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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
RX3 RX3 'N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYL' non-polymer 79 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RX3
#
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
RX3 O2 O O 0.000 0.000 0.000 0.000
RX3 C1 C C 0.000 -0.500 1.047 0.396
RX3 O1 O O2 0.000 -0.497 1.466 1.696
RX3 C2 C CH2 0.000 0.146 0.593 2.631
RX3 H21 H H 0.000 1.194 0.464 2.352
RX3 H22 H H 0.000 -0.352 -0.379 2.627
RX3 C3 C CR6 0.000 0.062 1.195 4.002
RX3 C5 C CR16 0.000 1.071 2.042 4.444
RX3 H5 H H 0.000 1.914 2.266 3.801
RX3 C7 C CR16 0.000 0.994 2.602 5.719
RX3 H7 H H 0.000 1.778 3.262 6.069
RX3 C8 C CR16 0.000 -0.093 2.312 6.544
RX3 H8 H H 0.000 -0.154 2.747 7.534
RX3 C6 C CR16 0.000 -1.103 1.461 6.093
RX3 H6 H H 0.000 -1.947 1.235 6.733
RX3 C4 C CR16 0.000 -1.024 0.900 4.818
RX3 H4 H H 0.000 -1.806 0.239 4.465
RX3 N1 N NH1 0.000 -1.144 1.981 -0.391
RX3 HN1 H H 0.000 -1.512 2.807 0.057
RX3 C9 C CH1 0.000 -1.322 1.842 -1.831
RX3 H9 H H 0.000 -0.854 0.906 -2.165
RX3 C10 C CH2 0.000 -0.687 3.019 -2.579
RX3 H101 H H 0.000 -1.185 3.930 -2.239
RX3 H102 H H 0.000 -0.884 2.874 -3.644
RX3 C11 C CR6 0.000 0.800 3.143 -2.353
RX3 C12 C CR16 0.000 1.674 2.483 -3.202
RX3 H12 H H 0.000 1.294 1.885 -4.021
RX3 C14 C CR16 0.000 3.049 2.597 -2.991
RX3 H14 H H 0.000 3.741 2.085 -3.648
RX3 C16 C CR16 0.000 3.531 3.369 -1.935
RX3 H16 H H 0.000 4.598 3.458 -1.773
RX3 C15 C CR16 0.000 2.639 4.028 -1.088
RX3 H15 H H 0.000 3.013 4.627 -0.268
RX3 C13 C CR16 0.000 1.264 3.914 -1.298
RX3 H13 H H 0.000 0.567 4.423 -0.644
RX3 P1 P P 0.000 -3.097 1.734 -2.073
RX3 O3 O O 0.000 -3.840 3.017 -1.838
RX3 O4 O OH1 0.000 -3.243 1.160 -3.579
RX3 HO4 H H 0.000 -2.458 1.044 -4.133
RX3 C17 C CH1 0.000 -3.688 0.351 -1.066
RX3 H17 H H 0.000 -3.450 0.556 -0.013
RX3 C22 C CH2 0.000 -3.045 -0.976 -1.463
RX3 H221 H H 0.000 -2.116 -1.162 -0.919
RX3 H222 H H 0.000 -2.855 -1.036 -2.537
RX3 C21 C CH2 0.000 -4.078 -2.016 -1.072
RX3 H211 H H 0.000 -4.089 -2.211 0.002
RX3 H212 H H 0.000 -3.949 -2.957 -1.610
RX3 C20 C CH2 0.000 -5.390 -1.368 -1.486
RX3 H202 H H 0.000 -6.231 -1.751 -0.903
RX3 H201 H H 0.000 -5.592 -1.508 -2.550
RX3 C18 C CH1 0.000 -5.202 0.122 -1.193
RX3 H18 H H 0.000 -5.601 0.720 -2.024
RX3 C19 C C 0.000 -5.889 0.502 0.083
RX3 O5 O O 0.000 -6.013 -0.330 0.974
RX3 N2 N NH1 0.000 -6.332 1.810 0.116
RX3 HN2 H H 0.000 -6.164 2.395 -0.691
RX3 C23 C CH1 0.000 -7.022 2.383 1.249
RX3 H23 H H 0.000 -6.630 1.914 2.162
RX3 C24 C C 0.000 -8.516 2.107 1.179
RX3 O6 O OC -0.500 -9.312 2.431 2.088
RX3 OXT O OC -0.500 -8.897 1.534 0.134
RX3 C25 C CH2 0.000 -6.772 3.895 1.343
RX3 H251 H H 0.000 -7.557 4.322 1.969
RX3 H252 H H 0.000 -6.847 4.306 0.334
RX3 C26 C CR5 0.000 -5.421 4.232 1.925
RX3 C27 C CR15 0.000 -4.287 4.396 1.199
RX3 H27 H H 0.000 -4.191 4.308 0.123
RX3 N3 N NR15 0.000 -3.287 4.692 2.086
RX3 HN3 H H 0.000 -2.295 4.871 1.828
RX3 C29 C CR56 0.000 -3.784 4.718 3.370
RX3 C28 C CR56 0.000 -5.147 4.426 3.289
RX3 C31 C CR16 0.000 -3.138 4.974 4.585
RX3 H31 H H 0.000 -2.079 5.198 4.621
RX3 C33 C CR16 0.000 -3.910 4.931 5.749
RX3 H33 H H 0.000 -3.441 5.124 6.707
RX3 C32 C CR16 0.000 -5.272 4.643 5.699
RX3 H32 H H 0.000 -5.848 4.616 6.615
RX3 C30 C CR16 0.000 -5.905 4.388 4.476
RX3 H30 H H 0.000 -6.964 4.165 4.444
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
RX3 O2 n/a C1 START
RX3 C1 O2 N1 .
