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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
POH POH '5,10,15,20-TETRA-(4-N-METHYLPYRIDYL)' non-polymer 108 52 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_POH
#
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
POH CXQ C CH3 0.000 0.000 0.000 0.000
POH H814 H H 0.000 0.220 -0.721 -0.747
POH H824 H H 0.000 0.694 0.799 -0.073
POH H834 H H 0.000 0.088 -0.452 0.956
POH NXW N N 0.000 -1.377 0.513 -0.188
POH CX6 C CH2 0.000 -2.466 -0.371 -0.131
POH H411 H H 0.000 -2.379 -0.832 0.855
POH H54 H H 0.000 -2.242 -1.114 -0.900
POH C94 C CH2 0.000 -1.593 1.881 -0.423
POH H44 H H 0.000 -1.001 2.092 -1.317
POH H491 H H 0.000 -1.136 2.373 0.438
POH C84 C CH2 0.000 -2.899 2.364 -0.601
POH H34 H H 0.000 -2.869 2.846 -1.580
POH H481 H H 0.000 -3.005 3.125 0.175
POH C74 C CH1 0.000 -3.992 1.478 -0.545
POH H474 H H 0.000 -3.907 1.306 -1.627
POH CXG C CH2 0.000 -3.773 0.110 -0.310
POH H3 H H 0.000 -4.228 -0.381 -1.173
POH H64 H H 0.000 -4.365 -0.101 0.583
POH CHA C C 0.000 -5.303 1.967 -0.725
POH C1A C CR5 0.000 -6.068 2.218 0.430
POH NA N NR15 0.000 -7.381 2.706 0.450
POH H71 H H 0.000 -7.957 2.944 -0.383
POH C2A C CR15 0.000 -5.661 2.028 1.759
POH H11 H H 0.000 -4.695 1.659 2.081
POH C4D C CR5 0.000 -5.740 2.166 -2.048
POH ND N NRD5 0.000 -7.001 2.647 -2.443
POH C3D C CR15 0.000 -4.993 1.919 -3.210
POH H24 H H 0.000 -3.979 1.541 -3.245
POH C2D C CR15 0.000 -5.783 2.243 -4.312
POH H14 H H 0.000 -5.488 2.161 -5.350
POH C1D C CR5 0.000 -7.028 2.695 -3.843
POH CHD C C 0.000 -8.104 3.120 -4.650
POH C73 C CH1 0.000 -7.896 3.078 -6.044
POH H373 H H 0.000 -6.840 2.821 -5.877
POH CXF C CH2 0.000 -8.080 1.871 -6.740
POH H2 H H 0.000 -9.111 1.593 -6.515
POH H63 H H 0.000 -7.400 1.176 -6.244
POH C83 C CH2 0.000 -7.502 4.238 -6.737
POH H33 H H 0.000 -6.578 4.541 -6.241
POH H381 H H 0.000 -8.289 4.961 -6.511
POH C93 C CH2 0.000 -7.295 4.187 -8.125
POH H43 H H 0.000 -6.265 4.527 -8.250
POH H391 H H 0.000 -7.977 4.944 -8.520
POH NXV N N 0.000 -7.480 2.979 -8.820
POH CXP C CH3 0.000 -7.264 2.924 -10.283
POH H833 H H 0.000 -6.496 2.227 -10.506
POH H823 H H 0.000 -8.159 2.623 -10.767
POH H813 H H 0.000 -6.979 3.882 -10.640
POH CX5 C CH2 0.000 -7.873 1.822 -8.127
POH H311 H H 0.000 -7.086 1.100 -8.353
POH H53 H H 0.000 -8.797 1.518 -8.623
POH C4C C CR5 0.000 -9.363 3.579 -4.203
POH NC N NR15 0.000 -9.774 3.694 -2.866
POH H73 H H 0.000 -9.201 3.455 -2.031
POH C3C C CR15 0.000 -10.431 4.002 -5.011
POH H23 H H 0.000 -10.433 4.034 -6.094
POH C2C C CR15 0.000 -11.488 4.376 -4.179
POH H13 H H 0.000 -12.452 4.748 -4.505
POH C1C C CR5 0.000 -11.089 4.187 -2.847
