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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
UR2 UR2 '"4-[3-CARBOXYMETHYL-3-(4-PHOSPHONOOX' non-polymer 73 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UR2
#
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
UR2 O3P O OP -0.666 0.000 0.000 0.000
UR2 P P P 0.000 -0.388 -1.157 -0.894
UR2 O1P O OP -0.666 -0.768 -2.348 -0.041
UR2 O2P O OP -0.666 0.782 -1.525 -1.780
UR2 O4P O O2 0.000 -1.641 -0.731 -1.810
UR2 C1 C CR6 0.000 -2.657 -0.415 -0.963
UR2 C6 C CR16 0.000 -3.549 -1.392 -0.550
UR2 H6 H H 0.000 -3.441 -2.410 -0.905
UR2 C5 C CR16 0.000 -4.576 -1.068 0.313
UR2 H5 H H 0.000 -5.268 -1.833 0.643
UR2 C4 C CR6 0.000 -4.722 0.232 0.758
UR2 C3 C CR16 0.000 -3.834 1.208 0.348
UR2 H3 H H 0.000 -3.948 2.226 0.702
UR2 C2 C CR16 0.000 -2.802 0.889 -0.511
UR2 H2 H H 0.000 -2.106 1.655 -0.832
UR2 C7 C CH2 0.000 -5.847 0.584 1.697
UR2 H71 H H 0.000 -5.538 1.410 2.342
UR2 H72 H H 0.000 -6.093 -0.284 2.312
UR2 N8 N N 0.000 -7.024 0.983 0.920
UR2 C9 C CH2 0.000 -7.218 2.387 0.552
UR2 H91 H H 0.000 -7.250 2.477 -0.535
UR2 H92 H H 0.000 -6.388 2.982 0.941
UR2 C10 C C 0.000 -8.514 2.886 1.138
UR2 O12 O OC -0.500 -9.229 2.117 1.818
UR2 O11 O OC -0.500 -8.874 4.069 0.945
UR2 C13 C C 0.000 -7.928 0.057 0.544
UR2 O14 O O 0.000 -7.767 -1.108 0.848
UR2 N15 N NH1 0.000 -9.010 0.424 -0.171
UR2 HN5 H H 0.000 -9.144 1.392 -0.425
UR2 C16 C CH1 0.000 -9.993 -0.581 -0.580
UR2 H16 H H 0.000 -9.492 -1.550 -0.717
UR2 C17 C CH2 0.000 -11.068 -0.713 0.501
UR2 H171 H H 0.000 -11.851 -1.391 0.154
UR2 H172 H H 0.000 -11.502 0.268 0.703
UR2 C18 C CH2 0.000 -10.440 -1.268 1.781
UR2 H181 H H 0.000 -9.657 -0.590 2.125
UR2 H182 H H 0.000 -10.005 -2.249 1.576
UR2 C19 C C 0.000 -11.498 -1.398 2.845
UR2 O21 O OC -0.500 -11.197 -1.836 3.978
UR2 O20 O OC -0.500 -12.679 -1.068 2.596
UR2 C22 C C 0.000 -10.633 -0.160 -1.876
UR2 O23 O O 0.000 -10.532 0.986 -2.258
UR2 N24 N N 0.000 -11.320 -1.057 -2.612
UR2 C25 C CH3 0.000 -11.545 -2.408 -2.095
UR2 H253 H H 0.000 -12.581 -2.627 -2.112
UR2 H252 H H 0.000 -11.028 -3.110 -2.699
UR2 H251 H H 0.000 -11.188 -2.472 -1.099
UR2 C26 C CH2 0.000 -11.841 -0.679 -3.928
UR2 H261 H H 0.000 -11.871 -1.560 -4.573
UR2 H262 H H 0.000 -11.189 0.075 -4.374
UR2 C27 C CH2 0.000 -13.253 -0.109 -3.774
UR2 H271 H H 0.000 -13.220 0.771 -3.127
UR2 H272 H H 0.000 -13.902 -0.864 -3.326
UR2 C28 C CH2 0.000 -13.797 0.285 -5.147
UR2 H281 H H 0.000 -13.827 -0.595 -5.793
UR2 H282 H H 0.000 -13.146 1.040 -5.593
UR2 C29 C CH1 0.000 -15.208 0.854 -4.992
UR2 H29 H H 0.000 -15.177 1.741 -4.343
UR2 C34 C CH2 0.000 -16.120 -0.203 -4.368
UR2 H341 H H 0.000 -15.730 -0.484 -3.387
UR2 H342 H H 0.000 -16.150 -1.083 -5.013
UR2 C33 C CH2 0.000 -17.531 0.367 -4.213
UR2 H331 H H 0.000 -17.499 1.247 -3.567
UR2 H332 H H 0.000 -18.180 -0.389 -3.765
UR2 C32 C CH2 0.000 -18.075 0.760 -5.588
UR2 H321 H H 0.000 -19.083 1.165 -5.477
UR2 H322 H H 0.000 -18.107 -0.121 -6.232
UR2 C31 C CH2 0.000 -17.164 1.819 -6.212
UR2 H311 H H 0.000 -17.133 2.699 -5.567
UR2 H312 H H 0.000 -17.553 2.101 -7.193
UR2 C30 C CH2 0.000 -15.753 1.249 -6.367
UR2 H302 H H 0.000 -15.103 2.004 -6.815
UR2 H301 H H 0.000 -15.785 0.369 -7.013
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
UR2 O3P n/a P START
UR2 P O3P O4P .
