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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
UP3 UP3 '. ' non-polymer 90 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UP3
#
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
UP3 O23 O OC -0.500 0.000 0.000 0.000
UP3 C33 C C 0.000 -0.924 -0.335 0.774
UP3 O13 O OC -0.500 -0.712 -0.407 2.005
UP3 C32 C CH2 0.000 -2.290 -0.653 0.224
UP3 H32 H H 0.000 -2.215 -1.487 -0.476
UP3 H32A H H 0.000 -2.685 0.222 -0.295
UP3 C31 C CH2 0.000 -3.226 -1.032 1.374
UP3 H31 H H 0.000 -3.299 -0.196 2.073
UP3 H31A H H 0.000 -2.829 -1.906 1.893
UP3 C3 C CR5 0.000 -4.593 -1.350 0.823
UP3 C2 C CR5 0.000 -5.059 -2.587 0.512
UP3 C2A C CH2 0.000 -4.300 -3.882 0.653
UP3 H2A H H 0.000 -3.228 -3.681 0.609
UP3 H2AA H H 0.000 -4.577 -4.555 -0.161
UP3 C2B C C 0.000 -4.640 -4.522 1.974
UP3 O22 O OC -0.500 -4.115 -5.611 2.294
UP3 O12 O OC -0.500 -5.446 -3.963 2.752
UP3 C1 C CR5 0.000 -6.378 -2.448 0.034
UP3 C20 C C1 0.000 -7.170 -3.513 -0.373
UP3 H20 H H 0.000 -6.755 -4.506 -0.330
UP3 C19 C CR5 0.000 -8.481 -3.359 -0.836
UP3 C4 C CR5 0.000 -5.611 -0.416 0.544
UP3 N21 N NR15 0.000 -6.695 -1.109 0.055
UP3 HN21 H H 0.000 -7.599 -0.693 -0.245
UP3 C5 C C1 0.000 -5.485 0.952 0.742
UP3 H5 H H 0.000 -4.561 1.329 1.148
UP3 C9 C CR5 0.000 -6.500 1.865 0.438
UP3 N22 N NRD5 0.000 -7.715 1.607 -0.046
UP3 C8 C CR5 0.000 -6.372 3.318 0.616
UP3 C41 C CH2 0.000 -5.168 4.060 1.138
UP3 H41 H H 0.000 -5.178 5.083 0.757
UP3 H41A H H 0.000 -4.259 3.557 0.803
UP3 C42 C CH2 0.000 -5.207 4.083 2.668
UP3 H42 H H 0.000 -5.199 3.059 3.047
UP3 H42A H H 0.000 -6.118 4.586 3.000
UP3 C43 C C 0.000 -4.003 4.824 3.190
UP3 O18 O OC -0.500 -3.169 5.302 2.390
UP3 O28 O OC -0.500 -3.839 4.960 4.422
UP3 C7 C CR5 0.000 -7.544 3.859 0.220
UP3 C7A C CH2 0.000 -7.906 5.323 0.215
UP3 H7A H H 0.000 -7.303 5.848 0.959
UP3 H7AA H H 0.000 -8.964 5.437 0.459
UP3 C7B C C 0.000 -7.638 5.902 -1.150
UP3 O27 O OC -0.500 -7.870 7.111 -1.372
UP3 O17 O OC -0.500 -7.182 5.174 -2.060
UP3 C6 C CR5 0.000 -8.399 2.741 -0.206
UP3 C10 C C1 0.000 -9.702 2.898 -0.690
UP3 H10 H H 0.000 -10.109 3.894 -0.752
UP3 C11 C CR5 0.000 -10.496 1.834 -1.093
UP3 N23 N NR15 0.000 -10.182 0.493 -1.101
