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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
O8H O8H '4-iodo-N-[(1-{2-oxo-2-[4-(3-thiophen' non-polymer 58 36 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O8H
#
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
O8H O31 O O 0.000 0.000 0.000 0.000
O8H C29 C C 0.000 -0.884 -0.274 0.783
O8H N30 N N 0.000 -0.629 -1.083 1.830
O8H C32 C CH2 0.000 0.714 -1.640 2.037
O8H H32 H H 0.000 1.410 -1.204 1.317
O8H H32A H H 0.000 0.689 -2.724 1.907
O8H C35 C CH2 0.000 1.174 -1.305 3.460
O8H H35 H H 0.000 1.293 -0.225 3.561
O8H H35A H H 0.000 2.129 -1.796 3.660
O8H C38 C CH1 0.000 0.123 -1.801 4.462
O8H H38 H H 0.000 -0.010 -2.886 4.344
O8H C46 C CR5 0.000 0.583 -1.503 5.865
O8H O47 O O2 0.000 0.844 -0.295 6.375
O8H N48 N NRD5 0.000 1.193 -0.399 7.532
O8H C49 C CR5 0.000 1.199 -1.659 7.889
O8H C51 C CR5 0.000 1.568 -2.194 9.215
O8H S58 S S2 0.000 1.569 -3.896 9.660
O8H C56 C CR15 0.000 2.109 -3.502 11.287
O8H H56 H H 0.000 2.301 -4.224 12.072
O8H C54 C CR15 0.000 2.246 -2.178 11.409
O8H H54 H H 0.000 2.565 -1.709 12.332
O8H C52 C CR15 0.000 1.951 -1.453 10.275
O8H H52 H H 0.000 2.021 -0.373 10.238
O8H N50 N NRD5 0.000 0.807 -2.380 6.812
O8H C40 C CH2 0.000 -1.210 -1.096 4.201
O8H H40 H H 0.000 -1.076 -0.017 4.297
O8H H40A H H 0.000 -1.951 -1.436 4.928
O8H C43 C CH2 0.000 -1.692 -1.429 2.785
O8H H43A H H 0.000 -2.591 -0.853 2.556
O8H H43 H H 0.000 -1.916 -2.495 2.712
O8H C26 C CH2 0.000 -2.267 0.289 0.585
O8H H26 H H 0.000 -2.544 0.888 1.456
O8H H26A H H 0.000 -2.980 -0.529 0.467
O8H N23 N NR5 0.000 -2.285 1.130 -0.614
O8H C24 C CR15 0.000 -3.125 0.993 -1.666
O8H H24 H H 0.000 -3.904 0.251 -1.784
O8H N22 N NRD5 0.000 -1.503 2.125 -0.849
O8H N21 N NRD5 0.000 -1.780 2.648 -1.991
O8H C20 C CR5 0.000 -2.794 1.971 -2.541
O8H C17 C CH2 0.000 -3.440 2.242 -3.876
O8H H17 H H 0.000 -3.896 1.324 -4.252
O8H H17A H H 0.000 -2.682 2.586 -4.583
O8H N14 N NH1 0.000 -4.469 3.273 -3.721
O8H HN14 H H 0.000 -4.805 3.517 -2.801
O8H S12 S ST 0.000 -5.083 4.037 -5.056
O8H O13 O OS 0.000 -3.966 4.444 -5.834
O8H O16 O OS 0.000 -6.070 4.942 -4.582
O8H C09 C CR6 0.000 -5.936 2.824 -6.007
O8H C07 C CR16 0.000 -7.278 2.586 -5.779
O8H H07 H H 0.000 -7.805 3.145 -5.017
O8H C10 C CR16 0.000 -5.259 2.102 -6.973
O8H H10 H H 0.000 -4.206 2.283 -7.145
O8H C02 C CR16 0.000 -5.928 1.149 -7.719
O8H H02 H H 0.000 -5.399 0.587 -8.478
O8H C04 C CR6 0.000 -7.272 0.915 -7.495
O8H I01 I I 0.000 -8.287 -0.528 -8.625
O8H C05 C CR16 0.000 -7.947 1.633 -6.525
O8H H05 H H 0.000 -9.000 1.450 -6.349
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
O8H O31 n/a C29 START
O8H C29 O31 C26 .
