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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
072 072 '(+/-)(2S,5S)-3-(4-(4-CARBOXYPHENYL)B' non-polymer 89 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_072
#
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
072 O3N O OC -0.500 0.000 0.000 0.000
072 C3L C C 0.000 -0.688 0.611 0.848
072 O3M O OC -0.500 -0.130 1.178 1.814
072 C3K C CR6 0.000 -2.157 0.664 0.709
072 C3I C CR16 0.000 -2.783 0.032 -0.368
072 H3I H H 0.000 -2.191 -0.498 -1.105
072 C3G C CR16 0.000 -4.155 0.085 -0.492
072 H3G H H 0.000 -4.641 -0.404 -1.327
072 C3J C CR16 0.000 -2.927 1.345 1.654
072 H3J H H 0.000 -2.449 1.833 2.494
072 C3H C CR16 0.000 -4.299 1.395 1.515
072 H3H H H 0.000 -4.897 1.930 2.242
072 C3F C CR6 0.000 -4.913 0.762 0.448
072 C3E C CH2 0.000 -6.412 0.816 0.307
072 H3E1 H H 0.000 -6.679 0.777 -0.751
072 H3E2 H H 0.000 -6.785 1.745 0.741
072 C3D C CH2 0.000 -7.035 -0.376 1.036
072 H3D1 H H 0.000 -6.767 -0.336 2.093
072 H3D2 H H 0.000 -6.660 -1.305 0.601
072 C3C C CH2 0.000 -8.558 -0.322 0.891
072 H3C1 H H 0.000 -8.825 -0.361 -0.167
072 H3C2 H H 0.000 -8.932 0.607 1.326
072 C3B C CH2 0.000 -9.182 -1.514 1.619
072 H3B1 H H 0.000 -8.913 -1.475 2.677
072 H3B2 H H 0.000 -8.807 -2.442 1.184
072 N3A N N 0.000 -10.639 -1.462 1.481
072 C2A C CH1 0.000 -11.458 -0.745 2.477
072 H2A H H 0.000 -11.403 0.342 2.324
072 C2B C CH2 0.000 -11.045 -1.120 3.901
072 H2B1 H H 0.000 -10.014 -0.805 4.075
072 H2B2 H H 0.000 -11.120 -2.202 4.028
072 C2C C CH2 0.000 -11.968 -0.422 4.901
072 H2C1 H H 0.000 -12.999 -0.738 4.724
072 H2C2 H H 0.000 -11.893 0.659 4.771
072 C2D C CH2 0.000 -11.556 -0.797 6.326
072 H2D1 H H 0.000 -10.525 -0.482 6.500
072 H2D2 H H 0.000 -11.632 -1.879 6.453
072 C2E C CH2 0.000 -12.479 -0.099 7.326
072 H2E1 H H 0.000 -13.510 -0.414 7.149
072 H2E2 H H 0.000 -12.403 0.983 7.196
072 C2F C CH2 0.000 -12.067 -0.473 8.750
072 H2F1 H H 0.000 -11.036 -0.157 8.923
072 H2F2 H H 0.000 -12.141 -1.555 8.876
072 C2G C CH2 0.000 -12.990 0.223 9.750
072 H2G1 H H 0.000 -14.020 -0.093 9.573
072 H2G2 H H 0.000 -12.915 1.305 9.620
072 C2H C CH3 0.000 -12.578 -0.150 11.174
072 H2H3 H H 0.000 -12.650 -1.200 11.303
072 H2H2 H H 0.000 -11.578 0.156 11.348
072 H2H1 H H 0.000 -13.217 0.332 11.869
072 S1B S S2 0.000 -13.144 -1.385 2.087
072 C1A C C 0.000 -11.238 -2.060 0.460
072 O1A O O 0.000 -10.600 -2.655 -0.382
072 C1B C CH1 0.000 -12.753 -1.971 0.382