UR2 O1P P . .
UR2 O2P P . .
UR2 O4P P C1 .
UR2 C1 O4P C6 .
UR2 C6 C1 C5 .
UR2 H6 C6 . .
UR2 C5 C6 C4 .
UR2 H5 C5 . .
UR2 C4 C5 C7 .
UR2 C3 C4 C2 .
UR2 H3 C3 . .
UR2 C2 C3 H2 .
UR2 H2 C2 . .
UR2 C7 C4 N8 .
UR2 H71 C7 . .
UR2 H72 C7 . .
UR2 N8 C7 C13 .
UR2 C9 N8 C10 .
UR2 H91 C9 . .
UR2 H92 C9 . .
UR2 C10 C9 O11 .
UR2 O12 C10 . .
UR2 O11 C10 . .
UR2 C13 N8 N15 .
UR2 O14 C13 . .
UR2 N15 C13 C16 .
UR2 HN5 N15 . .
UR2 C16 N15 C22 .
UR2 H16 C16 . .
UR2 C17 C16 C18 .
UR2 H171 C17 . .
UR2 H172 C17 . .
UR2 C18 C17 C19 .
UR2 H181 C18 . .
UR2 H182 C18 . .
UR2 C19 C18 O20 .
UR2 O21 C19 . .
UR2 O20 C19 . .
UR2 C22 C16 N24 .
UR2 O23 C22 . .
UR2 N24 C22 C26 .
UR2 C25 N24 H251 .
UR2 H253 C25 . .
UR2 H252 C25 . .
UR2 H251 C25 . .
UR2 C26 N24 C27 .
UR2 H261 C26 . .
UR2 H262 C26 . .
UR2 C27 C26 C28 .
UR2 H271 C27 . .
UR2 H272 C27 . .
UR2 C28 C27 C29 .
UR2 H281 C28 . .
UR2 H282 C28 . .
UR2 C29 C28 C34 .
UR2 H29 C29 . .
UR2 C34 C29 C33 .
UR2 H341 C34 . .
UR2 H342 C34 . .
UR2 C33 C34 C32 .
UR2 H331 C33 . .
UR2 H332 C33 . .
UR2 C32 C33 C31 .
UR2 H321 C32 . .
UR2 H322 C32 . .
UR2 C31 C32 C30 .
UR2 H311 C31 . .
UR2 H312 C31 . .
UR2 C30 C31 H301 .
UR2 H302 C30 . .
