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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
RXP RXP '"1-BENZYLOXYCARBONYLAMINO-2-PHENYL-E' non-polymer 93 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RXP
#
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
RXP O5 O O 0.000 0.000 0.000 0.000
RXP C30 C C 0.000 -0.031 1.045 0.617
RXP O6 O O2 0.000 0.877 1.286 1.582
RXP C31 C CH2 0.000 1.894 0.295 1.883
RXP H311 H H 0.000 2.497 0.110 0.991
RXP H312 H H 0.000 1.415 -0.635 2.196
RXP C32 C CR6 0.000 2.779 0.803 2.993
RXP C37 C CR16 0.000 3.913 1.533 2.693
RXP H37 H H 0.000 4.168 1.737 1.660
RXP C36 C CR16 0.000 4.722 2.004 3.711
RXP H36 H H 0.000 5.608 2.580 3.476
RXP C35 C CR16 0.000 4.399 1.738 5.029
RXP H35 H H 0.000 5.033 2.104 5.826
RXP C34 C CR16 0.000 3.267 1.003 5.328
RXP H34 H H 0.000 3.016 0.793 6.360
RXP C33 C CR16 0.000 2.457 0.536 4.311
RXP H33 H H 0.000 1.569 -0.038 4.546
RXP N4 N NH1 0.000 -0.976 1.964 0.338
RXP HN4 H H 0.000 -1.003 2.833 0.852
RXP C22 C CH1 0.000 -1.964 1.703 -0.711
RXP H22 H H 0.000 -1.520 1.055 -1.479
RXP C23 C CH2 0.000 -2.396 3.027 -1.347
RXP H231 H H 0.000 -2.749 3.706 -0.568
RXP H232 H H 0.000 -3.201 2.842 -2.060
RXP C24 C CR6 0.000 -1.222 3.647 -2.061
RXP C26 C CR16 0.000 -0.330 4.440 -1.364
RXP H26 H H 0.000 -0.476 4.619 -0.306
RXP C28 C CR16 0.000 0.750 5.004 -2.018
RXP H28 H H 0.000 1.454 5.619 -1.471
RXP C29 C CR16 0.000 0.931 4.784 -3.371
RXP H29 H H 0.000 1.774 5.230 -3.885
RXP C27 C CR16 0.000 0.035 3.995 -4.068
RXP H27 H H 0.000 0.176 3.823 -5.128
RXP C25 C CR16 0.000 -1.041 3.427 -3.413
RXP H25 H H 0.000 -1.743 2.808 -3.959
RXP P P P 0.000 -3.418 0.876 0.013
RXP O1P O O 0.000 -2.984 -0.342 0.732
RXP O2P O OH1 0.000 -4.144 1.876 1.045
RXP HOP H H 0.000 -4.489 2.725 0.735
RXP C21 C CH2 0.000 -4.581 0.420 -1.312
RXP H211 H H 0.000 -4.055 -0.158 -2.074
RXP H212 H H 0.000 -4.992 1.326 -1.762
RXP C20 C CH1 0.000 -5.718 -0.421 -0.726
RXP H20 H H 0.000 -5.303 -1.333 -0.273
RXP C13 C CH2 0.000 -6.453 0.390 0.342
RXP H131 H H 0.000 -6.902 1.274 -0.117
RXP H132 H H 0.000 -5.746 0.702 1.114
RXP C38 C CH2 0.000 -7.550 -0.472 0.971
RXP H381 H H 0.000 -7.112 -1.398 1.349
RXP H382 H H 0.000 -8.304 -0.708 0.217
RXP C39 C CH2 0.000 -8.202 0.293 2.124
RXP H391 H H 0.000 -8.638 1.220 1.745
RXP H392 H H 0.000 -7.446 0.530 2.876
RXP C14 C CR6 0.000 -9.281 -0.555 2.744
RXP C19 C CR16 0.000 -10.578 -0.478 2.272
RXP H19 H H 0.000 -10.819 0.196 1.459
RXP C18 C CR16 0.000 -11.568 -1.260 2.837