RX3 O1 C1 C2 .
RX3 C2 O1 C3 .
RX3 H21 C2 . .
RX3 H22 C2 . .
RX3 C3 C2 C5 .
RX3 C5 C3 C7 .
RX3 H5 C5 . .
RX3 C7 C5 C8 .
RX3 H7 C7 . .
RX3 C8 C7 C6 .
RX3 H8 C8 . .
RX3 C6 C8 C4 .
RX3 H6 C6 . .
RX3 C4 C6 H4 .
RX3 H4 C4 . .
RX3 N1 C1 C9 .
RX3 HN1 N1 . .
RX3 C9 N1 P1 .
RX3 H9 C9 . .
RX3 C10 C9 C11 .
RX3 H101 C10 . .
RX3 H102 C10 . .
RX3 C11 C10 C12 .
RX3 C12 C11 C14 .
RX3 H12 C12 . .
RX3 C14 C12 C16 .
RX3 H14 C14 . .
RX3 C16 C14 C15 .
RX3 H16 C16 . .
RX3 C15 C16 C13 .
RX3 H15 C15 . .
RX3 C13 C15 H13 .
RX3 H13 C13 . .
RX3 P1 C9 C17 .
RX3 O3 P1 . .
RX3 O4 P1 HO4 .
RX3 HO4 O4 . .
RX3 C17 P1 C18 .
RX3 H17 C17 . .
RX3 C22 C17 C21 .
RX3 H221 C22 . .
RX3 H222 C22 . .
RX3 C21 C22 C20 .
RX3 H211 C21 . .
RX3 H212 C21 . .
RX3 C20 C21 H201 .
RX3 H202 C20 . .
RX3 H201 C20 . .
RX3 C18 C17 C19 .
RX3 H18 C18 . .
RX3 C19 C18 N2 .
RX3 O5 C19 . .
RX3 N2 C19 C23 .
RX3 HN2 N2 . .
RX3 C23 N2 C25 .
RX3 H23 C23 . .
RX3 C24 C23 OXT .
RX3 O6 C24 . .
RX3 OXT C24 . .
RX3 C25 C23 C26 .
RX3 H251 C25 . .
RX3 H252 C25 . .
RX3 C26 C25 C27 .
RX3 C27 C26 N3 .
RX3 H27 C27 . .
RX3 N3 C27 C29 .
RX3 HN3 N3 . .
RX3 C29 N3 C31 .
RX3 C28 C29 . .
RX3 C31 C29 C33 .
RX3 H31 C31 . .
RX3 C33 C31 C32 .
RX3 H33 C33 . .
RX3 C32 C33 C30 .
RX3 H32 C32 . .
RX3 C30 C32 H30 .