POH CHC C C 0.000 -11.849 4.437 -1.682
POH C72 C CH1 0.000 -13.165 4.936 -1.826
POH H272 H H 0.000 -12.907 5.330 -2.820
POH CXE C CH2 0.000 -14.173 4.145 -2.400
POH H1 H H 0.000 -14.192 3.250 -1.775
POH H62 H H 0.000 -13.779 3.891 -3.386
POH C82 C CH2 0.000 -13.465 6.241 -1.386
POH H32 H H 0.000 -12.771 6.871 -1.945
POH H281 H H 0.000 -13.181 6.233 -0.332
POH C92 C CH2 0.000 -14.765 6.746 -1.517
POH H42 H H 0.000 -14.635 7.656 -2.107
POH H291 H H 0.000 -15.047 7.013 -0.496
POH NXU N N 0.000 -15.772 5.954 -2.090
POH CXO C CH3 0.000 -17.146 6.488 -2.230
POH H832 H H 0.000 -17.422 6.504 -3.254
POH H822 H H 0.000 -17.826 5.873 -1.696
POH H812 H H 0.000 -17.189 7.474 -1.841
POH CX4 C CH2 0.000 -15.476 4.653 -2.531
POH H211 H H 0.000 -15.759 4.663 -3.586
POH H52 H H 0.000 -16.172 4.022 -1.975
POH C4B C CR5 0.000 -11.402 4.230 -0.364
POH NB N NRD5 0.000 -10.140 3.747 0.024
POH C3B C CR15 0.000 -12.146 4.472 0.802
POH H22 H H 0.000 -13.161 4.847 0.841
POH C2B C CR15 0.000 -11.354 4.145 1.897
POH H12 H H 0.000 -11.645 4.224 2.937
POH C1B C CR5 0.000 -10.114 3.696 1.424
POH CHB C C 0.000 -9.040 3.273 2.236
POH C4A C CR5 0.000 -7.786 2.818 1.786
POH C3A C CR15 0.000 -6.716 2.396 2.594
POH H21 H H 0.000 -6.711 2.363 3.676
POH C71 C C 0.000 -9.252 3.309 3.629
POH CXD C CH2 0.000 -10.067 2.338 4.233
POH H0 H H 0.000 -9.595 1.393 3.956
POH H61 H H 0.000 -11.020 2.434 3.709
POH C81 C C1 0.000 -8.656 4.314 4.415
POH H31 H H 0.000 -8.031 5.061 3.954
POH C91 C CH2 0.000 -8.876 4.340 5.800
POH H41 H H 0.000 -9.298 5.331 5.980
POH H192 H H 0.000 -7.873 4.289 6.227
POH NXT N N 0.000 -9.693 3.366 6.402
POH CXN C CH3 0.000 -9.925 3.395 7.864
POH H831 H H 0.000 -10.962 3.508 8.061
POH H821 H H 0.000 -9.585 2.489 8.299
POH H811 H H 0.000 -9.398 4.208 8.295
POH CX3 C CH2 0.000 -10.288 2.364 5.616
POH H112 H H 0.000 -11.356 2.473 5.814
POH H51 H H 0.000 -9.930 1.433 6.061
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
POH CXQ n/a NXW START
POH H814 CXQ . .
POH H824 CXQ . .
POH H834 CXQ . .
POH NXW CXQ C94 .
POH CX6 NXW H54 .
POH H411 CX6 . .
POH H54 CX6 . .
POH C94 NXW C84 .
POH H44 C94 . .
POH H491 C94 . .
POH C84 C94 C74 .
POH H34 C84 . .
POH H481 C84 . .
POH C74 C84 CHA .
POH H474 C74 . .
POH CXG C74 H64 .
POH H3 CXG . .
POH H64 CXG . .
POH CHA C74 C4D .
POH C1A CHA C2A .
POH NA C1A H71 .
POH H71 NA . .
POH C2A C1A H11 .
POH H11 C2A . .
POH C4D CHA C3D .
POH ND C4D . .
POH C3D C4D C2D .
POH H24 C3D . .
POH C2D C3D C1D .
POH H14 C2D . .
POH C1D C2D CHD .
POH CHD C1D C4C .
POH C73 CHD C83 .
POH H373 C73 . .
POH CXF C73 H63 .
POH H2 CXF . .
POH H63 CXF . .
POH C83 C73 C93 .
POH H33 C83 . .