UP3 HN23 H H 0.000 -9.279 0.077 -0.797
UP3 C12 C CR5 0.000 -11.810 1.973 -1.581
UP3 C81 C CH2 0.000 -12.561 3.268 -1.746
UP3 H81 H H 0.000 -13.264 3.178 -2.577
UP3 H81A H H 0.000 -11.855 4.075 -1.954
UP3 C82 C C 0.000 -13.316 3.575 -0.478
UP3 O2L O OC -0.500 -14.010 4.612 -0.399
UP3 O1L O OC -0.500 -13.249 2.792 0.496
UP3 C13 C CR5 0.000 -12.280 0.733 -1.879
UP3 C51 C CH2 0.000 -13.646 0.413 -2.430
UP3 H51 H H 0.000 -13.588 -0.486 -3.048
UP3 H51A H H 0.000 -13.997 1.249 -3.039
UP3 C52 C CH2 0.000 -14.621 0.178 -1.275
UP3 H52 H H 0.000 -14.677 1.077 -0.658
UP3 H52A H H 0.000 -14.267 -0.658 -0.667
UP3 C53 C C 0.000 -15.986 -0.142 -1.826
UP3 O1M O OC -0.500 -16.938 -0.370 -1.047
UP3 O2M O OC -0.500 -16.169 -0.179 -3.063
UP3 C14 C CR5 0.000 -11.270 -0.201 -1.581
UP3 C15 C C1 0.000 -11.403 -1.572 -1.761
UP3 H15 H H 0.000 -12.333 -1.949 -2.152
UP3 C16 C CR5 0.000 -10.388 -2.485 -1.460
UP3 N24 N NRD5 0.000 -9.167 -2.225 -0.991
UP3 C17 C CR5 0.000 -10.516 -3.940 -1.632
UP3 C86 C CH2 0.000 -11.726 -4.683 -2.139
UP3 H86 H H 0.000 -11.413 -5.636 -2.569
UP3 H86A H H 0.000 -12.225 -4.085 -2.905
UP3 C87 C C 0.000 -12.677 -4.933 -0.997
UP3 O2Q O OC -0.500 -12.391 -4.534 0.154
UP3 O1Q O OC -0.500 -13.751 -5.540 -1.200
UP3 C18 C CR5 0.000 -9.341 -4.479 -1.244
UP3 C61 C CH2 0.000 -8.980 -5.942 -1.236
UP3 H61 H H 0.000 -9.890 -6.541 -1.157
UP3 H61A H H 0.000 -8.333 -6.153 -0.382
UP3 C62 C CH2 0.000 -8.247 -6.293 -2.533
UP3 H62 H H 0.000 -7.338 -5.693 -2.611
UP3 H62A H H 0.000 -8.896 -6.082 -3.386
UP3 C63 C C 0.000 -7.885 -7.756 -2.526
UP3 O2R O OC -0.500 -7.276 -8.255 -3.498
UP3 O1R O OC -0.500 -8.194 -8.472 -1.547
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
UP3 O23 n/a C33 START
UP3 C33 O23 C32 .
UP3 O13 C33 . .
UP3 C32 C33 C31 .
UP3 H32 C32 . .
UP3 H32A C32 . .
UP3 C31 C32 C3 .
UP3 H31 C31 . .
UP3 H31A C31 . .
UP3 C3 C31 C4 .
UP3 C2 C3 C1 .
UP3 C2A C2 C2B .
UP3 H2A C2A . .
UP3 H2AA C2A . .
UP3 C2B C2A O12 .
UP3 O22 C2B . .
UP3 O12 C2B . .
UP3 C1 C2 C20 .
UP3 C20 C1 C19 .
UP3 H20 C20 . .
UP3 C19 C20 . .
UP3 C4 C3 C5 .
UP3 N21 C4 HN21 .
UP3 HN21 N21 . .
UP3 C5 C4 C9 .
UP3 H5 C5 . .
UP3 C9 C5 C8 .
UP3 N22 C9 . .
UP3 C8 C9 C7 .