RXP H18 H H 0.000 -12.583 -1.205 2.461
RXP C17 C CR16 0.000 -11.263 -2.113 3.882
RXP H17 H H 0.000 -12.038 -2.723 4.327
RXP C16 C CR16 0.000 -9.967 -2.186 4.357
RXP H16 H H 0.000 -9.728 -2.854 5.175
RXP C15 C CR16 0.000 -8.977 -1.408 3.788
RXP H15 H H 0.000 -7.961 -1.467 4.161
RXP C12 C C 0.000 -6.680 -0.798 -1.823
RXP O2 O O 0.000 -7.565 -0.034 -2.142
RXP N2 N NH1 0.000 -6.558 -1.985 -2.447
RXP HN2 H H 0.000 -5.777 -2.589 -2.235
RXP C1 C CH1 0.000 -7.557 -2.399 -3.435
RXP H1 H H 0.000 -7.978 -1.510 -3.925
RXP C11 C C 0.000 -8.658 -3.163 -2.745
RXP O1 O O 0.000 -9.787 -3.131 -3.188
RXP N1 N NH2 0.000 -8.389 -3.880 -1.636
RXP HN22 H H 0.000 -7.448 -3.909 -1.262
RXP HN11 H H 0.000 -9.126 -4.395 -1.169
RXP C2 C CH2 0.000 -6.896 -3.295 -4.484
RXP H21 H H 0.000 -7.642 -3.605 -5.218
RXP H22A H H 0.000 -6.479 -4.178 -3.996
RXP C3 C CR5 0.000 -5.795 -2.533 -5.175
RXP C4 C CR56 0.000 -5.927 -1.717 -6.384
RXP C7 C CR16 0.000 -6.994 -1.385 -7.220
RXP H7 H H 0.000 -7.985 -1.770 -7.015
RXP C9 C CR16 0.000 -6.784 -0.573 -8.299
RXP H9 H H 0.000 -7.611 -0.321 -8.950
RXP C10 C CR16 0.000 -5.519 -0.068 -8.566
RXP H10 H H 0.000 -5.369 0.575 -9.424
RXP C8 C CR16 0.000 -4.453 -0.378 -7.751
RXP H8 H H 0.000 -3.470 0.021 -7.968
RXP C6 C CR56 0.000 -4.642 -1.204 -6.648
RXP N3 N NR15 0.000 -3.804 -1.686 -5.669
RXP HN3 H H 0.000 -2.787 -1.482 -5.600
RXP C5 C CR15 0.000 -4.508 -2.476 -4.800
RXP H5 H H 0.000 -4.088 -2.981 -3.939
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
RXP O5 n/a C30 START
RXP C30 O5 N4 .
RXP O6 C30 C31 .
RXP C31 O6 C32 .
RXP H311 C31 . .
RXP H312 C31 . .
RXP C32 C31 C37 .
RXP C37 C32 C36 .
RXP H37 C37 . .
RXP C36 C37 C35 .
RXP H36 C36 . .
RXP C35 C36 C34 .
RXP H35 C35 . .
RXP C34 C35 C33 .
RXP H34 C34 . .
RXP C33 C34 H33 .
RXP H33 C33 . .
RXP N4 C30 C22 .
RXP HN4 N4 . .
RXP C22 N4 P .
RXP H22 C22 . .
RXP C23 C22 C24 .
RXP H231 C23 . .
RXP H232 C23 . .
RXP C24 C23 C26 .
RXP C26 C24 C28 .
RXP H26 C26 . .
RXP C28 C26 C29 .
RXP H28 C28 . .
RXP C29 C28 C27 .
RXP H29 C29 . .
RXP C27 C29 C25 .
RXP H27 C27 . .
RXP C25 C27 H25 .
RXP H25 C25 . .
RXP P C22 C21 .
RXP O1P P . .
RXP O2P P HOP .
RXP HOP O2P . .
RXP C21 P C20 .
RXP H211 C21 . .
RXP H212 C21 . .
RXP C20 C21 C12 .
RXP H20 C20 . .
RXP C13 C20 C38 .
RXP H131 C13 . .
RXP H132 C13 . .
RXP C38 C13 C39 .
RXP H381 C38 . .
RXP H382 C38 . .
RXP C39 C38 C14 .
RXP H391 C39 . .
RXP H392 C39 . .
RXP C14 C39 C19 .
RXP C19 C14 C18 .
RXP H19 C19 . .
RXP C18 C19 C17 .
RXP H18 C18 . .
RXP C17 C18 C16 .