POH H381 C83 . .
POH C93 C83 NXV .
POH H43 C93 . .
POH H391 C93 . .
POH NXV C93 CX5 .
POH CXP NXV H813 .
POH H833 CXP . .
POH H823 CXP . .
POH H813 CXP . .
POH CX5 NXV H53 .
POH H311 CX5 . .
POH H53 CX5 . .
POH C4C CHD C3C .
POH NC C4C H73 .
POH H73 NC . .
POH C3C C4C C2C .
POH H23 C3C . .
POH C2C C3C C1C .
POH H13 C2C . .
POH C1C C2C CHC .
POH CHC C1C C4B .
POH C72 CHC C82 .
POH H272 C72 . .
POH CXE C72 H62 .
POH H1 CXE . .
POH H62 CXE . .
POH C82 C72 C92 .
POH H32 C82 . .
POH H281 C82 . .
POH C92 C82 NXU .
POH H42 C92 . .
POH H291 C92 . .
POH NXU C92 CX4 .
POH CXO NXU H812 .
POH H832 CXO . .
POH H822 CXO . .
POH H812 CXO . .
POH CX4 NXU H52 .
POH H211 CX4 . .
POH H52 CX4 . .
POH C4B CHC C3B .
POH NB C4B . .
POH C3B C4B C2B .
POH H22 C3B . .
POH C2B C3B C1B .
POH H12 C2B . .
POH C1B C2B CHB .
POH CHB C1B C71 .
POH C4A CHB C3A .
POH C3A C4A H21 .
POH H21 C3A . .
POH C71 CHB C81 .
POH CXD C71 H61 .
POH H0 CXD . .
POH H61 CXD . .
POH C81 C71 C91 .
POH H31 C81 . .
POH C91 C81 NXT .
POH H41 C91 . .
POH H192 C91 . .
POH NXT C91 CX3 .
POH CXN NXT H811 .
POH H831 CXN . .
POH H821 CXN . .
POH H811 CXN . .
POH CX3 NXT H51 .
POH H112 CX3 . .
POH H51 CX3 . END
POH CX3 CXD . ADD
POH C2A C3A . ADD
POH C4A NA . ADD
POH NB C1B . ADD
POH NC C1C . ADD
POH ND C1D . ADD
POH CX4 CXE . ADD
POH CX5 CXF . ADD
POH CX6 CXG . 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
POH CX3 CXD single 1.524 0.020
POH CX3 NXT single 1.455 0.020
POH H51 CX3 single 1.092 0.020
POH H112 CX3 single 1.092 0.020
POH C2A C3A double 1.380 0.020
POH C2A C1A single 1.387 0.020
POH H11 C2A single 1.083 0.020
POH C81 C71 double 1.340 0.020
POH CXD C71 single 1.510 0.020
POH C71 CHB single 1.460 0.020
POH C91 C81 single 1.510 0.020
POH H31 C81 single 1.077 0.020
POH NXT C91 single 1.455 0.020
POH H41 C91 single 1.092 0.020
POH H192 C91 single 1.092 0.020
POH CXN NXT single 1.455 0.020
POH H811 CXN single 1.059 0.020
POH H821 CXN single 1.059 0.020
POH H831 CXN single 1.059 0.020
POH C3A C4A single 1.387 0.020
POH H21 C3A single 1.083 0.020
POH C4A NA single 1.340 0.020
POH C4A CHB double 1.490 0.020
POH NA C1A single 1.340 0.020
POH C1A CHA double 1.490 0.020
POH H61 CXD single 1.092 0.020
POH H0 CXD single 1.092 0.020
POH H71 NA single 1.040 0.020
POH NB C1B double 1.350 0.020
POH NB C4B single 1.350 0.020
POH NC C1C single 1.340 0.020
POH NC C4C single 1.340 0.020
POH H73 NC single 1.040 0.020
POH ND C1D single 1.350 0.020
POH ND C4D double 1.350 0.020
POH CHB C1B single 1.490 0.020
POH C1B C2B single 1.387 0.020
POH CX4 CXE single 1.524 0.020
POH CX4 NXU single 1.455 0.020
POH H52 CX4 single 1.092 0.020
POH H211 CX4 single 1.092 0.020
POH C2B C3B double 1.380 0.020