UP3 C41 C8 C42 .
UP3 H41 C41 . .
UP3 H41A C41 . .
UP3 C42 C41 C43 .
UP3 H42 C42 . .
UP3 H42A C42 . .
UP3 C43 C42 O28 .
UP3 O18 C43 . .
UP3 O28 C43 . .
UP3 C7 C8 C6 .
UP3 C7A C7 C7B .
UP3 H7A C7A . .
UP3 H7AA C7A . .
UP3 C7B C7A O17 .
UP3 O27 C7B . .
UP3 O17 C7B . .
UP3 C6 C7 C10 .
UP3 C10 C6 C11 .
UP3 H10 C10 . .
UP3 C11 C10 C12 .
UP3 N23 C11 HN23 .
UP3 HN23 N23 . .
UP3 C12 C11 C13 .
UP3 C81 C12 C82 .
UP3 H81 C81 . .
UP3 H81A C81 . .
UP3 C82 C81 O1L .
UP3 O2L C82 . .
UP3 O1L C82 . .
UP3 C13 C12 C14 .
UP3 C51 C13 C52 .
UP3 H51 C51 . .
UP3 H51A C51 . .
UP3 C52 C51 C53 .
UP3 H52 C52 . .
UP3 H52A C52 . .
UP3 C53 C52 O2M .
UP3 O1M C53 . .
UP3 O2M C53 . .
UP3 C14 C13 C15 .
UP3 C15 C14 C16 .
UP3 H15 C15 . .
UP3 C16 C15 C17 .
UP3 N24 C16 . .
UP3 C17 C16 C18 .
UP3 C86 C17 C87 .
UP3 H86 C86 . .
UP3 H86A C86 . .
UP3 C87 C86 O1Q .
UP3 O2Q C87 . .
UP3 O1Q C87 . .
UP3 C18 C17 C61 .
UP3 C61 C18 C62 .
UP3 H61 C61 . .
UP3 H61A C61 . .
UP3 C62 C61 C63 .
UP3 H62 C62 . .
UP3 H62A C62 . .
UP3 C63 C62 O1R .
UP3 O2R C63 . .
UP3 O1R C63 . END
UP3 C18 C19 . ADD
UP3 C19 N24 . ADD
UP3 C1 N21 . ADD
UP3 C14 N23 . ADD
UP3 C6 N22 . 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
UP3 O2R C63 deloc 1.250 0.020
UP3 C63 C62 single 1.510 0.020
UP3 O1R C63 deloc 1.250 0.020
UP3 C62 C61 single 1.524 0.020
UP3 H62 C62 single 1.092 0.020
UP3 H62A C62 single 1.092 0.020
UP3 C61 C18 single 1.510 0.020
UP3 H61 C61 single 1.092 0.020
UP3 H61A C61 single 1.092 0.020
UP3 C18 C19 single 1.490 0.020
UP3 C18 C17 double 1.490 0.020
UP3 C19 C20 single 1.483 0.020
UP3 C19 N24 double 1.350 0.020
UP3 N24 C16 single 1.350 0.020
UP3 C20 C1 double 1.483 0.020
UP3 H20 C20 single 1.077 0.020
UP3 C1 C2 single 1.490 0.020
UP3 C1 N21 single 1.340 0.020
UP3 C17 C16 single 1.490 0.020
UP3 C86 C17 single 1.510 0.020
UP3 C87 C86 single 1.510 0.020
UP3 H86 C86 single 1.092 0.020
UP3 H86A C86 single 1.092 0.020
UP3 O2Q C87 deloc 1.250 0.020
UP3 O1Q C87 deloc 1.250 0.020
UP3 C16 C15 double 1.483 0.020
UP3 C15 C14 single 1.483 0.020
UP3 H15 C15 single 1.077 0.020
UP3 C14 C13 double 1.490 0.020
UP3 C14 N23 single 1.340 0.020
UP3 N23 C11 single 1.340 0.020
UP3 HN23 N23 single 1.040 0.020