RXP H17 C17 . .
RXP C16 C17 C15 .
RXP H16 C16 . .
RXP C15 C16 H15 .
RXP H15 C15 . .
RXP C12 C20 N2 .
RXP O2 C12 . .
RXP N2 C12 C1 .
RXP HN2 N2 . .
RXP C1 N2 C2 .
RXP H1 C1 . .
RXP C11 C1 N1 .
RXP O1 C11 . .
RXP N1 C11 HN11 .
RXP HN22 N1 . .
RXP HN11 N1 . .
RXP C2 C1 C3 .
RXP H21 C2 . .
RXP H22A C2 . .
RXP C3 C2 C4 .
RXP C4 C3 C7 .
RXP C7 C4 C9 .
RXP H7 C7 . .
RXP C9 C7 C10 .
RXP H9 C9 . .
RXP C10 C9 C8 .
RXP H10 C10 . .
RXP C8 C10 C6 .
RXP H8 C8 . .
RXP C6 C8 N3 .
RXP N3 C6 C5 .
RXP HN3 N3 . .
RXP C5 N3 H5 .
RXP H5 C5 . END
RXP C3 C5 . ADD
RXP C4 C6 . ADD
RXP C14 C15 . ADD
RXP C24 C25 . ADD
RXP C32 C33 . 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
RXP N1 C11 single 1.332 0.020
RXP HN11 N1 single 1.010 0.020
RXP HN22 N1 single 1.010 0.020
RXP C1 N2 single 1.450 0.020
RXP N2 C12 single 1.330 0.020
RXP HN2 N2 single 1.010 0.020
RXP C2 C1 single 1.524 0.020
RXP C11 C1 single 1.500 0.020
RXP H1 C1 single 1.099 0.020
RXP C3 C2 single 1.510 0.020
RXP H21 C2 single 1.092 0.020
RXP H22A C2 single 1.092 0.020
RXP C4 C3 single 1.490 0.020
RXP C3 C5 double 1.387 0.020
RXP C4 C6 double 1.490 0.020
RXP C7 C4 single 1.390 0.020
RXP C5 N3 single 1.350 0.020
RXP H5 C5 single 1.083 0.020
RXP N3 C6 single 1.340 0.020
RXP HN3 N3 single 1.040 0.020
RXP C6 C8 single 1.390 0.020
RXP C9 C7 double 1.390 0.020
RXP H7 C7 single 1.083 0.020
RXP C8 C10 double 1.390 0.020
RXP H8 C8 single 1.083 0.020
RXP C10 C9 single 1.390 0.020
RXP H9 C9 single 1.083 0.020
RXP H10 C10 single 1.083 0.020
RXP O1 C11 double 1.220 0.020
RXP O2 C12 double 1.220 0.020
RXP C12 C20 single 1.500 0.020
RXP C13 C20 single 1.524 0.020
RXP C38 C13 single 1.524 0.020
RXP H131 C13 single 1.092 0.020
RXP H132 C13 single 1.092 0.020
RXP C14 C15 double 1.390 0.020
RXP C19 C14 single 1.390 0.020
RXP C14 C39 single 1.511 0.020
RXP C15 C16 single 1.390 0.020
RXP H15 C15 single 1.083 0.020
RXP C16 C17 double 1.390 0.020
RXP H16 C16 single 1.083 0.020
RXP C17 C18 single 1.390 0.020
RXP H17 C17 single 1.083 0.020
RXP C18 C19 double 1.390 0.020
RXP H18 C18 single 1.083 0.020
RXP H19 C19 single 1.083 0.020
RXP C20 C21 single 1.524 0.020
RXP H20 C20 single 1.099 0.020
RXP C39 C38 single 1.524 0.020
RXP H381 C38 single 1.092 0.020
RXP H382 C38 single 1.092 0.020
RXP H391 C39 single 1.092 0.020
RXP H392 C39 single 1.092 0.020
RXP C21 P single 1.812 0.020
RXP H211 C21 single 1.092 0.020
RXP H212 C21 single 1.092 0.020
RXP O1P P double 1.480 0.020
RXP O2P P single 1.610 0.020
RXP P C22 single 1.815 0.020
RXP HOP O2P single 0.967 0.020
RXP C22 N4 single 1.450 0.020