RX3 H30 C30 . END
RX3 C26 C28 . ADD
RX3 C28 C30 . ADD
RX3 C18 C20 . ADD
RX3 C11 C13 . ADD
RX3 C3 C4 . 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
RX3 OXT C24 deloc 1.250 0.020
RX3 O6 C24 deloc 1.250 0.020
RX3 C24 C23 single 1.500 0.020
RX3 C25 C23 single 1.524 0.020
RX3 C23 N2 single 1.450 0.020
RX3 H23 C23 single 1.099 0.020
RX3 C26 C25 single 1.510 0.020
RX3 H251 C25 single 1.092 0.020
RX3 H252 C25 single 1.092 0.020
RX3 C27 C26 double 1.387 0.020
RX3 C26 C28 single 1.490 0.020
RX3 C28 C29 single 1.490 0.020
RX3 C28 C30 double 1.390 0.020
RX3 C30 C32 single 1.390 0.020
RX3 H30 C30 single 1.083 0.020
RX3 C32 C33 double 1.390 0.020
RX3 H32 C32 single 1.083 0.020
RX3 C33 C31 single 1.390 0.020
RX3 H33 C33 single 1.083 0.020
RX3 C31 C29 double 1.390 0.020
RX3 H31 C31 single 1.083 0.020
RX3 C29 N3 single 1.340 0.020
RX3 N3 C27 single 1.350 0.020
RX3 HN3 N3 single 1.040 0.020
RX3 H27 C27 single 1.083 0.020
RX3 N2 C19 single 1.330 0.020
RX3 HN2 N2 single 1.010 0.020
RX3 O5 C19 double 1.220 0.020
RX3 C19 C18 single 1.500 0.020
RX3 C18 C20 single 1.524 0.020
RX3 C18 C17 single 1.524 0.020
RX3 H18 C18 single 1.099 0.020
RX3 C20 C21 single 1.524 0.020
RX3 H201 C20 single 1.092 0.020
RX3 H202 C20 single 1.092 0.020
RX3 C21 C22 single 1.524 0.020
RX3 H211 C21 single 1.092 0.020
RX3 H212 C21 single 1.092 0.020
RX3 C22 C17 single 1.524 0.020
RX3 H221 C22 single 1.092 0.020
RX3 H222 C22 single 1.092 0.020
RX3 C17 P1 single 1.815 0.020
RX3 H17 C17 single 1.099 0.020
RX3 O3 P1 double 1.480 0.020
RX3 O4 P1 single 1.610 0.020
RX3 P1 C9 single 1.815 0.020
RX3 HO4 O4 single 0.967 0.020
RX3 C10 C9 single 1.524 0.020
RX3 C9 N1 single 1.450 0.020
RX3 H9 C9 single 1.099 0.020
RX3 C11 C10 single 1.511 0.020
RX3 H101 C10 single 1.092 0.020
RX3 H102 C10 single 1.092 0.020
RX3 C12 C11 double 1.390 0.020
RX3 C11 C13 single 1.390 0.020
RX3 C13 C15 double 1.390 0.020
RX3 H13 C13 single 1.083 0.020
RX3 C15 C16 single 1.390 0.020
RX3 H15 C15 single 1.083 0.020
RX3 C16 C14 double 1.390 0.020
RX3 H16 C16 single 1.083 0.020
RX3 C14 C12 single 1.390 0.020
RX3 H14 C14 single 1.083 0.020
RX3 H12 C12 single 1.083 0.020
RX3 N1 C1 single 1.330 0.020
RX3 HN1 N1 single 1.010 0.020
RX3 C1 O2 double 1.220 0.020
RX3 O1 C1 single 1.454 0.020
RX3 C2 O1 single 1.426 0.020
RX3 C3 C2 single 1.511 0.020
RX3 H21 C2 single 1.092 0.020
RX3 H22 C2 single 1.092 0.020
RX3 C3 C4 single 1.390 0.020
RX3 C5 C3 double 1.390 0.020
RX3 C4 C6 double 1.390 0.020
RX3 H4 C4 single 1.083 0.020
RX3 C7 C5 single 1.390 0.020
RX3 H5 C5 single 1.083 0.020
RX3 C8 C7 double 1.390 0.020
RX3 H7 C7 single 1.083 0.020
RX3 C6 C8 single 1.390 0.020