UP3 C51 C13 single 1.510 0.020
UP3 C13 C12 single 1.490 0.020
UP3 C52 C51 single 1.524 0.020
UP3 H51 C51 single 1.092 0.020
UP3 H51A C51 single 1.092 0.020
UP3 C53 C52 single 1.510 0.020
UP3 H52 C52 single 1.092 0.020
UP3 H52A C52 single 1.092 0.020
UP3 O2M C53 deloc 1.250 0.020
UP3 O1M C53 deloc 1.250 0.020
UP3 C81 C12 single 1.510 0.020
UP3 C12 C11 double 1.490 0.020
UP3 C82 C81 single 1.510 0.020
UP3 H81 C81 single 1.092 0.020
UP3 H81A C81 single 1.092 0.020
UP3 O1L C82 deloc 1.250 0.020
UP3 O2L C82 deloc 1.250 0.020
UP3 C11 C10 single 1.483 0.020
UP3 C10 C6 double 1.483 0.020
UP3 H10 C10 single 1.077 0.020
UP3 C6 N22 single 1.350 0.020
UP3 C6 C7 single 1.490 0.020
UP3 N22 C9 double 1.350 0.020
UP3 C7 C8 double 1.490 0.020
UP3 C7A C7 single 1.510 0.020
UP3 C7B C7A single 1.510 0.020
UP3 H7A C7A single 1.092 0.020
UP3 H7AA C7A single 1.092 0.020
UP3 O17 C7B deloc 1.250 0.020
UP3 O27 C7B deloc 1.250 0.020
UP3 C8 C9 single 1.490 0.020
UP3 C41 C8 single 1.510 0.020
UP3 C42 C41 single 1.524 0.020
UP3 H41 C41 single 1.092 0.020
UP3 H41A C41 single 1.092 0.020
UP3 C43 C42 single 1.510 0.020
UP3 H42 C42 single 1.092 0.020
UP3 H42A C42 single 1.092 0.020
UP3 O18 C43 deloc 1.250 0.020
UP3 O28 C43 deloc 1.250 0.020
UP3 C9 C5 single 1.483 0.020
UP3 C5 C4 double 1.483 0.020
UP3 H5 C5 single 1.077 0.020
UP3 C4 C3 single 1.490 0.020
UP3 N21 C4 single 1.340 0.020
UP3 HN21 N21 single 1.040 0.020
UP3 C3 C31 single 1.510 0.020
UP3 C2 C3 double 1.490 0.020
UP3 C2A C2 single 1.510 0.020
UP3 C2B C2A single 1.510 0.020
UP3 H2A C2A single 1.092 0.020
UP3 H2AA C2A single 1.092 0.020
UP3 O12 C2B deloc 1.250 0.020
UP3 O22 C2B deloc 1.250 0.020
UP3 C31 C32 single 1.524 0.020
UP3 H31 C31 single 1.092 0.020
UP3 H31A C31 single 1.092 0.020
UP3 C32 C33 single 1.510 0.020
UP3 H32 C32 single 1.092 0.020
UP3 H32A C32 single 1.092 0.020
UP3 O13 C33 deloc 1.250 0.020
UP3 C33 O23 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
UP3 O23 C33 O13 123.000 3.000
UP3 O23 C33 C32 118.500 3.000
UP3 O13 C33 C32 118.500 3.000
UP3 C33 C32 H32 109.470 3.000
UP3 C33 C32 H32A 109.470 3.000
UP3 C33 C32 C31 109.470 3.000
UP3 H32 C32 H32A 107.900 3.000
UP3 H32 C32 C31 109.470 3.000