POH H12 C2B single 1.083 0.020
POH C82 C72 single 1.524 0.020
POH CXE C72 single 1.524 0.020
POH C72 CHC single 1.500 0.020
POH H272 C72 single 1.099 0.020
POH C92 C82 single 1.524 0.020
POH H32 C82 single 1.092 0.020
POH H281 C82 single 1.092 0.020
POH NXU C92 single 1.455 0.020
POH H42 C92 single 1.092 0.020
POH H291 C92 single 1.092 0.020
POH CXO NXU single 1.455 0.020
POH H812 CXO single 1.059 0.020
POH H822 CXO single 1.059 0.020
POH H832 CXO single 1.059 0.020
POH C3B C4B single 1.387 0.020
POH H22 C3B single 1.083 0.020
POH C4B CHC double 1.490 0.020
POH H62 CXE single 1.092 0.020
POH H1 CXE single 1.092 0.020
POH CHC C1C single 1.490 0.020
POH C1C C2C double 1.387 0.020
POH CX5 CXF single 1.524 0.020
POH CX5 NXV single 1.455 0.020
POH H53 CX5 single 1.092 0.020
POH H311 CX5 single 1.092 0.020
POH C2C C3C single 1.380 0.020
POH H13 C2C single 1.083 0.020
POH C83 C73 single 1.524 0.020
POH CXF C73 single 1.524 0.020
POH C73 CHD single 1.500 0.020
POH H373 C73 single 1.099 0.020
POH C93 C83 single 1.524 0.020
POH H33 C83 single 1.092 0.020
POH H381 C83 single 1.092 0.020
POH NXV C93 single 1.455 0.020
POH H43 C93 single 1.092 0.020
POH H391 C93 single 1.092 0.020
POH CXP NXV single 1.455 0.020
POH H813 CXP single 1.059 0.020
POH H823 CXP single 1.059 0.020
POH H833 CXP single 1.059 0.020
POH C3C C4C double 1.387 0.020
POH H23 C3C single 1.083 0.020
POH C4C CHD single 1.490 0.020
POH H63 CXF single 1.092 0.020
POH H2 CXF single 1.092 0.020
POH CHD C1D double 1.490 0.020
POH C1D C2D single 1.387 0.020
POH CX6 CXG single 1.524 0.020
POH CX6 NXW single 1.455 0.020
POH H54 CX6 single 1.092 0.020
POH H411 CX6 single 1.092 0.020
POH C2D C3D double 1.380 0.020
POH H14 C2D single 1.083 0.020
POH C74 C84 single 1.524 0.020
POH CXG C74 single 1.524 0.020
POH CHA C74 single 1.500 0.020
POH H474 C74 single 1.099 0.020
POH C84 C94 single 1.524 0.020
POH H34 C84 single 1.092 0.020
POH H481 C84 single 1.092 0.020
POH C94 NXW single 1.455 0.020
POH H44 C94 single 1.092 0.020
POH H491 C94 single 1.092 0.020
POH NXW CXQ single 1.455 0.020
POH H814 CXQ single 1.059 0.020
POH H824 CXQ single 1.059 0.020
POH H834 CXQ single 1.059 0.020
POH C3D C4D single 1.387 0.020
POH H24 C3D single 1.083 0.020
POH C4D CHA single 1.490 0.020
POH H64 CXG single 1.092 0.020
POH H3 CXG single 1.092 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
POH H814 CXQ H824 109.470 3.000
POH H814 CXQ H834 109.470 3.000
POH H824 CXQ H834 109.470 3.000
POH H814 CXQ NXW 109.470 3.000
POH H824 CXQ NXW 109.470 3.000
POH H834 CXQ NXW 109.470 3.000
POH CXQ NXW CX6 120.000 3.000
POH CXQ NXW C94 120.000 3.000
POH CX6 NXW C94 120.000 3.000
POH NXW CX6 H411 109.470 3.000
POH NXW CX6 H54 109.470 3.000