072 H1B H H 0.000 -13.199 -2.957 0.190
072 C1C C CH2 0.000 -13.196 -0.951 -0.668
072 H1C1 H H 0.000 -12.928 -1.314 -1.663
072 H1C2 H H 0.000 -12.697 0.002 -0.483
072 C1D C C 0.000 -14.688 -0.761 -0.587
072 O1D O O 0.000 -15.348 -1.451 0.161
072 N4A N N 0.000 -15.291 0.175 -1.346
072 C5B C CH2 0.000 -14.516 0.925 -2.337
072 H5B1 H H 0.000 -13.463 0.932 -2.045
072 H5B2 H H 0.000 -14.886 1.952 -2.386
072 C5C C CR6 0.000 -14.661 0.271 -3.687
072 C5E C CR16 0.000 -13.706 -0.626 -4.126
072 H5E H H 0.000 -12.852 -0.857 -3.501
072 C5G C CR16 0.000 -13.841 -1.229 -5.362
072 H5G H H 0.000 -13.098 -1.939 -5.703
072 C5H C CR16 0.000 -14.926 -0.927 -6.164
072 H5H H H 0.000 -15.030 -1.397 -7.134
072 C5F C CR16 0.000 -15.877 -0.024 -5.728
072 H5F H H 0.000 -16.727 0.214 -6.357
072 C5D C CR16 0.000 -15.744 0.575 -4.489
072 H5D H H 0.000 -16.490 1.282 -4.147
072 C4B C CH2 0.000 -16.722 0.444 -1.179
072 H4B1 H H 0.000 -17.227 -0.468 -0.855
072 H4B2 H H 0.000 -17.143 0.773 -2.131
072 C4C C CR6 0.000 -16.913 1.522 -0.143
072 C4D C CR16 0.000 -17.063 1.181 1.187
072 H4D H H 0.000 -17.046 0.140 1.485
072 C4F C CR16 0.000 -17.234 2.169 2.139
072 H4F H H 0.000 -17.344 1.902 3.183
072 C4H C CR16 0.000 -17.264 3.497 1.758
072 H4H H H 0.000 -17.401 4.271 2.503
072 C4G C CR16 0.000 -17.119 3.838 0.426
072 H4G H H 0.000 -17.143 4.879 0.127
072 C4E C CR16 0.000 -16.943 2.849 -0.524
072 H4E H H 0.000 -16.829 3.115 -1.567
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
072 O3N n/a C3L START
072 C3L O3N C3K .
072 O3M C3L . .
072 C3K C3L C3J .
072 C3I C3K C3G .
072 H3I C3I . .
072 C3G C3I H3G .
072 H3G C3G . .
072 C3J C3K C3H .
072 H3J C3J . .
072 C3H C3J C3F .
072 H3H C3H . .
072 C3F C3H C3E .
072 C3E C3F C3D .
072 H3E1 C3E . .
072 H3E2 C3E . .
072 C3D C3E C3C .
072 H3D1 C3D . .
072 H3D2 C3D . .
072 C3C C3D C3B .
072 H3C1 C3C . .
072 H3C2 C3C . .
072 C3B C3C N3A .
072 H3B1 C3B . .
072 H3B2 C3B . .
072 N3A C3B C1A .
072 C2A N3A S1B .
072 H2A C2A . .
072 C2B C2A C2C .
072 H2B1 C2B . .
072 H2B2 C2B . .
072 C2C C2B C2D .
072 H2C1 C2C . .
072 H2C2 C2C . .
072 C2D C2C C2E .
072 H2D1 C2D . .
072 H2D2 C2D . .
072 C2E C2D C2F .
072 H2E1 C2E . .
072 H2E2 C2E . .
072 C2F C2E C2G .
072 H2F1 C2F . .
072 H2F2 C2F . .
072 C2G C2F C2H .
072 H2G1 C2G . .
072 H2G2 C2G . .
072 C2H C2G H2H1 .
072 H2H3 C2H . .
072 H2H2 C2H . .
072 H2H1 C2H . .
072 S1B C2A . .
072 C1A N3A C1B .
072 O1A C1A . .
072 C1B C1A C1C .