RX3 H8 C8 single 1.083 0.020
RX3 H6 C6 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
RX3 O2 C1 O1 119.000 3.000
RX3 O2 C1 N1 123.000 3.000
RX3 O1 C1 N1 118.000 3.000
RX3 C1 O1 C2 120.000 3.000
RX3 O1 C2 H21 109.470 3.000
RX3 O1 C2 H22 109.470 3.000
RX3 O1 C2 C3 109.470 3.000
RX3 H21 C2 H22 107.900 3.000
RX3 H21 C2 C3 109.470 3.000
RX3 H22 C2 C3 109.470 3.000
RX3 C2 C3 C5 120.000 3.000
RX3 C2 C3 C4 120.000 3.000
RX3 C5 C3 C4 120.000 3.000
RX3 C3 C5 H5 120.000 3.000
RX3 C3 C5 C7 120.000 3.000
RX3 H5 C5 C7 120.000 3.000
RX3 C5 C7 H7 120.000 3.000
RX3 C5 C7 C8 120.000 3.000
RX3 H7 C7 C8 120.000 3.000
RX3 C7 C8 H8 120.000 3.000
RX3 C7 C8 C6 120.000 3.000
RX3 H8 C8 C6 120.000 3.000
RX3 C8 C6 H6 120.000 3.000
RX3 C8 C6 C4 120.000 3.000
RX3 H6 C6 C4 120.000 3.000
RX3 C6 C4 H4 120.000 3.000
RX3 C6 C4 C3 120.000 3.000
RX3 H4 C4 C3 120.000 3.000
RX3 C1 N1 HN1 120.000 3.000
RX3 C1 N1 C9 121.500 3.000
RX3 HN1 N1 C9 118.500 3.000
RX3 N1 C9 H9 108.550 3.000
RX3 N1 C9 C10 110.000 3.000
RX3 N1 C9 P1 109.500 3.000
RX3 H9 C9 C10 108.340 3.000
RX3 H9 C9 P1 109.500 3.000
RX3 C10 C9 P1 109.500 3.000
RX3 C9 C10 H101 109.470 3.000
RX3 C9 C10 H102 109.470 3.000
RX3 C9 C10 C11 109.470 3.000
RX3 H101 C10 H102 107.900 3.000
RX3 H101 C10 C11 109.470 3.000
RX3 H102 C10 C11 109.470 3.000
RX3 C10 C11 C12 120.000 3.000
RX3 C10 C11 C13 120.000 3.000
RX3 C12 C11 C13 120.000 3.000
RX3 C11 C12 H12 120.000 3.000
RX3 C11 C12 C14 120.000 3.000
RX3 H12 C12 C14 120.000 3.000
RX3 C12 C14 H14 120.000 3.000
RX3 C12 C14 C16 120.000 3.000
RX3 H14 C14 C16 120.000 3.000
RX3 C14 C16 H16 120.000 3.000
RX3 C14 C16 C15 120.000 3.000
RX3 H16 C16 C15 120.000 3.000
RX3 C16 C15 H15 120.000 3.000
RX3 C16 C15 C13 120.000 3.000
RX3 H15 C15 C13 120.000 3.000
RX3 C15 C13 H13 120.000 3.000
RX3 C15 C13 C11 120.000 3.000
RX3 H13 C13 C11 120.000 3.000
RX3 C9 P1 O3 109.500 3.000
RX3 C9 P1 O4 109.500 3.000
RX3 C9 P1 C17 109.500 3.000
RX3 O3 P1 O4 109.500 3.000
RX3 O3 P1 C17 109.500 3.000
RX3 O4 P1 C17 109.500 3.000
RX3 P1 O4 HO4 120.000 3.000
RX3 P1 C17 H17 109.500 3.000
RX3 P1 C17 C22 109.500 3.000
RX3 P1 C17 C18 109.500 3.000
RX3 H17 C17 C22 108.340 3.000
RX3 H17 C17 C18 108.340 3.000
RX3 C22 C17 C18 111.000 3.000
RX3 C17 C22 H221 109.470 3.000
RX3 C17 C22 H222 109.470 3.000
RX3 C17 C22 C21 111.000 3.000
RX3 H221 C22 H222 107.900 3.000
RX3 H221 C22 C21 109.470 3.000
RX3 H222 C22 C21 109.470 3.000
RX3 C22 C21 H211 109.470 3.000
RX3 C22 C21 H212 109.470 3.000
RX3 C22 C21 C20 111.000 3.000
RX3 H211 C21 H212 107.900 3.000
RX3 H211 C21 C20 109.470 3.000
RX3 H212 C21 C20 109.470 3.000
RX3 C21 C20 H202 109.470 3.000