POH NXW CX6 CXG 105.000 3.000
POH H411 CX6 H54 107.900 3.000
POH H411 CX6 CXG 109.470 3.000
POH H54 CX6 CXG 109.470 3.000
POH NXW C94 H44 109.470 3.000
POH NXW C94 H491 109.470 3.000
POH NXW C94 C84 105.000 3.000
POH H44 C94 H491 107.900 3.000
POH H44 C94 C84 109.470 3.000
POH H491 C94 C84 109.470 3.000
POH C94 C84 H34 109.470 3.000
POH C94 C84 H481 109.470 3.000
POH C94 C84 C74 111.000 3.000
POH H34 C84 H481 107.900 3.000
POH H34 C84 C74 109.470 3.000
POH H481 C84 C74 109.470 3.000
POH C84 C74 H474 108.340 3.000
POH C84 C74 CXG 109.470 3.000
POH C84 C74 CHA 109.470 3.000
POH H474 C74 CXG 108.340 3.000
POH H474 C74 CHA 108.810 3.000
POH CXG C74 CHA 109.470 3.000
POH C74 CXG H3 109.470 3.000
POH C74 CXG H64 109.470 3.000
POH C74 CXG CX6 111.000 3.000
POH H3 CXG H64 107.900 3.000
POH H3 CXG CX6 109.470 3.000
POH H64 CXG CX6 109.470 3.000
POH C74 CHA C1A 120.000 3.000
POH C74 CHA C4D 120.000 3.000
POH C1A CHA C4D 120.000 3.000
POH CHA C1A NA 126.000 3.000
POH CHA C1A C2A 126.000 3.000
POH NA C1A C2A 108.000 3.000
POH C1A NA H71 126.000 3.000
POH C1A NA C4A 108.000 3.000
POH H71 NA C4A 126.000 3.000
POH C1A C2A H11 126.000 3.000
POH C1A C2A C3A 108.000 3.000
POH H11 C2A C3A 126.000 3.000
POH CHA C4D ND 126.000 3.000
POH CHA C4D C3D 126.000 3.000
POH ND C4D C3D 108.000 3.000
POH C4D ND C1D 108.000 3.000
POH C4D C3D H24 126.000 3.000
POH C4D C3D C2D 108.000 3.000
POH H24 C3D C2D 126.000 3.000
POH C3D C2D H14 126.000 3.000
POH C3D C2D C1D 108.000 3.000
POH H14 C2D C1D 126.000 3.000
POH C2D C1D CHD 126.000 3.000
POH C2D C1D ND 108.000 3.000
POH CHD C1D ND 126.000 3.000
POH C1D CHD C73 120.000 3.000
POH C1D CHD C4C 120.000 3.000
POH C73 CHD C4C 120.000 3.000
POH CHD C73 H373 108.810 3.000
POH CHD C73 CXF 109.470 3.000
POH CHD C73 C83 109.470 3.000
POH H373 C73 CXF 108.340 3.000
POH H373 C73 C83 108.340 3.000
POH CXF C73 C83 109.470 3.000
POH C73 CXF H2 109.470 3.000
POH C73 CXF H63 109.470 3.000
POH C73 CXF CX5 111.000 3.000
POH H2 CXF H63 107.900 3.000
POH H2 CXF CX5 109.470 3.000
POH H63 CXF CX5 109.470 3.000
POH C73 C83 H33 109.470 3.000
POH C73 C83 H381 109.470 3.000
POH C73 C83 C93 111.000 3.000
POH H33 C83 H381 107.900 3.000
POH H33 C83 C93 109.470 3.000
POH H381 C83 C93 109.470 3.000
POH C83 C93 H43 109.470 3.000
POH C83 C93 H391 109.470 3.000
POH C83 C93 NXV 105.000 3.000
POH H43 C93 H391 107.900 3.000
POH H43 C93 NXV 109.470 3.000
POH H391 C93 NXV 109.470 3.000
POH C93 NXV CXP 120.000 3.000
POH C93 NXV CX5 120.000 3.000
POH CXP NXV CX5 120.000 3.000
POH NXV CXP H833 109.470 3.000
POH NXV CXP H823 109.470 3.000
POH NXV CXP H813 109.470 3.000
POH H833 CXP H823 109.470 3.000
POH H833 CXP H813 109.470 3.000
POH H823 CXP H813 109.470 3.000