O8H N30 C29 C32 .
O8H C32 N30 C35 .
O8H H32 C32 . .
O8H H32A C32 . .
O8H C35 C32 C38 .
O8H H35 C35 . .
O8H H35A C35 . .
O8H C38 C35 C40 .
O8H H38 C38 . .
O8H C46 C38 O47 .
O8H O47 C46 N48 .
O8H N48 O47 C49 .
O8H C49 N48 N50 .
O8H C51 C49 S58 .
O8H S58 C51 C56 .
O8H C56 S58 C54 .
O8H H56 C56 . .
O8H C54 C56 C52 .
O8H H54 C54 . .
O8H C52 C54 H52 .
O8H H52 C52 . .
O8H N50 C49 . .
O8H C40 C38 C43 .
O8H H40 C40 . .
O8H H40A C40 . .
O8H C43 C40 H43 .
O8H H43A C43 . .
O8H H43 C43 . .
O8H C26 C29 N23 .
O8H H26 C26 . .
O8H H26A C26 . .
O8H N23 C26 N22 .
O8H C24 N23 H24 .
O8H H24 C24 . .
O8H N22 N23 N21 .
O8H N21 N22 C20 .
O8H C20 N21 C17 .
O8H C17 C20 N14 .
O8H H17 C17 . .
O8H H17A C17 . .
O8H N14 C17 S12 .
O8H HN14 N14 . .
O8H S12 N14 C09 .
O8H O13 S12 . .
O8H O16 S12 . .
O8H C09 S12 C10 .
O8H C07 C09 H07 .
O8H H07 C07 . .
O8H C10 C09 C02 .
O8H H10 C10 . .
O8H C02 C10 C04 .
O8H H02 C02 . .
O8H C04 C02 C05 .
O8H I01 C04 . .
O8H C05 C04 H05 .
O8H H05 C05 . END
O8H C07 C05 . ADD
O8H C20 C24 . ADD
O8H N30 C43 . ADD
O8H C46 N50 . ADD
O8H C51 C52 . 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
O8H C07 C09 double 1.390 0.020
O8H C07 C05 single 1.390 0.020
O8H H07 C07 single 1.083 0.020
O8H C05 C04 double 1.390 0.020
O8H H05 C05 single 1.083 0.020
O8H C04 C02 single 1.390 0.020
O8H I01 C04 single 2.090 0.020
O8H C02 C10 double 1.390 0.020
O8H H02 C02 single 1.083 0.020
O8H C10 C09 single 1.390 0.020
O8H H10 C10 single 1.083 0.020
O8H C09 S12 single 1.595 0.020
O8H O16 S12 double 1.436 0.020
O8H O13 S12 double 1.436 0.020
O8H S12 N14 single 1.600 0.020
O8H N14 C17 single 1.450 0.020
O8H HN14 N14 single 1.010 0.020
O8H C17 C20 single 1.510 0.020
O8H H17 C17 single 1.092 0.020
O8H H17A C17 single 1.092 0.020
O8H C20 N21 single 1.350 0.020
O8H C20 C24 double 1.387 0.020
O8H C24 N23 single 1.337 0.020
O8H H24 C24 single 1.083 0.020
O8H N21 N22 double 1.404 0.020
O8H N22 N23 single 1.402 0.020
O8H N23 C26 single 1.462 0.020
O8H C26 C29 single 1.510 0.020
O8H H26 C26 single 1.092 0.020
O8H H26A C26 single 1.092 0.020
O8H C29 O31 double 1.220 0.020
O8H N30 C29 single 1.330 0.020
O8H N30 C43 single 1.455 0.020
O8H C32 N30 single 1.455 0.020
O8H C43 C40 single 1.524 0.020
O8H H43 C43 single 1.092 0.020
O8H H43A C43 single 1.092 0.020
O8H C40 C38 single 1.524 0.020