UR2 H301 C30 . END
UR2 C1 C2 . ADD
UR2 C29 C30 . 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
UR2 C1 C2 double 1.390 0.020
UR2 C6 C1 single 1.390 0.020
UR2 C1 O4P single 1.370 0.020
UR2 C10 C9 single 1.510 0.020
UR2 O11 C10 deloc 1.250 0.020
UR2 O12 C10 deloc 1.250 0.020
UR2 N15 C13 single 1.330 0.020
UR2 C13 N8 single 1.330 0.020
UR2 O14 C13 double 1.220 0.020
UR2 C17 C16 single 1.524 0.020
UR2 C22 C16 single 1.500 0.020
UR2 C16 N15 single 1.450 0.020
UR2 H16 C16 single 1.099 0.020
UR2 C18 C17 single 1.524 0.020
UR2 H171 C17 single 1.092 0.020
UR2 H172 C17 single 1.092 0.020
UR2 C19 C18 single 1.510 0.020
UR2 H181 C18 single 1.092 0.020
UR2 H182 C18 single 1.092 0.020
UR2 O20 C19 deloc 1.250 0.020
UR2 O21 C19 deloc 1.250 0.020
UR2 C2 C3 single 1.390 0.020
UR2 H2 C2 single 1.083 0.020
UR2 N24 C22 single 1.330 0.020
UR2 O23 C22 double 1.220 0.020
UR2 C25 N24 single 1.455 0.020
UR2 H251 C25 single 1.059 0.020
UR2 H252 C25 single 1.059 0.020
UR2 H253 C25 single 1.059 0.020
UR2 C27 C26 single 1.524 0.020
UR2 C26 N24 single 1.455 0.020
UR2 H261 C26 single 1.092 0.020
UR2 H262 C26 single 1.092 0.020
UR2 C28 C27 single 1.524 0.020
UR2 H271 C27 single 1.092 0.020
UR2 H272 C27 single 1.092 0.020
UR2 C29 C28 single 1.524 0.020
UR2 H281 C28 single 1.092 0.020
UR2 H282 C28 single 1.092 0.020
UR2 C29 C30 single 1.524 0.020
UR2 C34 C29 single 1.524 0.020
UR2 H29 C29 single 1.099 0.020
UR2 C3 C4 double 1.390 0.020
UR2 H3 C3 single 1.083 0.020
UR2 C30 C31 single 1.524 0.020
UR2 H301 C30 single 1.092 0.020
UR2 H302 C30 single 1.092 0.020
UR2 C31 C32 single 1.524 0.020
UR2 H311 C31 single 1.092 0.020
UR2 H312 C31 single 1.092 0.020
UR2 C32 C33 single 1.524 0.020
UR2 H321 C32 single 1.092 0.020
UR2 H322 C32 single 1.092 0.020
UR2 C33 C34 single 1.524 0.020
UR2 H331 C33 single 1.092 0.020
UR2 H332 C33 single 1.092 0.020
UR2 H341 C34 single 1.092 0.020
UR2 H342 C34 single 1.092 0.020
UR2 C4 C5 single 1.390 0.020
UR2 C7 C4 single 1.511 0.020
UR2 C5 C6 double 1.390 0.020
UR2 H5 C5 single 1.083 0.020
UR2 H6 C6 single 1.083 0.020
UR2 N8 C7 single 1.455 0.020
UR2 H71 C7 single 1.092 0.020
UR2 H72 C7 single 1.092 0.020
UR2 C9 N8 single 1.455 0.020
UR2 H91 C9 single 1.092 0.020
UR2 H92 C9 single 1.092 0.020
UR2 HN5 N15 single 1.010 0.020
UR2 O1P P deloc 1.510 0.020
UR2 O2P P deloc 1.510 0.020
UR2 P O3P deloc 1.510 0.020
UR2 O4P P single 1.610 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
UR2 O3P P O1P 119.900 3.000
UR2 O3P P O2P 119.900 3.000
UR2 O3P P O4P 108.200 3.000
UR2 O1P P O2P 119.900 3.000
UR2 O1P P O4P 108.200 3.000
UR2 O2P P O4P 108.200 3.000
UR2 P O4P C1 120.000 3.000
UR2 O4P C1 C6 120.000 3.000
UR2 O4P C1 C2 120.000 3.000
UR2 C6 C1 C2 120.000 3.000
UR2 C1 C6 H6 120.000 3.000
UR2 C1 C6 C5 120.000 3.000
UR2 H6 C6 C5 120.000 3.000
UR2 C6 C5 H5 120.000 3.000
UR2 C6 C5 C4 120.000 3.000
UR2 H5 C5 C4 120.000 3.000
UR2 C5 C4 C3 120.000 3.000
UR2 C5 C4 C7 120.000 3.000
UR2 C3 C4 C7 120.000 3.000
UR2 C4 C3 H3 120.000 3.000