UP3 H32A C32 C31 109.470 3.000
UP3 C32 C31 H31 109.470 3.000
UP3 C32 C31 H31A 109.470 3.000
UP3 C32 C31 C3 109.470 3.000
UP3 H31 C31 H31A 107.900 3.000
UP3 H31 C31 C3 109.470 3.000
UP3 H31A C31 C3 109.470 3.000
UP3 C31 C3 C2 126.000 3.000
UP3 C31 C3 C4 126.000 3.000
UP3 C2 C3 C4 108.000 3.000
UP3 C3 C2 C2A 126.000 3.000
UP3 C3 C2 C1 108.000 3.000
UP3 C2A C2 C1 126.000 3.000
UP3 C2 C2A H2A 109.470 3.000
UP3 C2 C2A H2AA 109.470 3.000
UP3 C2 C2A C2B 109.500 3.000
UP3 H2A C2A H2AA 107.900 3.000
UP3 H2A C2A C2B 109.470 3.000
UP3 H2AA C2A C2B 109.470 3.000
UP3 C2A C2B O22 118.500 3.000
UP3 C2A C2B O12 118.500 3.000
UP3 O22 C2B O12 123.000 3.000
UP3 C2 C1 C20 117.000 3.000
UP3 C2 C1 N21 108.000 3.000
UP3 C20 C1 N21 108.000 3.000
UP3 C1 C20 H20 120.000 3.000
UP3 C1 C20 C19 120.000 3.000
UP3 H20 C20 C19 120.000 3.000
UP3 C20 C19 C18 117.000 3.000
UP3 C20 C19 N24 108.000 3.000
UP3 C18 C19 N24 108.000 3.000
UP3 C3 C4 N21 108.000 3.000
UP3 C3 C4 C5 117.000 3.000
UP3 N21 C4 C5 108.000 3.000
UP3 C4 N21 HN21 126.000 3.000
UP3 C4 N21 C1 108.000 3.000
UP3 HN21 N21 C1 126.000 3.000
UP3 C4 C5 H5 120.000 3.000
UP3 C4 C5 C9 120.000 3.000
UP3 H5 C5 C9 120.000 3.000
UP3 C5 C9 N22 108.000 3.000
UP3 C5 C9 C8 117.000 3.000
UP3 N22 C9 C8 108.000 3.000
UP3 C9 N22 C6 108.000 3.000
UP3 C9 C8 C41 126.000 3.000
UP3 C9 C8 C7 108.000 3.000
UP3 C41 C8 C7 126.000 3.000
UP3 C8 C41 H41 109.470 3.000
UP3 C8 C41 H41A 109.470 3.000
UP3 C8 C41 C42 109.470 3.000
UP3 H41 C41 H41A 107.900 3.000
UP3 H41 C41 C42 109.470 3.000
UP3 H41A C41 C42 109.470 3.000
UP3 C41 C42 H42 109.470 3.000
UP3 C41 C42 H42A 109.470 3.000
UP3 C41 C42 C43 109.470 3.000
UP3 H42 C42 H42A 107.900 3.000
UP3 H42 C42 C43 109.470 3.000
UP3 H42A C42 C43 109.470 3.000
UP3 C42 C43 O18 118.500 3.000
UP3 C42 C43 O28 118.500 3.000
UP3 O18 C43 O28 123.000 3.000
UP3 C8 C7 C7A 126.000 3.000
UP3 C8 C7 C6 108.000 3.000
UP3 C7A C7 C6 126.000 3.000
UP3 C7 C7A H7A 109.470 3.000
UP3 C7 C7A H7AA 109.470 3.000
UP3 C7 C7A C7B 109.500 3.000
UP3 H7A C7A H7AA 107.900 3.000
UP3 H7A C7A C7B 109.470 3.000
UP3 H7AA C7A C7B 109.470 3.000
UP3 C7A C7B O27 118.500 3.000
UP3 C7A C7B O17 118.500 3.000
UP3 O27 C7B O17 123.000 3.000