POH NXV CX5 H311 109.470 3.000
POH NXV CX5 H53 109.470 3.000
POH NXV CX5 CXF 105.000 3.000
POH H311 CX5 H53 107.900 3.000
POH H311 CX5 CXF 109.470 3.000
POH H53 CX5 CXF 109.470 3.000
POH CHD C4C NC 126.000 3.000
POH CHD C4C C3C 126.000 3.000
POH NC C4C C3C 108.000 3.000
POH C4C NC H73 126.000 3.000
POH C4C NC C1C 108.000 3.000
POH H73 NC C1C 126.000 3.000
POH C4C C3C H23 126.000 3.000
POH C4C C3C C2C 108.000 3.000
POH H23 C3C C2C 126.000 3.000
POH C3C C2C H13 126.000 3.000
POH C3C C2C C1C 108.000 3.000
POH H13 C2C C1C 126.000 3.000
POH C2C C1C CHC 126.000 3.000
POH C2C C1C NC 108.000 3.000
POH CHC C1C NC 126.000 3.000
POH C1C CHC C72 120.000 3.000
POH C1C CHC C4B 120.000 3.000
POH C72 CHC C4B 120.000 3.000
POH CHC C72 H272 108.810 3.000
POH CHC C72 CXE 109.470 3.000
POH CHC C72 C82 109.470 3.000
POH H272 C72 CXE 108.340 3.000
POH H272 C72 C82 108.340 3.000
POH CXE C72 C82 109.470 3.000
POH C72 CXE H1 109.470 3.000
POH C72 CXE H62 109.470 3.000
POH C72 CXE CX4 111.000 3.000
POH H1 CXE H62 107.900 3.000
POH H1 CXE CX4 109.470 3.000
POH H62 CXE CX4 109.470 3.000
POH C72 C82 H32 109.470 3.000
POH C72 C82 H281 109.470 3.000
POH C72 C82 C92 111.000 3.000
POH H32 C82 H281 107.900 3.000
POH H32 C82 C92 109.470 3.000
POH H281 C82 C92 109.470 3.000
POH C82 C92 H42 109.470 3.000
POH C82 C92 H291 109.470 3.000
POH C82 C92 NXU 105.000 3.000
POH H42 C92 H291 107.900 3.000
POH H42 C92 NXU 109.470 3.000
POH H291 C92 NXU 109.470 3.000
POH C92 NXU CXO 120.000 3.000
POH C92 NXU CX4 120.000 3.000
POH CXO NXU CX4 120.000 3.000
POH NXU CXO H832 109.470 3.000
POH NXU CXO H822 109.470 3.000
POH NXU CXO H812 109.470 3.000
POH H832 CXO H822 109.470 3.000
POH H832 CXO H812 109.470 3.000
POH H822 CXO H812 109.470 3.000
POH NXU CX4 H211 109.470 3.000
POH NXU CX4 H52 109.470 3.000
POH NXU CX4 CXE 105.000 3.000
POH H211 CX4 H52 107.900 3.000
POH H211 CX4 CXE 109.470 3.000
POH H52 CX4 CXE 109.470 3.000
POH CHC C4B NB 126.000 3.000
POH CHC C4B C3B 126.000 3.000
POH NB C4B C3B 108.000 3.000
POH C4B NB C1B 108.000 3.000
POH C4B C3B H22 126.000 3.000
POH C4B C3B C2B 108.000 3.000
POH H22 C3B C2B 126.000 3.000
POH C3B C2B H12 126.000 3.000
POH C3B C2B C1B 108.000 3.000
POH H12 C2B C1B 126.000 3.000
POH C2B C1B CHB 126.000 3.000
POH C2B C1B NB 108.000 3.000
POH CHB C1B NB 126.000 3.000
POH C1B CHB C4A 120.000 3.000
POH C1B CHB C71 120.000 3.000
POH C4A CHB C71 120.000 3.000
POH CHB C4A C3A 126.000 3.000
POH CHB C4A NA 126.000 3.000
POH C3A C4A NA 108.000 3.000
POH C4A C3A H21 126.000 3.000
POH C4A C3A C2A 108.000 3.000
POH H21 C3A C2A 126.000 3.000
POH CHB C71 CXD 120.000 3.000
POH CHB C71 C81 120.000 3.000
POH CXD C71 C81 120.000 3.000
POH C71 CXD H0 109.470 3.000