UR2 C4 C3 C2 120.000 3.000
UR2 H3 C3 C2 120.000 3.000
UR2 C3 C2 H2 120.000 3.000
UR2 C3 C2 C1 120.000 3.000
UR2 H2 C2 C1 120.000 3.000
UR2 C4 C7 H71 109.470 3.000
UR2 C4 C7 H72 109.470 3.000
UR2 C4 C7 N8 109.470 3.000
UR2 H71 C7 H72 107.900 3.000
UR2 H71 C7 N8 109.470 3.000
UR2 H72 C7 N8 109.470 3.000
UR2 C7 N8 C9 120.000 3.000
UR2 C7 N8 C13 127.000 3.000
UR2 C9 N8 C13 127.000 3.000
UR2 N8 C9 H91 109.470 3.000
UR2 N8 C9 H92 109.470 3.000
UR2 N8 C9 C10 109.500 3.000
UR2 H91 C9 H92 107.900 3.000
UR2 H91 C9 C10 109.470 3.000
UR2 H92 C9 C10 109.470 3.000
UR2 C9 C10 O12 118.500 3.000
UR2 C9 C10 O11 118.500 3.000
UR2 O12 C10 O11 123.000 3.000
UR2 N8 C13 O14 123.000 3.000
UR2 N8 C13 N15 120.000 3.000
UR2 O14 C13 N15 123.000 3.000
UR2 C13 N15 HN5 120.000 3.000
UR2 C13 N15 C16 121.500 3.000
UR2 HN5 N15 C16 118.500 3.000
UR2 N15 C16 H16 108.550 3.000
UR2 N15 C16 C17 110.000 3.000
UR2 N15 C16 C22 111.600 3.000
UR2 H16 C16 C17 108.340 3.000
UR2 H16 C16 C22 108.810 3.000
UR2 C17 C16 C22 109.470 3.000
UR2 C16 C17 H171 109.470 3.000
UR2 C16 C17 H172 109.470 3.000
UR2 C16 C17 C18 111.000 3.000
UR2 H171 C17 H172 107.900 3.000
UR2 H171 C17 C18 109.470 3.000
UR2 H172 C17 C18 109.470 3.000
UR2 C17 C18 H181 109.470 3.000
UR2 C17 C18 H182 109.470 3.000
UR2 C17 C18 C19 109.470 3.000
UR2 H181 C18 H182 107.900 3.000
UR2 H181 C18 C19 109.470 3.000
UR2 H182 C18 C19 109.470 3.000
UR2 C18 C19 O21 118.500 3.000
UR2 C18 C19 O20 118.500 3.000
UR2 O21 C19 O20 123.000 3.000
UR2 C16 C22 O23 120.500 3.000
UR2 C16 C22 N24 116.500 3.000
UR2 O23 C22 N24 123.000 3.000
UR2 C22 N24 C25 127.000 3.000
UR2 C22 N24 C26 127.000 3.000
UR2 C25 N24 C26 120.000 3.000
UR2 N24 C25 H253 109.470 3.000
UR2 N24 C25 H252 109.470 3.000
UR2 N24 C25 H251 109.470 3.000
UR2 H253 C25 H252 109.470 3.000
UR2 H253 C25 H251 109.470 3.000
UR2 H252 C25 H251 109.470 3.000
UR2 N24 C26 H261 109.470 3.000
UR2 N24 C26 H262 109.470 3.000
UR2 N24 C26 C27 105.000 3.000
UR2 H261 C26 H262 107.900 3.000
UR2 H261 C26 C27 109.470 3.000
UR2 H262 C26 C27 109.470 3.000
UR2 C26 C27 H271 109.470 3.000
UR2 C26 C27 H272 109.470 3.000
UR2 C26 C27 C28 111.000 3.000
UR2 H271 C27 H272 107.900 3.000
UR2 H271 C27 C28 109.470 3.000
UR2 H272 C27 C28 109.470 3.000
UR2 C27 C28 H281 109.470 3.000
UR2 C27 C28 H282 109.470 3.000
UR2 C27 C28 C29 111.000 3.000
UR2 H281 C28 H282 107.900 3.000
UR2 H281 C28 C29 109.470 3.000
UR2 H282 C28 C29 109.470 3.000
UR2 C28 C29 H29 108.340 3.000
UR2 C28 C29 C34 109.470 3.000
UR2 C28 C29 C30 109.470 3.000
UR2 H29 C29 C34 108.340 3.000
UR2 H29 C29 C30 108.340 3.000
UR2 C34 C29 C30 109.470 3.000
UR2 C29 C34 H341 109.470 3.000
UR2 C29 C34 H342 109.470 3.000
UR2 C29 C34 C33 111.000 3.000
UR2 H341 C34 H342 107.900 3.000
UR2 H341 C34 C33 109.470 3.000
UR2 H342 C34 C33 109.470 3.000
UR2 C34 C33 H331 109.470 3.000
UR2 C34 C33 H332 109.470 3.000
UR2 C34 C33 C32 111.000 3.000
UR2 H331 C33 H332 107.900 3.000
UR2 H331 C33 C32 109.470 3.000
UR2 H332 C33 C32 109.470 3.000
UR2 C33 C32 H321 109.470 3.000
