27 H272 109.470 3.000
NGP "O3'" C27 H271 109.470 3.000
NGP H273 C27 H272 109.470 3.000
NGP H273 C27 H271 109.470 3.000
NGP H272 C27 H271 109.470 3.000
NGP "C3'" "C2'" "H2'" 108.340 3.000
NGP "C3'" "C2'" "O2'" 109.470 3.000
NGP "C3'" "C2'" "C1'" 111.000 3.000
NGP "H2'" "C2'" "O2'" 109.470 3.000
NGP "H2'" "C2'" "C1'" 108.340 3.000
NGP "O2'" "C2'" "C1'" 109.470 3.000
NGP "C2'" "O2'" C29 111.800 3.000
NGP "O2'" C29 H293 109.470 3.000
NGP "O2'" C29 H292 109.470 3.000
NGP "O2'" C29 H291 109.470 3.000
NGP H293 C29 H292 109.470 3.000
NGP H293 C29 H291 109.470 3.000
NGP H292 C29 H291 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
NGP CONST_1 O12 C12 C16 C1 30.000 0.000 0
NGP CONST_2 C12 C16 C17 C4 180.000 0.000 0
NGP CONST_3 C16 C17 C4 C3 0.000 0.000 0
NGP var_1 C17 C4 O4 HO4 -89.940 20.000 1
NGP CONST_4 C17 C4 C3 C2 0.000 0.000 0
NGP CONST_5 C12 C16 C1 O1 0.000 0.000 0
NGP CONST_6 C16 C1 C2 C34 180.000 0.000 0
NGP var_2 C16 C1 O1 C30 150.000 20.000 1
NGP var_3 C1 O1 C30 O2 60.000 20.000 1
NGP var_4 O1 C30 C31 C32 78.359 20.000 3
NGP var_5 O1 C30 O2 C34 -60.000 20.000 1
NGP var_6 C30 O2 C34 C2 60.000 20.000 1
NGP var_7 O2 C34 C33 C32 66.174 20.000 1
NGP var_8 C34 C33 O16 H16 60.031 20.000 1
NGP var_9 C34 C33 C32 N1 -176.134 20.000 3
NGP var_10 C33 C32 C31 O15 170.704 20.000 3
NGP var_11 C32 C31 O15 H15 179.998 20.000 1
NGP var_12 C33 C32 N1 C23 64.486 20.000 1
NGP var_13 C32 N1 C24 H241 48.395 20.000 1
NGP var_14 C32 N1 C23 H231 67.808 20.000 1
NGP var_15 O2 C34 C22 H22A 59.975 20.000 1
NGP var_16 O2 C34 C2 C1 -30.000 20.000 1
NGP CONST_7 C34 C2 C3 C4 180.000 0.000 0
NGP var_17 O12 C12 C21 C11 30.000 20.000 1
NGP CONST_8 C12 C21 C18 C5 30.000 0.000 0
NGP CONST_9 C21 C18 C5 O5 180.000 0.000 0
NGP CONST_10 C18 C5 C17 C16 -30.000 0.000 0
NGP var_18 C12 C21 C11 C20 150.000 20.000 1
NGP var_19 C21 C11 C20 C19 0.000 20.000 1
NGP var_20 C11 C20 C10 C9 150.000 20.000 3
NGP var_21 C20 C10 C14 O10 -95.831 20.000 3
NGP var_22 C10 C14 O10 C15 -179.956 20.000 1
NGP var_23 C14 O10 C15 H151 179.966 20.000 1
NGP var_24 C20 C10 C9 C8 60.000 20.000 1
NGP var_25 C10 C9 O9 HO9 179.027 20.000 1
NGP var_26 C10 C9 C13 H131 -58.931 20.000 1
NGP var_27 C10 C9 C8 C7 -60.000 20.000 1
NGP var_28 C11 C20 C19 C7 -150.000 20.000 3
NGP var_29 C20 C19 C6 O6 -150.000 20.000 3
NGP var_30 C19 C6 C18 C21 0.000 20.000 1
NGP var_31 C19 C6 O6 HO6 -84.600 20.000 1