O8H H40 C40 single 1.092 0.020
O8H H40A C40 single 1.092 0.020
O8H C35 C32 single 1.524 0.020
O8H H32 C32 single 1.092 0.020
O8H H32A C32 single 1.092 0.020
O8H C38 C35 single 1.524 0.020
O8H H35 C35 single 1.092 0.020
O8H H35A C35 single 1.092 0.020
O8H C46 C38 single 1.480 0.020
O8H H38 C38 single 1.099 0.020
O8H C46 N50 double 1.350 0.020
O8H O47 C46 single 1.370 0.020
O8H N50 C49 single 1.350 0.020
O8H N48 O47 single 1.337 0.020
O8H C49 N48 double 1.350 0.020
O8H C51 C49 single 1.490 0.020
O8H C51 C52 double 1.387 0.020
O8H S58 C51 single 1.745 0.020
O8H C52 C54 single 1.380 0.020
O8H H52 C52 single 1.083 0.020
O8H C54 C56 double 1.380 0.020
O8H H54 C54 single 1.083 0.020
O8H C56 S58 single 1.745 0.020
O8H H56 C56 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
O8H O31 C29 N30 123.000 3.000
O8H O31 C29 C26 120.500 3.000
O8H N30 C29 C26 116.500 3.000
O8H C29 N30 C32 127.000 3.000
O8H C29 N30 C43 127.000 3.000
O8H C32 N30 C43 120.000 3.000
O8H N30 C32 H32 109.470 3.000
O8H N30 C32 H32A 109.470 3.000
O8H N30 C32 C35 105.000 3.000
O8H H32 C32 H32A 107.900 3.000
O8H H32 C32 C35 109.470 3.000
O8H H32A C32 C35 109.470 3.000
O8H C32 C35 H35 109.470 3.000
O8H C32 C35 H35A 109.470 3.000
O8H C32 C35 C38 111.000 3.000
O8H H35 C35 H35A 107.900 3.000
O8H H35 C35 C38 109.470 3.000
O8H H35A C35 C38 109.470 3.000
O8H C35 C38 H38 108.340 3.000
O8H C35 C38 C46 109.470 3.000
O8H C35 C38 C40 109.470 3.000
O8H H38 C38 C46 109.470 3.000
O8H H38 C38 C40 108.340 3.000
O8H C46 C38 C40 109.470 3.000
O8H C38 C46 O47 108.000 3.000
O8H C38 C46 N50 126.000 3.000
O8H O47 C46 N50 108.000 3.000
O8H C46 O47 N48 120.000 3.000
O8H O47 N48 C49 108.000 3.000
O8H N48 C49 C51 108.000 3.000
O8H N48 C49 N50 108.000 3.000
O8H C51 C49 N50 108.000 3.000
O8H C49 C51 S58 108.000 3.000
O8H C49 C51 C52 108.000 3.000
O8H S58 C51 C52 108.000 3.000
O8H C51 S58 C56 91.035 3.000
O8H S58 C56 H56 108.000 3.000
O8H S58 C56 C54 108.000 3.000
O8H H56 C56 C54 126.000 3.000
O8H C56 C54 H54 126.000 3.000
O8H C56 C54 C52 108.000 3.000
O8H H54 C54 C52 126.000 3.000
O8H C54 C52 H52 126.000 3.000
O8H C54 C52 C51 108.000 3.000
O8H H52 C52 C51 126.000 3.000
O8H C49 N50 C46 108.000 3.000
O8H C38 C40 H40 109.470 3.000
O8H C38 C40 H40A 109.470 3.000
O8H C38 C40 C43 111.000 3.000
O8H H40 C40 H40A 107.900 3.000
O8H H40 C40 C43 109.470 3.000