RXP N4 C30 single 1.330 0.020
RXP HN4 N4 single 1.010 0.020
RXP C23 C22 single 1.524 0.020
RXP H22 C22 single 1.099 0.020
RXP C24 C23 single 1.511 0.020
RXP H231 C23 single 1.092 0.020
RXP H232 C23 single 1.092 0.020
RXP C24 C25 double 1.390 0.020
RXP C26 C24 single 1.390 0.020
RXP C25 C27 single 1.390 0.020
RXP H25 C25 single 1.083 0.020
RXP C28 C26 double 1.390 0.020
RXP H26 C26 single 1.083 0.020
RXP C27 C29 double 1.390 0.020
RXP H27 C27 single 1.083 0.020
RXP C29 C28 single 1.390 0.020
RXP H28 C28 single 1.083 0.020
RXP H29 C29 single 1.083 0.020
RXP C30 O5 double 1.220 0.020
RXP O6 C30 single 1.454 0.020
RXP C31 O6 single 1.426 0.020
RXP C32 C31 single 1.511 0.020
RXP H311 C31 single 1.092 0.020
RXP H312 C31 single 1.092 0.020
RXP C32 C33 double 1.390 0.020
RXP C37 C32 single 1.390 0.020
RXP C33 C34 single 1.390 0.020
RXP H33 C33 single 1.083 0.020
RXP C34 C35 double 1.390 0.020
RXP H34 C34 single 1.083 0.020
RXP C35 C36 single 1.390 0.020
RXP H35 C35 single 1.083 0.020
RXP C36 C37 double 1.390 0.020
RXP H36 C36 single 1.083 0.020
RXP H37 C37 single 1.083 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
RXP O5 C30 O6 119.000 3.000
RXP O5 C30 N4 123.000 3.000
RXP O6 C30 N4 118.000 3.000
RXP C30 O6 C31 120.000 3.000
RXP O6 C31 H311 109.470 3.000
RXP O6 C31 H312 109.470 3.000
RXP O6 C31 C32 109.470 3.000
RXP H311 C31 H312 107.900 3.000
RXP H311 C31 C32 109.470 3.000
RXP H312 C31 C32 109.470 3.000
RXP C31 C32 C37 120.000 3.000
RXP C31 C32 C33 120.000 3.000
RXP C37 C32 C33 120.000 3.000
RXP C32 C37 H37 120.000 3.000
RXP C32 C37 C36 120.000 3.000
RXP H37 C37 C36 120.000 3.000
RXP C37 C36 H36 120.000 3.000
RXP C37 C36 C35 120.000 3.000
RXP H36 C36 C35 120.000 3.000
RXP C36 C35 H35 120.000 3.000
RXP C36 C35 C34 120.000 3.000
RXP H35 C35 C34 120.000 3.000
RXP C35 C34 H34 120.000 3.000
RXP C35 C34 C33 120.000 3.000
RXP H34 C34 C33 120.000 3.000
RXP C34 C33 H33 120.000 3.000
RXP C34 C33 C32 120.000 3.000
RXP H33 C33 C32 120.000 3.000
RXP C30 N4 HN4 120.000 3.000
RXP C30 N4 C22 121.500 3.000
RXP HN4 N4 C22 118.500 3.000
RXP N4 C22 H22 108.550 3.000
RXP N4 C22 C23 110.000 3.000
RXP N4 C22 P 109.500 3.000
RXP H22 C22 C23 108.340 3.000
RXP H22 C22 P 109.500 3.000
RXP C23 C22 P 109.500 3.000
RXP C22 C23 H231 109.470 3.000
RXP C22 C23 H232 109.470 3.000
RXP C22 C23 C24 109.470 3.000
RXP H231 C23 H232 107.900 3.000
RXP H231 C23 C24 109.470 3.000
RXP H232 C23 C24 109.470 3.000
RXP C23 C24 C26 120.000 3.000
RXP C23 C24 C25 120.000 3.000
RXP C26 C24 C25 120.000 3.000
RXP C24 C26 H26 120.000 3.000