UP3 C7 C6 C10 117.000 3.000
UP3 C7 C6 N22 108.000 3.000
UP3 C10 C6 N22 108.000 3.000
UP3 C6 C10 H10 120.000 3.000
UP3 C6 C10 C11 120.000 3.000
UP3 H10 C10 C11 120.000 3.000
UP3 C10 C11 N23 108.000 3.000
UP3 C10 C11 C12 117.000 3.000
UP3 N23 C11 C12 108.000 3.000
UP3 C11 N23 HN23 126.000 3.000
UP3 C11 N23 C14 108.000 3.000
UP3 HN23 N23 C14 126.000 3.000
UP3 C11 C12 C81 126.000 3.000
UP3 C11 C12 C13 108.000 3.000
UP3 C81 C12 C13 126.000 3.000
UP3 C12 C81 H81 109.470 3.000
UP3 C12 C81 H81A 109.470 3.000
UP3 C12 C81 C82 109.500 3.000
UP3 H81 C81 H81A 107.900 3.000
UP3 H81 C81 C82 109.470 3.000
UP3 H81A C81 C82 109.470 3.000
UP3 C81 C82 O2L 118.500 3.000
UP3 C81 C82 O1L 118.500 3.000
UP3 O2L C82 O1L 123.000 3.000
UP3 C12 C13 C51 126.000 3.000
UP3 C12 C13 C14 108.000 3.000
UP3 C51 C13 C14 126.000 3.000
UP3 C13 C51 H51 109.470 3.000
UP3 C13 C51 H51A 109.470 3.000
UP3 C13 C51 C52 109.470 3.000
UP3 H51 C51 H51A 107.900 3.000
UP3 H51 C51 C52 109.470 3.000
UP3 H51A C51 C52 109.470 3.000
UP3 C51 C52 H52 109.470 3.000
UP3 C51 C52 H52A 109.470 3.000
UP3 C51 C52 C53 109.470 3.000
UP3 H52 C52 H52A 107.900 3.000
UP3 H52 C52 C53 109.470 3.000
UP3 H52A C52 C53 109.470 3.000
UP3 C52 C53 O1M 118.500 3.000
UP3 C52 C53 O2M 118.500 3.000
UP3 O1M C53 O2M 123.000 3.000
UP3 C13 C14 C15 117.000 3.000
UP3 C13 C14 N23 108.000 3.000
UP3 C15 C14 N23 108.000 3.000
UP3 C14 C15 H15 120.000 3.000
UP3 C14 C15 C16 120.000 3.000
UP3 H15 C15 C16 120.000 3.000
UP3 C15 C16 N24 108.000 3.000
UP3 C15 C16 C17 117.000 3.000
UP3 N24 C16 C17 108.000 3.000
UP3 C16 N24 C19 108.000 3.000
UP3 C16 C17 C86 126.000 3.000
UP3 C16 C17 C18 108.000 3.000
UP3 C86 C17 C18 126.000 3.000
UP3 C17 C86 H86 109.470 3.000
UP3 C17 C86 H86A 109.470 3.000
UP3 C17 C86 C87 109.500 3.000
UP3 H86 C86 H86A 107.900 3.000
UP3 H86 C86 C87 109.470 3.000
UP3 H86A C86 C87 109.470 3.000
UP3 C86 C87 O2Q 118.500 3.000
UP3 C86 C87 O1Q 118.500 3.000
UP3 O2Q C87 O1Q 123.000 3.000
UP3 C17 C18 C61 126.000 3.000
UP3 C17 C18 C19 108.000 3.000
UP3 C61 C18 C19 126.000 3.000
UP3 C18 C61 H61 109.470 3.000
UP3 C18 C61 H61A 109.470 3.000
UP3 C18 C61 C62 109.470 3.000
UP3 H61 C61 H61A 107.900 3.000
UP3 H61 C61 C62 109.470 3.000