O8H H40A C40 C43 109.470 3.000
O8H C40 C43 H43A 109.470 3.000
O8H C40 C43 H43 109.470 3.000
O8H C40 C43 N30 105.000 3.000
O8H H43A C43 H43 107.900 3.000
O8H H43A C43 N30 109.470 3.000
O8H H43 C43 N30 109.470 3.000
O8H C29 C26 H26 109.470 3.000
O8H C29 C26 H26A 109.470 3.000
O8H C29 C26 N23 109.500 3.000
O8H H26 C26 H26A 107.900 3.000
O8H H26 C26 N23 109.500 3.000
O8H H26A C26 N23 109.500 3.000
O8H C26 N23 C24 126.000 3.000
O8H C26 N23 N22 108.000 3.000
O8H C24 N23 N22 108.000 3.000
O8H N23 C24 H24 126.000 3.000
O8H N23 C24 C20 108.000 3.000
O8H H24 C24 C20 126.000 3.000
O8H N23 N22 N21 108.000 3.000
O8H N22 N21 C20 108.000 3.000
O8H N21 C20 C17 126.000 3.000
O8H N21 C20 C24 108.000 3.000
O8H C17 C20 C24 126.000 3.000
O8H C20 C17 H17 109.470 3.000
O8H C20 C17 H17A 109.470 3.000
O8H C20 C17 N14 109.500 3.000
O8H H17 C17 H17A 107.900 3.000
O8H H17 C17 N14 109.470 3.000
O8H H17A C17 N14 109.470 3.000
O8H C17 N14 HN14 118.500 3.000
O8H C17 N14 S12 120.000 3.000
O8H HN14 N14 S12 120.000 3.000
O8H N14 S12 O13 109.500 3.000
O8H N14 S12 O16 109.500 3.000
O8H N14 S12 C09 109.500 3.000
O8H O13 S12 O16 109.500 3.000
O8H O13 S12 C09 109.500 3.000
O8H O16 S12 C09 109.500 3.000
O8H S12 C09 C07 120.000 3.000
O8H S12 C09 C10 120.000 3.000
O8H C07 C09 C10 120.000 3.000
O8H C09 C07 H07 120.000 3.000
O8H C09 C07 C05 120.000 3.000
O8H H07 C07 C05 120.000 3.000
O8H C09 C10 H10 120.000 3.000
O8H C09 C10 C02 120.000 3.000
O8H H10 C10 C02 120.000 3.000
O8H C10 C02 H02 120.000 3.000
O8H C10 C02 C04 120.000 3.000
O8H H02 C02 C04 120.000 3.000
O8H C02 C04 I01 120.000 3.000
O8H C02 C04 C05 120.000 3.000
O8H I01 C04 C05 120.000 3.000
O8H C04 C05 H05 120.000 3.000
O8H C04 C05 C07 120.000 3.000
O8H H05 C05 C07 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
O8H CONST_1 O31 C29 N30 C32 0.000 0.000 0
O8H var_1 C29 N30 C43 C40 -120.000 20.000 1
O8H var_2 C29 N30 C32 C35 120.000 20.000 1
O8H var_3 N30 C32 C35 C38 60.000 20.000 3
O8H var_4 C32 C35 C38 C40 -60.000 20.000 3
O8H var_5 C35 C38 C46 O47 60.310 20.000 1
O8H CONST_2 C38 C46 N50 C49 180.000 0.000 0
O8H CONST_3 C38 C46 O47 N48 180.000 0.000 0
O8H CONST_4 C46 O47 N48 C49 0.000 0.000 0
O8H CONST_5 O47 N48 C49 N50 0.000 0.000 0
O8H CONST_6 N48 C49 C51 S58 180.000 0.000 0
O8H CONST_7 C49 C51 C52 C54 180.000 0.000 0