072 H1B C1B . .
072 C1C C1B C1D .
072 H1C1 C1C . .
072 H1C2 C1C . .
072 C1D C1C N4A .
072 O1D C1D . .
072 N4A C1D C4B .
072 C5B N4A C5C .
072 H5B1 C5B . .
072 H5B2 C5B . .
072 C5C C5B C5E .
072 C5E C5C C5G .
072 H5E C5E . .
072 C5G C5E C5H .
072 H5G C5G . .
072 C5H C5G C5F .
072 H5H C5H . .
072 C5F C5H C5D .
072 H5F C5F . .
072 C5D C5F H5D .
072 H5D C5D . .
072 C4B N4A C4C .
072 H4B1 C4B . .
072 H4B2 C4B . .
072 C4C C4B C4D .
072 C4D C4C C4F .
072 H4D C4D . .
072 C4F C4D C4H .
072 H4F C4F . .
072 C4H C4F C4G .
072 H4H C4H . .
072 C4G C4H C4E .
072 H4G C4G . .
072 C4E C4G H4E .
072 H4E C4E . END
072 S1B C1B . ADD
072 C3F C3G . ADD
072 C4C C4E . ADD
072 C5C C5D . 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
072 S1B C1B single 1.765 0.020
072 S1B C2A single 1.765 0.020
072 C1B C1A single 1.500 0.020
072 O1A C1A double 1.220 0.020
072 C1A N3A single 1.330 0.020
072 C1C C1B single 1.524 0.020
072 H1B C1B single 1.099 0.020
072 C1D C1C single 1.510 0.020
072 H1C1 C1C single 1.092 0.020
072 H1C2 C1C single 1.092 0.020
072 O1D C1D double 1.220 0.020
072 N4A C1D single 1.330 0.020
072 C2B C2A single 1.524 0.020
072 C2A N3A single 1.455 0.020
072 H2A C2A single 1.099 0.020
072 C2C C2B single 1.524 0.020
072 H2B1 C2B single 1.092 0.020
072 H2B2 C2B single 1.092 0.020
072 C2D C2C single 1.524 0.020
072 H2C1 C2C single 1.092 0.020
072 H2C2 C2C single 1.092 0.020
072 C2E C2D single 1.524 0.020
072 H2D1 C2D single 1.092 0.020
072 H2D2 C2D single 1.092 0.020
072 C2F C2E single 1.524 0.020
072 H2E1 C2E single 1.092 0.020
072 H2E2 C2E single 1.092 0.020
072 C2G C2F single 1.524 0.020
072 H2F1 C2F single 1.092 0.020
072 H2F2 C2F single 1.092 0.020
072 C2H C2G single 1.513 0.020
072 H2G1 C2G single 1.092 0.020
072 H2G2 C2G single 1.092 0.020
072 H2H1 C2H single 1.059 0.020
072 H2H2 C2H single 1.059 0.020
072 H2H3 C2H single 1.059 0.020
072 N3A C3B single 1.455 0.020
072 C3B C3C single 1.524 0.020
072 H3B1 C3B single 1.092 0.020
072 H3B2 C3B single 1.092 0.020
072 C3C C3D single 1.524 0.020
072 H3C1 C3C single 1.092 0.020
072 H3C2 C3C single 1.092 0.020
072 C3D C3E single 1.524 0.020
072 H3D1 C3D single 1.092 0.020
072 H3D2 C3D single 1.092 0.020
072 C3E C3F single 1.511 0.020
072 H3E1 C3E single 1.092 0.020
072 H3E2 C3E single 1.092 0.020
072 C3F C3G double 1.390 0.020
072 C3F C3H single 1.390 0.020
072 C3G C3I single 1.390 0.020
072 H3G C3G single 1.083 0.020
072 C3H C3J double 1.390 0.020