UP3 H61A C61 C62 109.470 3.000
UP3 C61 C62 H62 109.470 3.000
UP3 C61 C62 H62A 109.470 3.000
UP3 C61 C62 C63 109.470 3.000
UP3 H62 C62 H62A 107.900 3.000
UP3 H62 C62 C63 109.470 3.000
UP3 H62A C62 C63 109.470 3.000
UP3 C62 C63 O2R 118.500 3.000
UP3 C62 C63 O1R 118.500 3.000
UP3 O2R C63 O1R 123.000 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
UP3 var_1 O23 C33 C32 C31 179.967 20.000 3
UP3 var_2 C33 C32 C31 C3 -179.993 20.000 3
UP3 var_3 C32 C31 C3 C4 -84.983 20.000 2
UP3 CONST_1 C31 C3 C2 C1 180.000 0.000 0
UP3 var_4 C3 C2 C2A C2B 95.056 20.000 2
UP3 var_5 C2 C2A C2B O12 0.018 20.000 3
UP3 CONST_2 C3 C2 C1 C20 180.000 0.000 0
UP3 CONST_3 C2 C1 N21 C4 0.000 0.000 0
UP3 CONST_4 C2 C1 C20 C19 179.550 0.000 0
UP3 var_6 C1 C20 C19 C18 -178.651 20.000 1
UP3 CONST_5 C20 C19 N24 C16 180.000 0.000 0
UP3 CONST_6 C31 C3 C4 C5 0.000 0.000 0
UP3 CONST_7 C3 C4 N21 C1 0.000 0.000 0
UP3 var_7 C3 C4 C5 C9 178.979 20.000 1
UP3 var_8 C4 C5 C9 C8 -178.686 20.000 1
UP3 CONST_8 C5 C9 N22 C6 180.000 0.000 0
UP3 CONST_9 C5 C9 C8 C7 180.000 0.000 0
UP3 var_9 C9 C8 C41 C42 -85.001 20.000 2
UP3 var_10 C8 C41 C42 C43 179.960 20.000 3
UP3 var_11 C41 C42 C43 O28 179.997 20.000 3
UP3 CONST_10 C9 C8 C7 C6 0.000 0.000 0
UP3 var_12 C8 C7 C7A C7B 95.021 20.000 2
UP3 var_13 C7 C7A C7B O17 -0.034 20.000 3
UP3 CONST_11 C8 C7 C6 C10 180.000 0.000 0
UP3 CONST_12 C7 C6 N22 C9 0.000 0.000 0
UP3 CONST_13 C7 C6 C10 C11 179.733 0.000 0
UP3 var_14 C6 C10 C11 C12 179.924 20.000 1
UP3 CONST_14 C10 C11 N23 C14 180.000 0.000 0
UP3 CONST_15 C10 C11 C12 C13 180.000 0.000 0
UP3 var_15 C11 C12 C81 C82 -90.018 20.000 2
UP3 var_16 C12 C81 C82 O1L -0.004 20.000 3
UP3 CONST_16 C11 C12 C13 C14 0.000 0.000 0
UP3 var_17 C12 C13 C51 C52 -89.957 20.000 2
UP3 var_18 C13 C51 C52 C53 180.000 20.000 3
UP3 var_19 C51 C52 C53 O2M -0.020 20.000 3
UP3 CONST_17 C12 C13 C14 C15 180.000 0.000 0
UP3 CONST_18 C13 C14 N23 C11 0.000 0.000 0
UP3 var_20 C13 C14 C15 C16 179.956 20.000 1
UP3 CONST_19 C14 C15 C16 C17 179.394 0.000 0
UP3 CONST_20 C15 C16 N24 C19 180.000 0.000 0
UP3 CONST_21 C15 C16 C17 C18 180.000 0.000 0
UP3 var_21 C16 C17 C86 C87 -84.780 20.000 2
UP3 var_22 C17 C86 C87 O1Q -179.961 20.000 3