UR2 C33 C32 H322 109.470 3.000
UR2 C33 C32 C31 111.000 3.000
UR2 H321 C32 H322 107.900 3.000
UR2 H321 C32 C31 109.470 3.000
UR2 H322 C32 C31 109.470 3.000
UR2 C32 C31 H311 109.470 3.000
UR2 C32 C31 H312 109.470 3.000
UR2 C32 C31 C30 111.000 3.000
UR2 H311 C31 H312 107.900 3.000
UR2 H311 C31 C30 109.470 3.000
UR2 H312 C31 C30 109.470 3.000
UR2 C31 C30 H302 109.470 3.000
UR2 C31 C30 H301 109.470 3.000
UR2 C31 C30 C29 111.000 3.000
UR2 H302 C30 H301 107.900 3.000
UR2 H302 C30 C29 109.470 3.000
UR2 H301 C30 C29 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
UR2 var_1 O3P P O4P C1 -60.057 20.000 1
UR2 var_2 P O4P C1 C6 -89.983 20.000 1
UR2 CONST_1 O4P C1 C2 C3 180.000 0.000 0
UR2 CONST_2 O4P C1 C6 C5 180.000 0.000 0
UR2 CONST_3 C1 C6 C5 C4 0.000 0.000 0
UR2 CONST_4 C6 C5 C4 C7 180.000 0.000 0
UR2 CONST_5 C5 C4 C3 C2 0.000 0.000 0
UR2 CONST_6 C4 C3 C2 C1 0.000 0.000 0
UR2 var_3 C5 C4 C7 N8 -90.283 20.000 2
UR2 var_4 C4 C7 N8 C13 90.030 20.000 1
UR2 var_5 C7 N8 C9 C10 -119.932 20.000 1
UR2 var_6 N8 C9 C10 O11 179.982 20.000 3
UR2 CONST_7 C7 N8 C13 N15 180.000 0.000 0
UR2 CONST_8 N8 C13 N15 C16 180.000 0.000 0
UR2 var_7 C13 N15 C16 C22 -150.030 20.000 3
UR2 var_8 N15 C16 C17 C18 -65.300 20.000 3
UR2 var_9 C16 C17 C18 C19 -179.992 20.000 3
UR2 var_10 C17 C18 C19 O20 0.022 20.000 3
UR2 var_11 N15 C16 C22 N24 163.874 20.000 3
UR2 CONST_9 C16 C22 N24 C26 180.000 0.000 0
UR2 var_12 C22 N24 C25 H251 5.745 20.000 1
UR2 var_13 C22 N24 C26 C27 -90.016 20.000 1
UR2 var_14 N24 C26 C27 C28 -179.988 20.000 3
UR2 var_15 C26 C27 C28 C29 179.976 20.000 3
UR2 var_16 C27 C28 C29 C34 -59.999 20.000 3
UR2 var_17 C28 C29 C30 C31 180.000 20.000 3
UR2 var_18 C28 C29 C34 C33 180.000 20.000 3
UR2 var_19 C29 C34 C33 C32 60.000 20.000 3
UR2 var_20 C34 C33 C32 C31 -60.000 20.000 3
UR2 var_21 C33 C32 C31 C30 60.000 20.000 3
UR2 var_22 C32 C31 C30 C29 -60.000 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
UR2 chir_01 C16 C17 C22 N15 negativ
UR2 chir_02 C29 C28 C30 C34 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
UR2 plan-1 C1 0.020
UR2 plan-1 C2 0.020
UR2 plan-1 C6 0.020
UR2 plan-1 O4P 0.020
UR2 plan-1 C3 0.020
UR2 plan-1 C4 0.020
UR2 plan-1 C5 0.020
UR2 plan-1 H2 0.020
UR2 plan-1 H3 0.020
UR2 plan-1 C7 0.020
UR2 plan-1 H5 0.020
UR2 plan-1 H6 0.020
UR2 plan-2 C10 0.020
UR2 plan-2 C9 0.020
UR2 plan-2 O11 0.020
UR2 plan-2 O12 0.020
UR2 plan-3 C13 0.020
UR2 plan-3 N15 0.020
UR2 plan-3 N8 0.020
UR2 plan-3 O14 0.020
UR2 plan-3 HN5 0.020
UR2 plan-4 C19 0.020
UR2 plan-4 C18 0.020
UR2 plan-4 O20 0.020
UR2 plan-4 O21 0.020
UR2 plan-5 C22 0.020
UR2 plan-5 C16 0.020
UR2 plan-5 N24 0.020
UR2 plan-5 O23 0.020
UR2 plan-6 N15 0.020
UR2 plan-6 C13 0.020
UR2 plan-6 C16 0.020
UR2 plan-6 HN5 0.020
UR2 plan-7 N24 0.020
UR2 plan-7 C22 0.020
UR2 plan-7 C25 0.020
UR2 plan-7 C26 0.020
UR2 plan-8 N8 0.020
UR2 plan-8 C13 0.020
UR2 plan-8 C7 0.020
UR2 plan-8 C9 0.020
# ------------------------------------------------------
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