072 H3H C3H single 1.083 0.020
072 C3I C3K double 1.390 0.020
072 H3I C3I single 1.083 0.020
072 C3J C3K single 1.390 0.020
072 H3J C3J single 1.083 0.020
072 C3K C3L single 1.500 0.020
072 O3M C3L deloc 1.250 0.020
072 C3L O3N deloc 1.250 0.020
072 C4B N4A single 1.455 0.020
072 C5B N4A single 1.455 0.020
072 C4C C4B single 1.511 0.020
072 H4B1 C4B single 1.092 0.020
072 H4B2 C4B single 1.092 0.020
072 C4C C4E double 1.390 0.020
072 C4D C4C single 1.390 0.020
072 C4E C4G single 1.390 0.020
072 H4E C4E single 1.083 0.020
072 C4F C4D double 1.390 0.020
072 H4D C4D single 1.083 0.020
072 C4G C4H double 1.390 0.020
072 H4G C4G single 1.083 0.020
072 C4H C4F single 1.390 0.020
072 H4F C4F single 1.083 0.020
072 H4H C4H single 1.083 0.020
072 C5C C5B single 1.511 0.020
072 H5B1 C5B single 1.092 0.020
072 H5B2 C5B single 1.092 0.020
072 C5C C5D double 1.390 0.020
072 C5E C5C single 1.390 0.020
072 C5D C5F single 1.390 0.020
072 H5D C5D single 1.083 0.020
072 C5G C5E double 1.390 0.020
072 H5E C5E single 1.083 0.020
072 C5F C5H double 1.390 0.020
072 H5F C5F single 1.083 0.020
072 C5H C5G single 1.390 0.020
072 H5G C5G single 1.083 0.020
072 H5H C5H 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
072 O3N C3L O3M 123.000 3.000
072 O3N C3L C3K 120.000 3.000
072 O3M C3L C3K 120.000 3.000
072 C3L C3K C3I 120.000 3.000
072 C3L C3K C3J 120.000 3.000
072 C3I C3K C3J 120.000 3.000
072 C3K C3I H3I 120.000 3.000
072 C3K C3I C3G 120.000 3.000
072 H3I C3I C3G 120.000 3.000
072 C3I C3G H3G 120.000 3.000
072 C3I C3G C3F 120.000 3.000
072 H3G C3G C3F 120.000 3.000
072 C3K C3J H3J 120.000 3.000
072 C3K C3J C3H 120.000 3.000
072 H3J C3J C3H 120.000 3.000
072 C3J C3H H3H 120.000 3.000
072 C3J C3H C3F 120.000 3.000
072 H3H C3H C3F 120.000 3.000
072 C3H C3F C3E 120.000 3.000
072 C3H C3F C3G 120.000 3.000
072 C3E C3F C3G 120.000 3.000
072 C3F C3E H3E1 109.470 3.000
072 C3F C3E H3E2 109.470 3.000
072 C3F C3E C3D 109.470 3.000
072 H3E1 C3E H3E2 107.900 3.000
072 H3E1 C3E C3D 109.470 3.000
072 H3E2 C3E C3D 109.470 3.000
072 C3E C3D H3D1 109.470 3.000
072 C3E C3D H3D2 109.470 3.000
072 C3E C3D C3C 111.000 3.000
072 H3D1 C3D H3D2 107.900 3.000
072 H3D1 C3D C3C 109.470 3.000
072 H3D2 C3D C3C 109.470 3.000
072 C3D C3C H3C1 109.470 3.000
072 C3D C3C H3C2 109.470 3.000
072 C3D C3C C3B 111.000 3.000
072 H3C1 C3C H3C2 107.900 3.000
072 H3C1 C3C C3B 109.470 3.000
072 H3C2 C3C C3B 109.470 3.000