RXP C24 C26 C28 120.000 3.000
RXP H26 C26 C28 120.000 3.000
RXP C26 C28 H28 120.000 3.000
RXP C26 C28 C29 120.000 3.000
RXP H28 C28 C29 120.000 3.000
RXP C28 C29 H29 120.000 3.000
RXP C28 C29 C27 120.000 3.000
RXP H29 C29 C27 120.000 3.000
RXP C29 C27 H27 120.000 3.000
RXP C29 C27 C25 120.000 3.000
RXP H27 C27 C25 120.000 3.000
RXP C27 C25 H25 120.000 3.000
RXP C27 C25 C24 120.000 3.000
RXP H25 C25 C24 120.000 3.000
RXP C22 P O1P 109.500 3.000
RXP C22 P O2P 109.500 3.000
RXP C22 P C21 109.500 3.000
RXP O1P P O2P 109.500 3.000
RXP O1P P C21 109.500 3.000
RXP O2P P C21 109.500 3.000
RXP P O2P HOP 120.000 3.000
RXP P C21 H211 109.500 3.000
RXP P C21 H212 109.500 3.000
RXP P C21 C20 109.500 3.000
RXP H211 C21 H212 107.900 3.000
RXP H211 C21 C20 109.470 3.000
RXP H212 C21 C20 109.470 3.000
RXP C21 C20 H20 108.340 3.000
RXP C21 C20 C13 109.470 3.000
RXP C21 C20 C12 109.470 3.000
RXP H20 C20 C13 108.340 3.000
RXP H20 C20 C12 108.810 3.000
RXP C13 C20 C12 109.470 3.000
RXP C20 C13 H131 109.470 3.000
RXP C20 C13 H132 109.470 3.000
RXP C20 C13 C38 111.000 3.000
RXP H131 C13 H132 107.900 3.000
RXP H131 C13 C38 109.470 3.000
RXP H132 C13 C38 109.470 3.000
RXP C13 C38 H381 109.470 3.000
RXP C13 C38 H382 109.470 3.000
RXP C13 C38 C39 111.000 3.000
RXP H381 C38 H382 107.900 3.000
RXP H381 C38 C39 109.470 3.000
RXP H382 C38 C39 109.470 3.000
RXP C38 C39 H391 109.470 3.000
RXP C38 C39 H392 109.470 3.000
RXP C38 C39 C14 109.470 3.000
RXP H391 C39 H392 107.900 3.000
RXP H391 C39 C14 109.470 3.000
RXP H392 C39 C14 109.470 3.000
RXP C39 C14 C19 120.000 3.000
RXP C39 C14 C15 120.000 3.000
RXP C19 C14 C15 120.000 3.000
RXP C14 C19 H19 120.000 3.000
RXP C14 C19 C18 120.000 3.000
RXP H19 C19 C18 120.000 3.000
RXP C19 C18 H18 120.000 3.000
RXP C19 C18 C17 120.000 3.000
RXP H18 C18 C17 120.000 3.000
RXP C18 C17 H17 120.000 3.000
RXP C18 C17 C16 120.000 3.000
RXP H17 C17 C16 120.000 3.000
RXP C17 C16 H16 120.000 3.000
RXP C17 C16 C15 120.000 3.000
RXP H16 C16 C15 120.000 3.000
RXP C16 C15 H15 120.000 3.000
RXP C16 C15 C14 120.000 3.000
RXP H15 C15 C14 120.000 3.000
RXP C20 C12 O2 120.500 3.000
RXP C20 C12 N2 116.500 3.000
RXP O2 C12 N2 123.000 3.000
RXP C12 N2 HN2 120.000 3.000
RXP C12 N2 C1 121.500 3.000
RXP HN2 N2 C1 118.500 3.000
RXP N2 C1 H1 108.550 3.000
RXP N2 C1 C11 111.600 3.000
RXP N2 C1 C2 110.000 3.000
RXP H1 C1 C11 108.810 3.000
RXP H1 C1 C2 108.340 3.000
RXP C11 C1 C2 109.470 3.000
RXP C1 C11 O1 120.500 3.000
RXP C1 C11 N1 120.000 3.000
RXP O1 C11 N1 123.000 3.000
RXP C11 N1 HN22 120.000 3.000
RXP C11 N1 HN11 120.000 3.000