RX3 C21 C20 H201 109.470 3.000
RX3 C21 C20 C18 111.000 3.000
RX3 H202 C20 H201 107.900 3.000
RX3 H202 C20 C18 109.470 3.000
RX3 H201 C20 C18 109.470 3.000
RX3 C17 C18 H18 108.340 3.000
RX3 C17 C18 C19 109.470 3.000
RX3 C17 C18 C20 111.000 3.000
RX3 H18 C18 C19 108.810 3.000
RX3 H18 C18 C20 108.340 3.000
RX3 C19 C18 C20 109.470 3.000
RX3 C18 C19 O5 120.500 3.000
RX3 C18 C19 N2 116.500 3.000
RX3 O5 C19 N2 123.000 3.000
RX3 C19 N2 HN2 120.000 3.000
RX3 C19 N2 C23 121.500 3.000
RX3 HN2 N2 C23 118.500 3.000
RX3 N2 C23 H23 108.550 3.000
RX3 N2 C23 C24 111.600 3.000
RX3 N2 C23 C25 110.000 3.000
RX3 H23 C23 C24 108.810 3.000
RX3 H23 C23 C25 108.340 3.000
RX3 C24 C23 C25 109.470 3.000
RX3 C23 C24 O6 118.500 3.000
RX3 C23 C24 OXT 118.500 3.000
RX3 O6 C24 OXT 123.000 3.000
RX3 C23 C25 H251 109.470 3.000
RX3 C23 C25 H252 109.470 3.000
RX3 C23 C25 C26 109.470 3.000
RX3 H251 C25 H252 107.900 3.000
RX3 H251 C25 C26 109.470 3.000
RX3 H252 C25 C26 109.470 3.000
RX3 C25 C26 C27 126.000 3.000
RX3 C25 C26 C28 126.000 3.000
RX3 C27 C26 C28 108.000 3.000
RX3 C26 C27 H27 126.000 3.000
RX3 C26 C27 N3 108.000 3.000
RX3 H27 C27 N3 126.000 3.000
RX3 C27 N3 HN3 126.000 3.000
RX3 C27 N3 C29 108.000 3.000
RX3 HN3 N3 C29 126.000 3.000
RX3 N3 C29 C28 108.000 3.000
RX3 N3 C29 C31 132.000 3.000
RX3 C28 C29 C31 120.000 3.000
RX3 C29 C28 C26 108.000 3.000
RX3 C29 C28 C30 120.000 3.000
RX3 C26 C28 C30 126.000 3.000
RX3 C29 C31 H31 120.000 3.000
RX3 C29 C31 C33 120.000 3.000
RX3 H31 C31 C33 120.000 3.000
RX3 C31 C33 H33 120.000 3.000
RX3 C31 C33 C32 120.000 3.000
RX3 H33 C33 C32 120.000 3.000
RX3 C33 C32 H32 120.000 3.000
RX3 C33 C32 C30 120.000 3.000
RX3 H32 C32 C30 120.000 3.000
RX3 C32 C30 H30 120.000 3.000
RX3 C32 C30 C28 120.000 3.000
RX3 H30 C30 C28 120.000 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
RX3 var_1 O2 C1 O1 C2 0.041 20.000 1
RX3 var_2 C1 O1 C2 C3 179.989 20.000 1
RX3 var_3 O1 C2 C3 C5 -90.002 20.000 2
RX3 CONST_1 C2 C3 C4 C6 180.000 0.000 0
RX3 CONST_2 C2 C3 C5 C7 180.000 0.000 0
RX3 CONST_3 C3 C5 C7 C8 0.000 0.000 0
RX3 CONST_4 C5 C7 C8 C6 0.000 0.000 0
RX3 CONST_5 C7 C8 C6 C4 0.000 0.000 0
RX3 CONST_6 C8 C6 C4 C3 0.000 0.000 0
RX3 CONST_7 O2 C1 N1 C9 0.000 0.000 0
RX3 var_4 C1 N1 C9 P1 116.092 20.000 3
RX3 var_5 N1 C9 C10 C11 60.690 20.000 3
RX3 var_6 C9 C10 C11 C12 89.991 20.000 2
RX3 CONST_8 C10 C11 C13 C15 180.000 0.000 0
RX3 CONST_9 C10 C11 C12 C14 180.000 0.000 0
RX3 CONST_10 C11 C12 C14 C16 0.000 0.000 0
RX3 CONST_11 C12 C14 C16 C15 0.000 0.000 0
RX3 CONST_12 C14 C16 C15 C13 0.000 0.000 0
RX3 CONST_13 C16 C15 C13 C11 0.000 0.000 0
RX3 var_7 N1 C9 P1 C17 -56.216 20.000 1