072 C3C C3B H3B1 109.470 3.000
072 C3C C3B H3B2 109.470 3.000
072 C3C C3B N3A 105.000 3.000
072 H3B1 C3B H3B2 107.900 3.000
072 H3B1 C3B N3A 109.470 3.000
072 H3B2 C3B N3A 109.470 3.000
072 C3B N3A C2A 112.000 3.000
072 C3B N3A C1A 127.000 3.000
072 C2A N3A C1A 121.000 3.000
072 N3A C2A H2A 109.470 3.000
072 N3A C2A C2B 105.000 3.000
072 N3A C2A S1B 109.500 3.000
072 H2A C2A C2B 108.340 3.000
072 H2A C2A S1B 109.500 3.000
072 C2B C2A S1B 109.500 3.000
072 C2A C2B H2B1 109.470 3.000
072 C2A C2B H2B2 109.470 3.000
072 C2A C2B C2C 111.000 3.000
072 H2B1 C2B H2B2 107.900 3.000
072 H2B1 C2B C2C 109.470 3.000
072 H2B2 C2B C2C 109.470 3.000
072 C2B C2C H2C1 109.470 3.000
072 C2B C2C H2C2 109.470 3.000
072 C2B C2C C2D 111.000 3.000
072 H2C1 C2C H2C2 107.900 3.000
072 H2C1 C2C C2D 109.470 3.000
072 H2C2 C2C C2D 109.470 3.000
072 C2C C2D H2D1 109.470 3.000
072 C2C C2D H2D2 109.470 3.000
072 C2C C2D C2E 111.000 3.000
072 H2D1 C2D H2D2 107.900 3.000
072 H2D1 C2D C2E 109.470 3.000
072 H2D2 C2D C2E 109.470 3.000
072 C2D C2E H2E1 109.470 3.000
072 C2D C2E H2E2 109.470 3.000
072 C2D C2E C2F 111.000 3.000
072 H2E1 C2E H2E2 107.900 3.000
072 H2E1 C2E C2F 109.470 3.000
072 H2E2 C2E C2F 109.470 3.000
072 C2E C2F H2F1 109.470 3.000
072 C2E C2F H2F2 109.470 3.000
072 C2E C2F C2G 111.000 3.000
072 H2F1 C2F H2F2 107.900 3.000
072 H2F1 C2F C2G 109.470 3.000
072 H2F2 C2F C2G 109.470 3.000
072 C2F C2G H2G1 109.470 3.000
072 C2F C2G H2G2 109.470 3.000
072 C2F C2G C2H 111.000 3.000
072 H2G1 C2G H2G2 107.900 3.000
072 H2G1 C2G C2H 109.470 3.000
072 H2G2 C2G C2H 109.470 3.000
072 C2G C2H H2H3 109.470 3.000
072 C2G C2H H2H2 109.470 3.000
072 C2G C2H H2H1 109.470 3.000
072 H2H3 C2H H2H2 109.470 3.000
072 H2H3 C2H H2H1 109.470 3.000
072 H2H2 C2H H2H1 109.470 3.000
072 C2A S1B C1B 96.450 3.000
072 N3A C1A O1A 123.000 3.000
072 N3A C1A C1B 116.500 3.000
072 O1A C1A C1B 120.500 3.000
072 C1A C1B H1B 108.810 3.000
072 C1A C1B C1C 109.470 3.000
072 C1A C1B S1B 109.500 3.000
072 H1B C1B C1C 108.340 3.000
072 H1B C1B S1B 109.500 3.000
072 C1C C1B S1B 109.500 3.000
072 C1B C1C H1C1 109.470 3.000
072 C1B C1C H1C2 109.470 3.000
072 C1B C1C C1D 109.470 3.000
072 H1C1 C1C H1C2 107.900 3.000
072 H1C1 C1C C1D 109.470 3.000
072 H1C2 C1C C1D 109.470 3.000
072 C1C C1D O1D 120.500 3.000
072 C1C C1D N4A 116.500 3.000
072 O1D C1D N4A 123.000 3.000
072 C1D N4A C5B 127.000 3.000
072 C1D N4A C4B 127.000 3.000