UP3 CONST_22 C16 C17 C18 C61 180.000 0.000 0
UP3 CONST_23 C17 C18 C19 C20 180.000 0.000 0
UP3 var_23 C17 C18 C61 C62 94.959 20.000 2
UP3 var_24 C18 C61 C62 C63 179.967 20.000 3
UP3 var_25 C61 C62 C63 O1R 0.046 20.000 3
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
UP3 plan-1 C63 0.020
UP3 plan-1 O2R 0.020
UP3 plan-1 O1R 0.020
UP3 plan-1 C62 0.020
UP3 plan-2 C18 0.020
UP3 plan-2 C61 0.020
UP3 plan-2 C19 0.020
UP3 plan-2 C17 0.020
UP3 plan-2 N24 0.020
UP3 plan-2 C16 0.020
UP3 plan-2 C20 0.020
UP3 plan-2 C86 0.020
UP3 plan-2 C15 0.020
UP3 plan-2 C14 0.020
UP3 plan-2 H15 0.020
UP3 plan-2 H20 0.020
UP3 plan-3 C20 0.020
UP3 plan-3 C19 0.020
UP3 plan-3 C1 0.020
UP3 plan-3 H20 0.020
UP3 plan-3 N21 0.020
UP3 plan-3 C2 0.020
UP3 plan-3 C4 0.020
UP3 plan-3 C3 0.020
UP3 plan-3 C5 0.020
UP3 plan-3 HN21 0.020
UP3 plan-3 C31 0.020
UP3 plan-3 C2A 0.020
UP3 plan-3 H5 0.020
UP3 plan-4 C87 0.020
UP3 plan-4 C86 0.020
UP3 plan-4 O1Q 0.020
UP3 plan-4 O2Q 0.020
UP3 plan-5 C14 0.020
UP3 plan-5 C15 0.020
UP3 plan-5 N23 0.020
UP3 plan-5 C13 0.020
UP3 plan-5 C12 0.020
UP3 plan-5 C11 0.020
UP3 plan-5 HN23 0.020
UP3 plan-5 C51 0.020
UP3 plan-5 C81 0.020
UP3 plan-5 C10 0.020
UP3 plan-5 H15 0.020
UP3 plan-5 H10 0.020
UP3 plan-6 C53 0.020
UP3 plan-6 C52 0.020
UP3 plan-6 O2M 0.020
UP3 plan-6 O1M 0.020
UP3 plan-7 C82 0.020
UP3 plan-7 C81 0.020
UP3 plan-7 O1L 0.020
UP3 plan-7 O2L 0.020
UP3 plan-8 C10 0.020
UP3 plan-8 C11 0.020
UP3 plan-8 C6 0.020
UP3 plan-8 H10 0.020
UP3 plan-8 N22 0.020
UP3 plan-8 C7 0.020
UP3 plan-8 C8 0.020
UP3 plan-8 C9 0.020
UP3 plan-8 C7A 0.020
UP3 plan-8 C41 0.020
UP3 plan-8 C5 0.020
UP3 plan-8 H5 0.020
UP3 plan-9 C7B 0.020
UP3 plan-9 C7A 0.020
UP3 plan-9 O17 0.020
UP3 plan-9 O27 0.020
UP3 plan-10 C43 0.020
UP3 plan-10 C42 0.020
UP3 plan-10 O28 0.020
UP3 plan-10 O18 0.020
UP3 plan-11 C5 0.020
UP3 plan-11 C9 0.020
UP3 plan-11 C4 0.020
UP3 plan-11 H5 0.020
UP3 plan-12 C2B 0.020
UP3 plan-12 C2A 0.020
UP3 plan-12 O12 0.020
UP3 plan-12 O22 0.020
UP3 plan-13 C33 0.020
UP3 plan-13 C32 0.020
UP3 plan-13 O13 0.020
UP3 plan-13 O23 0.020
# ------------------------------------------------------
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