POH C71 CXD H61 109.470 3.000
POH C71 CXD CX3 109.470 3.000
POH H0 CXD H61 107.900 3.000
POH H0 CXD CX3 109.470 3.000
POH H61 CXD CX3 109.470 3.000
POH C71 C81 H31 120.000 3.000
POH C71 C81 C91 120.500 3.000
POH H31 C81 C91 120.000 3.000
POH C81 C91 H41 109.470 3.000
POH C81 C91 H192 109.470 3.000
POH C81 C91 NXT 109.500 3.000
POH H41 C91 H192 107.900 3.000
POH H41 C91 NXT 109.470 3.000
POH H192 C91 NXT 109.470 3.000
POH C91 NXT CXN 120.000 3.000
POH C91 NXT CX3 120.000 3.000
POH CXN NXT CX3 120.000 3.000
POH NXT CXN H831 109.470 3.000
POH NXT CXN H821 109.470 3.000
POH NXT CXN H811 109.470 3.000
POH H831 CXN H821 109.470 3.000
POH H831 CXN H811 109.470 3.000
POH H821 CXN H811 109.470 3.000
POH NXT CX3 H112 109.470 3.000
POH NXT CX3 H51 109.470 3.000
POH NXT CX3 CXD 105.000 3.000
POH H112 CX3 H51 107.900 3.000
POH H112 CX3 CXD 109.470 3.000
POH H51 CX3 CXD 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
POH var_1 H834 CXQ NXW C94 120.111 20.000 1
POH var_2 CXQ NXW CX6 CXG 180.000 20.000 1
POH var_3 NXW CX6 CXG C74 0.000 20.000 3
POH var_4 CXQ NXW C94 C84 180.000 20.000 1
POH var_5 NXW C94 C84 C74 0.000 20.000 3
POH var_6 C94 C84 C74 CHA 180.000 20.000 3
POH var_7 C84 C74 CXG CX6 0.000 20.000 3
POH var_8 C84 C74 CHA C4D 81.571 20.000 3
POH CONST_1 C74 CHA C1A C2A -0.186 0.000 0
POH CONST_2 CHA C1A NA C4A 180.000 0.000 0
POH CONST_3 CHA C1A C2A C3A 180.000 0.000 0
POH CONST_4 C1A C2A C3A C4A 0.000 0.000 0
POH var_9 C74 CHA C4D C3D 0.220 20.000 1
POH CONST_5 CHA C4D ND C1D 180.000 0.000 0
POH CONST_6 C4D ND C1D C2D 0.000 0.000 0
POH CONST_7 CHA C4D C3D C2D 180.000 0.000 0
POH CONST_8 C4D C3D C2D C1D 0.000 0.000 0
POH CONST_9 C3D C2D C1D CHD 180.000 0.000 0
POH var_10 C2D C1D CHD C4C -179.962 20.000 1
POH var_11 C1D CHD C73 C83 -96.909 20.000 3
POH var_12 CHD C73 CXF CX5 180.000 20.000 3
POH var_13 CHD C73 C83 C93 180.000 20.000 3
POH var_14 C73 C83 C93 NXV 0.000 20.000 3
POH var_15 C83 C93 NXV CX5 0.000 20.000 1
POH var_16 C93 NXV CXP H813 -0.270 20.000 1
POH var_17 C93 NXV CX5 CXF 0.000 20.000 1
POH var_18 NXV CX5 CXF C73 0.000 20.000 3
POH var_19 C1D CHD C4C C3C 179.910 20.000 1
POH CONST_10 CHD C4C NC C1C 180.000 0.000 0
POH CONST_11 C4C NC C1C C2C 0.000 0.000 0
POH CONST_12 CHD C4C C3C C2C 180.000 0.000 0
POH CONST_13 C4C C3C C2C C1C 0.000 0.000 0
POH CONST_14 C3C C2C C1C CHC 180.000 0.000 0
POH var_20 C2C C1C CHC C4B 179.983 20.000 1
POH var_21 C1C CHC C72 C82 -113.126 20.000 3
POH var_22 CHC C72 CXE CX4 180.000 20.000 3
POH var_23 CHC C72 C82 C92 180.000 20.000 3
POH var_24 C72 C82 C92 NXU 0.000 20.000 3
POH var_25 C82 C92 NXU CX4 0.000 20.000 1
POH var_26 C92 NXU CXO H812 -0.371 20.000 1
POH var_27 C92 NXU CX4 CXE 0.000 20.000 1