072 C5B N4A C4B 120.000 3.000
072 N4A C5B H5B1 109.470 3.000
072 N4A C5B H5B2 109.470 3.000
072 N4A C5B C5C 109.470 3.000
072 H5B1 C5B H5B2 107.900 3.000
072 H5B1 C5B C5C 109.470 3.000
072 H5B2 C5B C5C 109.470 3.000
072 C5B C5C C5E 120.000 3.000
072 C5B C5C C5D 120.000 3.000
072 C5E C5C C5D 120.000 3.000
072 C5C C5E H5E 120.000 3.000
072 C5C C5E C5G 120.000 3.000
072 H5E C5E C5G 120.000 3.000
072 C5E C5G H5G 120.000 3.000
072 C5E C5G C5H 120.000 3.000
072 H5G C5G C5H 120.000 3.000
072 C5G C5H H5H 120.000 3.000
072 C5G C5H C5F 120.000 3.000
072 H5H C5H C5F 120.000 3.000
072 C5H C5F H5F 120.000 3.000
072 C5H C5F C5D 120.000 3.000
072 H5F C5F C5D 120.000 3.000
072 C5F C5D H5D 120.000 3.000
072 C5F C5D C5C 120.000 3.000
072 H5D C5D C5C 120.000 3.000
072 N4A C4B H4B1 109.470 3.000
072 N4A C4B H4B2 109.470 3.000
072 N4A C4B C4C 109.470 3.000
072 H4B1 C4B H4B2 107.900 3.000
072 H4B1 C4B C4C 109.470 3.000
072 H4B2 C4B C4C 109.470 3.000
072 C4B C4C C4D 120.000 3.000
072 C4B C4C C4E 120.000 3.000
072 C4D C4C C4E 120.000 3.000
072 C4C C4D H4D 120.000 3.000
072 C4C C4D C4F 120.000 3.000
072 H4D C4D C4F 120.000 3.000
072 C4D C4F H4F 120.000 3.000
072 C4D C4F C4H 120.000 3.000
072 H4F C4F C4H 120.000 3.000
072 C4F C4H H4H 120.000 3.000
072 C4F C4H C4G 120.000 3.000
072 H4H C4H C4G 120.000 3.000
072 C4H C4G H4G 120.000 3.000
072 C4H C4G C4E 120.000 3.000
072 H4G C4G C4E 120.000 3.000
072 C4G C4E H4E 120.000 3.000
072 C4G C4E C4C 120.000 3.000
072 H4E C4E C4C 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
072 var_1 O3N C3L C3K C3J -179.998 20.000 1
072 CONST_1 C3L C3K C3I C3G 180.000 0.000 0
072 CONST_2 C3K C3I C3G C3F 0.000 0.000 0
072 CONST_3 C3L C3K C3J C3H 180.000 0.000 0
072 CONST_4 C3K C3J C3H C3F 0.000 0.000 0
072 CONST_5 C3J C3H C3F C3E 180.000 0.000 0
072 CONST_6 C3H C3F C3G C3I 0.000 0.000 0
072 var_2 C3H C3F C3E C3D -90.294 20.000 2
072 var_3 C3F C3E C3D C3C -179.968 20.000 3
072 var_4 C3E C3D C3C C3B 179.967 20.000 3
072 var_5 C3D C3C C3B N3A 179.977 20.000 3
072 var_6 C3C C3B N3A C1A 90.027 20.000 1
072 var_7 C3B N3A C2A S1B 180.000 20.000 3
072 var_8 N3A C2A C2B C2C -176.676 20.000 3
072 var_9 C2A C2B C2C C2D 179.997 20.000 3
072 var_10 C2B C2C C2D C2E 179.968 20.000 3
072 var_11 C2C C2D C2E C2F -179.997 20.000 3
072 var_12 C2D C2E C2F C2G -179.934 20.000 3
072 var_13 C2E C2F C2G C2H -179.968 20.000 3
072 var_14 C2F C2G C2H H2H1 179.976 20.000 3
072 var_15 N3A C2A S1B C1B -30.000 20.000 1