NGP var_32 C20 C19 C7 O7 -150.000 20.000 3
NGP var_33 C19 C7 C8 C9 60.000 20.000 3
NGP var_34 C19 C7 O7 "C1'" -148.793 20.000 1
NGP var_35 C7 O7 "C1'" "O1'" -65.046 20.000 1
NGP var_36 O7 "C1'" "C2'" "C3'" 180.000 20.000 3
NGP var_37 O7 "C1'" "O1'" "C5'" 180.000 20.000 1
NGP var_38 "C1'" "O1'" "C5'" "C4'" 60.000 20.000 1
NGP var_39 "O1'" "C5'" C25 H251 -178.989 20.000 3
NGP var_40 "O1'" "C5'" "C4'" "C3'" -60.000 20.000 3
NGP var_41 "C5'" "C4'" "O4'" C26 90.199 20.000 1
NGP var_42 "C4'" "O4'" C26 H261 -179.994 20.000 1
NGP var_43 "C5'" "C4'" "C3'" "C2'" 60.000 20.000 1
NGP var_44 "C4'" "C3'" C28 H281 -68.548 20.000 1
NGP var_45 "C4'" "C3'" "O3'" C27 -66.435 20.000 1
NGP var_46 "C3'" "O3'" C27 H271 63.067 20.000 1
NGP var_47 "C4'" "C3'" "C2'" "O2'" 180.000 20.000 1
NGP var_48 "C3'" "C2'" "O2'" C29 -150.407 20.000 1
NGP var_49 "C2'" "O2'" C29 H291 179.973 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
NGP chir_01 C7 C8 C19 O7 negativ
NGP chir_02 C9 C8 C10 C13 positiv
NGP chir_03 C10 C9 C14 C20 positiv
NGP chir_04 C19 C6 C7 C20 positiv
NGP chir_05 C21 C11 C12 C18 positiv
NGP chir_06 C30 C31 O1 O2 positiv
NGP chir_07 C31 C30 C32 O15 positiv
NGP chir_08 C32 C31 C33 N1 negativ
NGP chir_09 C33 C32 C34 O16 positiv
NGP chir_10 C34 C2 C22 C33 positiv
NGP chir_11 "C1'" "C2'" O7 "O1'" positiv
NGP chir_12 "C2'" "C1'" "C3'" "O2'" negativ
NGP chir_13 "C3'" C28 "C2'" "C4'" positiv
NGP chir_14 "C4'" "C3'" "C5'" "O4'" positiv
NGP chir_15 "C5'" C25 "C4'" "O1'" negativ
NGP chir_16 N1 C23 C24 C32 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
NGP plan-1 C1 0.020
NGP plan-1 C2 0.020
NGP plan-1 C16 0.020
NGP plan-1 O1 0.020
NGP plan-1 C3 0.020
NGP plan-1 C4 0.020
NGP plan-1 C34 0.020
NGP plan-1 H3 0.020
NGP plan-1 C17 0.020
NGP plan-1 O4 0.020
NGP plan-1 C5 0.020
NGP plan-1 C18 0.020
NGP plan-1 O5 0.020
NGP plan-1 C12 0.020
NGP plan-1 C21 0.020
NGP plan-1 O12 0.020
NGP plan-1 C6 0.020
NGP plan-2 C6 0.020
NGP plan-2 C18 0.020
NGP plan-2 C19 0.020
NGP plan-2 O6 0.020
NGP plan-3 C11 0.020
NGP plan-3 C20 0.020
NGP plan-3 C21 0.020
NGP plan-3 H11 0.020
NGP plan-4 C14 0.020
NGP plan-4 C10 0.020
NGP plan-4 O10 0.020
NGP plan-4 O14 0.020
NGP plan-5 C20 0.020
NGP plan-5 C10 0.020
NGP plan-5 C11 0.020
NGP plan-5 C19 0.020
NGP plan-5 H11 0.020
# ------------------------------------------------------
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