POH var_28 NXU CX4 CXE C72 0.000 20.000 3
POH CONST_15 C1C CHC C4B C3B -179.885 0.000 0
POH CONST_16 CHC C4B NB C1B 180.000 0.000 0
POH CONST_17 C4B NB C1B C2B 0.000 0.000 0
POH CONST_18 CHC C4B C3B C2B 180.000 0.000 0
POH CONST_19 C4B C3B C2B C1B 0.000 0.000 0
POH CONST_20 C3B C2B C1B CHB 180.000 0.000 0
POH var_29 C2B C1B CHB C71 0.192 20.000 1
POH CONST_21 C1B CHB C4A C3A -179.999 0.000 0
POH CONST_22 CHB C4A NA C1A 180.000 0.000 0
POH CONST_23 CHB C4A C3A C2A 180.000 0.000 0
POH var_30 C1B CHB C71 C81 -105.318 20.000 1
POH var_31 CHB C71 CXD CX3 180.000 20.000 3
POH var_32 CHB C71 C81 C91 180.000 20.000 1
POH var_33 C71 C81 C91 NXT 0.000 20.000 1
POH var_34 C81 C91 NXT CX3 0.000 20.000 1
POH var_35 C91 NXT CXN H811 -0.342 20.000 1
POH var_36 C91 NXT CX3 CXD 0.000 20.000 1
POH var_37 NXT CX3 CXD C71 0.000 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
POH chir_01 C72 C82 CXE CHC positiv
POH chir_02 C73 C83 CXF CHD negativ
POH chir_03 C74 C84 CXG CHA 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
POH plan-1 C2A 0.020
POH plan-1 C3A 0.020
POH plan-1 C1A 0.020
POH plan-1 H11 0.020
POH plan-1 C4A 0.020
POH plan-1 NA 0.020
POH plan-1 H21 0.020
POH plan-1 CHB 0.020
POH plan-1 CHA 0.020
POH plan-1 H71 0.020
POH plan-1 C71 0.020
POH plan-1 C1B 0.020
POH plan-1 C74 0.020
POH plan-1 C4D 0.020
POH plan-2 C71 0.020
POH plan-2 C81 0.020
POH plan-2 CXD 0.020
POH plan-2 CHB 0.020
POH plan-2 H31 0.020
POH plan-3 C81 0.020
POH plan-3 C71 0.020
POH plan-3 C91 0.020
POH plan-3 H31 0.020
POH plan-4 NXT 0.020
POH plan-4 CX3 0.020
POH plan-4 C91 0.020
POH plan-4 CXN 0.020
POH plan-5 NB 0.020
POH plan-5 C1B 0.020
POH plan-5 C4B 0.020
POH plan-5 C2B 0.020
POH plan-5 C3B 0.020
POH plan-5 CHB 0.020
POH plan-5 H12 0.020
POH plan-5 H22 0.020
POH plan-5 CHC 0.020
POH plan-5 C72 0.020
POH plan-5 C1C 0.020
POH plan-6 NC 0.020
POH plan-6 C1C 0.020
POH plan-6 C4C 0.020
POH plan-6 H73 0.020
POH plan-6 C2C 0.020
POH plan-6 C3C 0.020
POH plan-6 CHC 0.020
POH plan-6 H13 0.020
POH plan-6 H23 0.020
POH plan-6 CHD 0.020
POH plan-7 ND 0.020
POH plan-7 C1D 0.020
POH plan-7 C4D 0.020
POH plan-7 C2D 0.020
POH plan-7 C3D 0.020
POH plan-7 CHD 0.020
POH plan-7 H14 0.020
POH plan-7 H24 0.020
POH plan-7 CHA 0.020
POH plan-8 NXU 0.020
POH plan-8 CX4 0.020
POH plan-8 C92 0.020
POH plan-8 CXO 0.020
POH plan-9 NXV 0.020
POH plan-9 CX5 0.020
POH plan-9 C93 0.020
POH plan-9 CXP 0.020
POH plan-10 CHD 0.020
POH plan-10 C73 0.020
POH plan-10 C4C 0.020
POH plan-10 C1D 0.020
POH plan-11 NXW 0.020
POH plan-11 CX6 0.020
POH plan-11 C94 0.020
POH plan-11 CXQ 0.020
# ------------------------------------------------------
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