072 var_16 C2A S1B C1B C1A 30.000 20.000 1
072 CONST_7 C3B N3A C1A C1B 180.000 0.000 0
072 var_17 N3A C1A C1B C1C 90.000 20.000 3
072 var_18 C1A C1B C1C C1D -172.604 20.000 3
072 var_19 C1B C1C C1D N4A 174.537 20.000 3
072 CONST_8 C1C C1D N4A C4B 180.000 0.000 0
072 var_20 C1D N4A C5B C5C 95.581 20.000 1
072 var_21 N4A C5B C5C C5E -95.715 20.000 2
072 CONST_9 C5B C5C C5D C5F 180.000 0.000 0
072 CONST_10 C5B C5C C5E C5G 180.000 0.000 0
072 CONST_11 C5C C5E C5G C5H 0.000 0.000 0
072 CONST_12 C5E C5G C5H C5F 0.000 0.000 0
072 CONST_13 C5G C5H C5F C5D 0.000 0.000 0
072 CONST_14 C5H C5F C5D C5C 0.000 0.000 0
072 var_22 C1D N4A C4B C4C 90.010 20.000 1
072 var_23 N4A C4B C4C C4D -90.258 20.000 2
072 CONST_15 C4B C4C C4E C4G 180.000 0.000 0
072 CONST_16 C4B C4C C4D C4F 180.000 0.000 0
072 CONST_17 C4C C4D C4F C4H 0.000 0.000 0
072 CONST_18 C4D C4F C4H C4G 0.000 0.000 0
072 CONST_19 C4F C4H C4G C4E 0.000 0.000 0
072 CONST_20 C4H C4G C4E C4C 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
072 chir_01 C1B S1B C1A C1C positiv
072 chir_02 C2A S1B C2B N3A 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
072 plan-1 C1A 0.020
072 plan-1 C1B 0.020
072 plan-1 O1A 0.020
072 plan-1 N3A 0.020
072 plan-2 C1D 0.020
072 plan-2 C1C 0.020
072 plan-2 O1D 0.020
072 plan-2 N4A 0.020
072 plan-3 N3A 0.020
072 plan-3 C1A 0.020
072 plan-3 C2A 0.020
072 plan-3 C3B 0.020
072 plan-4 C3F 0.020
072 plan-4 C3E 0.020
072 plan-4 C3G 0.020
072 plan-4 C3H 0.020
072 plan-4 C3I 0.020
072 plan-4 C3J 0.020
072 plan-4 C3K 0.020
072 plan-4 H3G 0.020
072 plan-4 H3H 0.020
072 plan-4 H3I 0.020
072 plan-4 H3J 0.020
072 plan-4 C3L 0.020
072 plan-5 C3L 0.020
072 plan-5 C3K 0.020
072 plan-5 O3M 0.020
072 plan-5 O3N 0.020
072 plan-6 N4A 0.020
072 plan-6 C1D 0.020
072 plan-6 C4B 0.020
072 plan-6 C5B 0.020
072 plan-7 C4C 0.020
072 plan-7 C4B 0.020
072 plan-7 C4E 0.020
072 plan-7 C4D 0.020
072 plan-7 C4G 0.020
072 plan-7 C4F 0.020
072 plan-7 C4H 0.020
072 plan-7 H4E 0.020
072 plan-7 H4D 0.020
072 plan-7 H4G 0.020
072 plan-7 H4F 0.020
072 plan-7 H4H 0.020
072 plan-8 C5C 0.020
072 plan-8 C5B 0.020
072 plan-8 C5D 0.020
072 plan-8 C5E 0.020
072 plan-8 C5F 0.020
072 plan-8 C5G 0.020
072 plan-8 C5H 0.020
072 plan-8 H5D 0.020
072 plan-8 H5E 0.020
072 plan-8 H5F 0.020
072 plan-8 H5G 0.020
072 plan-8 H5H 0.020
# ------------------------------------------------------
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