RXP HN22 N1 HN11 120.000 3.000
RXP C1 C2 H21 109.470 3.000
RXP C1 C2 H22A 109.470 3.000
RXP C1 C2 C3 109.470 3.000
RXP H21 C2 H22A 107.900 3.000
RXP H21 C2 C3 109.470 3.000
RXP H22A C2 C3 109.470 3.000
RXP C2 C3 C4 126.000 3.000
RXP C2 C3 C5 126.000 3.000
RXP C4 C3 C5 108.000 3.000
RXP C3 C4 C7 126.000 3.000
RXP C3 C4 C6 108.000 3.000
RXP C7 C4 C6 120.000 3.000
RXP C4 C7 H7 120.000 3.000
RXP C4 C7 C9 120.000 3.000
RXP H7 C7 C9 120.000 3.000
RXP C7 C9 H9 120.000 3.000
RXP C7 C9 C10 120.000 3.000
RXP H9 C9 C10 120.000 3.000
RXP C9 C10 H10 120.000 3.000
RXP C9 C10 C8 120.000 3.000
RXP H10 C10 C8 120.000 3.000
RXP C10 C8 H8 120.000 3.000
RXP C10 C8 C6 120.000 3.000
RXP H8 C8 C6 120.000 3.000
RXP C8 C6 N3 132.000 3.000
RXP C8 C6 C4 120.000 3.000
RXP N3 C6 C4 108.000 3.000
RXP C6 N3 HN3 126.000 3.000
RXP C6 N3 C5 108.000 3.000
RXP HN3 N3 C5 126.000 3.000
RXP N3 C5 H5 126.000 3.000
RXP N3 C5 C3 108.000 3.000
RXP H5 C5 C3 126.000 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
RXP var_1 O5 C30 O6 C31 0.034 20.000 1
RXP var_2 C30 O6 C31 C32 -179.990 20.000 1
RXP var_3 O6 C31 C32 C37 -90.198 20.000 2
RXP CONST_1 C31 C32 C33 C34 180.000 0.000 0
RXP CONST_2 C31 C32 C37 C36 180.000 0.000 0
RXP CONST_3 C32 C37 C36 C35 0.000 0.000 0
RXP CONST_4 C37 C36 C35 C34 0.000 0.000 0
RXP CONST_5 C36 C35 C34 C33 0.000 0.000 0
RXP CONST_6 C35 C34 C33 C32 0.000 0.000 0
RXP CONST_7 O5 C30 N4 C22 0.000 0.000 0
RXP var_4 C30 N4 C22 P 90.020 20.000 3
RXP var_5 N4 C22 C23 C24 65.374 20.000 3
RXP var_6 C22 C23 C24 C26 -85.677 20.000 2
RXP CONST_8 C23 C24 C25 C27 180.000 0.000 0
RXP CONST_9 C23 C24 C26 C28 180.000 0.000 0
RXP CONST_10 C24 C26 C28 C29 0.000 0.000 0
RXP CONST_11 C26 C28 C29 C27 0.000 0.000 0
RXP CONST_12 C28 C29 C27 C25 0.000 0.000 0
RXP CONST_13 C29 C27 C25 C24 0.000 0.000 0
RXP var_7 N4 C22 P C21 -175.052 20.000 1
RXP var_8 C22 P O2P HOP 60.059 20.000 1
RXP var_9 C22 P C21 C20 173.219 20.000 1
RXP var_10 P C21 C20 C12 179.981 20.000 3
RXP var_11 C21 C20 C13 C38 -177.518 20.000 3
RXP var_12 C20 C13 C38 C39 174.906 20.000 3
RXP var_13 C13 C38 C39 C14 179.997 20.000 3
RXP var_14 C38 C39 C14 C19 -90.221 20.000 2
RXP CONST_14 C39 C14 C15 C16 180.000 0.000 0
RXP CONST_15 C39 C14 C19 C18 180.000 0.000 0
RXP CONST_16 C14 C19 C18 C17 0.000 0.000 0
RXP CONST_17 C19 C18 C17 C16 0.000 0.000 0
RXP CONST_18 C18 C17 C16 C15 0.000 0.000 0
RXP CONST_19 C17 C16 C15 C14 0.000 0.000 0
RXP var_15 C21 C20 C12 N2 95.119 20.000 3
RXP CONST_20 C20 C12 N2 C1 180.000 0.000 0
RXP var_16 C12 N2 C1 C2 149.950 20.000 3