O8H CONST_8 C49 C51 S58 C56 180.000 0.000 0
O8H CONST_9 C51 S58 C56 C54 0.000 0.000 0
O8H CONST_10 S58 C56 C54 C52 0.000 0.000 0
O8H CONST_11 C56 C54 C52 C51 0.000 0.000 0
O8H CONST_12 N48 C49 N50 C46 0.000 0.000 0
O8H var_6 C35 C38 C40 C43 60.000 20.000 3
O8H var_7 C38 C40 C43 N30 -60.000 20.000 3
O8H var_8 O31 C29 C26 N23 0.031 20.000 3
O8H var_9 C29 C26 N23 N22 -54.839 20.000 1
O8H CONST_13 C26 N23 C24 C20 180.000 0.000 0
O8H CONST_14 C26 N23 N22 N21 180.000 0.000 0
O8H CONST_15 N23 N22 N21 C20 0.000 0.000 0
O8H CONST_16 N22 N21 C20 C17 180.000 0.000 0
O8H CONST_17 N21 C20 C24 N23 0.000 0.000 0
O8H var_10 N21 C20 C17 N14 -85.013 20.000 2
O8H var_11 C20 C17 N14 S12 164.977 20.000 3
O8H var_12 C17 N14 S12 C09 65.020 20.000 1
O8H var_13 N14 S12 C09 C10 -89.500 20.000 1
O8H CONST_18 S12 C09 C07 C05 180.000 0.000 0
O8H CONST_19 C09 C07 C05 C04 0.000 0.000 0
O8H CONST_20 S12 C09 C10 C02 180.000 0.000 0
O8H CONST_21 C09 C10 C02 C04 0.000 0.000 0
O8H CONST_22 C10 C02 C04 C05 0.000 0.000 0
O8H CONST_23 C02 C04 C05 C07 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
O8H chir_01 S12 C09 O13 O16 negativ
O8H chir_02 C38 C40 C35 C46 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
O8H plan-1 C07 0.020
O8H plan-1 C05 0.020
O8H plan-1 C09 0.020
O8H plan-1 H07 0.020
O8H plan-1 C04 0.020
O8H plan-1 C02 0.020
O8H plan-1 C10 0.020
O8H plan-1 H05 0.020
O8H plan-1 I01 0.020
O8H plan-1 H02 0.020
O8H plan-1 H10 0.020
O8H plan-1 S12 0.020
O8H plan-2 N14 0.020
O8H plan-2 S12 0.020
O8H plan-2 C17 0.020
O8H plan-2 HN14 0.020
O8H plan-3 C20 0.020
O8H plan-3 C17 0.020
O8H plan-3 C24 0.020
O8H plan-3 N21 0.020
O8H plan-3 N22 0.020
O8H plan-3 N23 0.020
O8H plan-3 H24 0.020
O8H plan-3 C26 0.020
O8H plan-4 C29 0.020
O8H plan-4 C26 0.020
O8H plan-4 O31 0.020
O8H plan-4 N30 0.020
O8H plan-5 N30 0.020
O8H plan-5 C29 0.020
O8H plan-5 C43 0.020
O8H plan-5 C32 0.020
O8H plan-6 C46 0.020
O8H plan-6 C38 0.020
O8H plan-6 N50 0.020
O8H plan-6 O47 0.020
O8H plan-6 N48 0.020
O8H plan-6 C49 0.020
O8H plan-6 C51 0.020
O8H plan-7 C51 0.020
O8H plan-7 C49 0.020
O8H plan-7 C52 0.020
O8H plan-7 S58 0.020
O8H plan-7 C54 0.020
O8H plan-7 C56 0.020
O8H plan-7 H52 0.020
O8H plan-7 H54 0.020
O8H plan-7 H56 0.020
# ------------------------------------------------------
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