RX3 var_8 C9 P1 O4 HO4 -5.635 20.000 1
RX3 var_9 C9 P1 C17 C18 -179.049 20.000 1
RX3 var_10 P1 C17 C22 C21 -150.000 20.000 3
RX3 var_11 C17 C22 C21 C20 30.000 20.000 3
RX3 var_12 C22 C21 C20 C18 -30.000 20.000 3
RX3 var_13 P1 C17 C18 C19 -120.000 20.000 3
RX3 var_14 C17 C18 C20 C21 30.000 20.000 3
RX3 var_15 C17 C18 C19 N2 92.163 20.000 3
RX3 CONST_14 C18 C19 N2 C23 180.000 0.000 0
RX3 var_16 C19 N2 C23 C25 151.265 20.000 3
RX3 var_17 N2 C23 C24 OXT -4.949 20.000 3
RX3 var_18 N2 C23 C25 C26 -78.141 20.000 3
RX3 var_19 C23 C25 C26 C27 90.059 20.000 2
RX3 CONST_15 C25 C26 C28 C29 180.000 0.000 0
RX3 CONST_16 C25 C26 C27 N3 180.000 0.000 0
RX3 CONST_17 C26 C27 N3 C29 0.000 0.000 0
RX3 CONST_18 C27 N3 C29 C31 180.000 0.000 0
RX3 CONST_19 N3 C29 C28 C26 0.000 0.000 0
RX3 CONST_20 C29 C28 C30 C32 0.000 0.000 0
RX3 CONST_21 N3 C29 C31 C33 180.000 0.000 0
RX3 CONST_22 C29 C31 C33 C32 0.000 0.000 0
RX3 CONST_23 C31 C33 C32 C30 0.000 0.000 0
RX3 CONST_24 C33 C32 C30 C28 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
RX3 chir_01 C23 C24 C25 N2 positiv
RX3 chir_02 C18 C19 C20 C17 positiv
RX3 chir_03 C17 C18 C22 P1 negativ
RX3 chir_04 C9 P1 C10 N1 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
RX3 plan-1 C24 0.020
RX3 plan-1 OXT 0.020
RX3 plan-1 O6 0.020
RX3 plan-1 C23 0.020
RX3 plan-2 C26 0.020
RX3 plan-2 C25 0.020
RX3 plan-2 C28 0.020
RX3 plan-2 C27 0.020
RX3 plan-2 N3 0.020
RX3 plan-2 C30 0.020
RX3 plan-2 C29 0.020
RX3 plan-2 C32 0.020
RX3 plan-2 C33 0.020
RX3 plan-2 C31 0.020
RX3 plan-2 H30 0.020
RX3 plan-2 H32 0.020
RX3 plan-2 H33 0.020
RX3 plan-2 H31 0.020
RX3 plan-2 HN3 0.020
RX3 plan-2 H27 0.020
RX3 plan-3 N2 0.020
RX3 plan-3 C23 0.020
RX3 plan-3 C19 0.020
RX3 plan-3 HN2 0.020
RX3 plan-4 C19 0.020
RX3 plan-4 N2 0.020
RX3 plan-4 O5 0.020
RX3 plan-4 C18 0.020
RX3 plan-4 HN2 0.020
RX3 plan-5 C11 0.020
RX3 plan-5 C10 0.020
RX3 plan-5 C13 0.020
RX3 plan-5 C12 0.020
RX3 plan-5 C15 0.020
RX3 plan-5 C16 0.020
RX3 plan-5 C14 0.020
RX3 plan-5 H13 0.020
RX3 plan-5 H15 0.020
RX3 plan-5 H16 0.020
RX3 plan-5 H14 0.020
RX3 plan-5 H12 0.020
RX3 plan-6 N1 0.020
RX3 plan-6 C9 0.020
RX3 plan-6 C1 0.020
RX3 plan-6 HN1 0.020
RX3 plan-7 C1 0.020
RX3 plan-7 N1 0.020
RX3 plan-7 O2 0.020
RX3 plan-7 O1 0.020
RX3 plan-7 HN1 0.020
RX3 plan-8 C3 0.020
RX3 plan-8 C2 0.020
RX3 plan-8 C4 0.020
RX3 plan-8 C5 0.020
RX3 plan-8 C7 0.020
RX3 plan-8 C8 0.020
RX3 plan-8 C6 0.020
RX3 plan-8 H4 0.020
RX3 plan-8 H5 0.020
RX3 plan-8 H7 0.020
RX3 plan-8 H8 0.020
RX3 plan-8 H6 0.020
# ------------------------------------------------------
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