RXP var_17 N2 C1 C11 N1 -29.985 20.000 3
RXP CONST_21 C1 C11 N1 HN11 180.000 0.000 0
RXP var_18 N2 C1 C2 C3 -60.050 20.000 3
RXP var_19 C1 C2 C3 C4 -90.228 20.000 2
RXP CONST_22 C2 C3 C5 N3 180.000 0.000 0
RXP CONST_23 C2 C3 C4 C7 0.000 0.000 0
RXP CONST_24 C3 C4 C6 C8 180.000 0.000 0
RXP CONST_25 C3 C4 C7 C9 180.000 0.000 0
RXP CONST_26 C4 C7 C9 C10 0.000 0.000 0
RXP CONST_27 C7 C9 C10 C8 0.000 0.000 0
RXP CONST_28 C9 C10 C8 C6 0.000 0.000 0
RXP CONST_29 C10 C8 C6 N3 180.000 0.000 0
RXP CONST_30 C8 C6 N3 C5 180.000 0.000 0
RXP CONST_31 C6 N3 C5 C3 0.000 0.000 0
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
RXP chir_01 C1 N2 C2 C11 negativ
RXP chir_02 C20 C12 C13 C21 positiv
RXP chir_03 C22 P N4 C23 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
RXP plan-1 N1 0.020
RXP plan-1 C11 0.020
RXP plan-1 HN11 0.020
RXP plan-1 HN22 0.020
RXP plan-2 N2 0.020
RXP plan-2 C1 0.020
RXP plan-2 C12 0.020
RXP plan-2 HN2 0.020
RXP plan-3 C3 0.020
RXP plan-3 C2 0.020
RXP plan-3 C4 0.020
RXP plan-3 C5 0.020
RXP plan-3 N3 0.020
RXP plan-3 C6 0.020
RXP plan-3 C7 0.020
RXP plan-3 C8 0.020
RXP plan-3 C9 0.020
RXP plan-3 C10 0.020
RXP plan-3 H5 0.020
RXP plan-3 HN3 0.020
RXP plan-3 H7 0.020
RXP plan-3 H8 0.020
RXP plan-3 H9 0.020
RXP plan-3 H10 0.020
RXP plan-4 C11 0.020
RXP plan-4 N1 0.020
RXP plan-4 C1 0.020
RXP plan-4 O1 0.020
RXP plan-4 HN22 0.020
RXP plan-4 HN11 0.020
RXP plan-5 C12 0.020
RXP plan-5 N2 0.020
RXP plan-5 O2 0.020
RXP plan-5 C20 0.020
RXP plan-5 HN2 0.020
RXP plan-6 C14 0.020
RXP plan-6 C15 0.020
RXP plan-6 C19 0.020
RXP plan-6 C39 0.020
RXP plan-6 C16 0.020
RXP plan-6 C17 0.020
RXP plan-6 C18 0.020
RXP plan-6 H15 0.020
RXP plan-6 H16 0.020
RXP plan-6 H17 0.020
RXP plan-6 H18 0.020
RXP plan-6 H19 0.020
RXP plan-7 N4 0.020
RXP plan-7 C22 0.020
RXP plan-7 C30 0.020
RXP plan-7 HN4 0.020
RXP plan-8 C24 0.020
RXP plan-8 C23 0.020
RXP plan-8 C25 0.020
RXP plan-8 C26 0.020
RXP plan-8 C27 0.020
RXP plan-8 C28 0.020
RXP plan-8 C29 0.020
RXP plan-8 H25 0.020
RXP plan-8 H26 0.020
RXP plan-8 H27 0.020
RXP plan-8 H28 0.020
RXP plan-8 H29 0.020
RXP plan-9 C30 0.020
RXP plan-9 N4 0.020
RXP plan-9 O5 0.020
RXP plan-9 O6 0.020
RXP plan-9 HN4 0.020
RXP plan-10 C32 0.020
RXP plan-10 C31 0.020
RXP plan-10 C33 0.020
RXP plan-10 C37 0.020
RXP plan-10 C34 0.020
RXP plan-10 C35 0.020
RXP plan-10 C36 0.020
RXP plan-10 H33 0.020
RXP plan-10 H34 0.020
RXP plan-10 H35 0.020
RXP plan-10 H36 0.020
RXP plan-10 H37 0.020
# ------------------------------------------------------
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