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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
MIM MIM '[CYCLOHEXYLETHYL]-[[[[4-[2-METHYL-1-' non-polymer 95 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MIM
#
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
MIM OK O O 0.000 0.000 0.000 0.000
MIM CK C C 0.000 -0.313 -0.632 -0.986
MIM NY N NH1 0.000 0.635 -1.038 -1.854
MIM HNY H H 0.000 0.375 -1.566 -2.674
MIM CAY C CH2 0.000 2.042 -0.714 -1.608
MIM HAY1 H H 0.000 2.353 -1.148 -0.655
MIM HAY2 H H 0.000 2.163 0.370 -1.570
MIM CBY C CH2 0.000 2.902 -1.286 -2.736
MIM HBY1 H H 0.000 2.590 -0.851 -3.687
MIM HBY2 H H 0.000 2.777 -2.370 -2.774
MIM CGY C CH1 0.000 4.373 -0.949 -2.478
MIM HGY H H 0.000 4.686 -1.386 -1.519
MIM CDY C CH2 0.000 4.544 0.570 -2.426
MIM HDY1 H H 0.000 3.929 0.978 -1.621
MIM HDY2 H H 0.000 4.232 1.004 -3.378
MIM CEY C CH2 0.000 6.014 0.908 -2.167
MIM HEY1 H H 0.000 6.324 0.474 -1.215
MIM HEY2 H H 0.000 6.136 1.993 -2.129
MIM CZY C CH2 0.000 6.875 0.336 -3.296
MIM HZY1 H H 0.000 7.924 0.578 -3.112
MIM HZY2 H H 0.000 6.564 0.770 -4.248
MIM CHY C CH2 0.000 6.703 -1.184 -3.346
MIM HHY1 H H 0.000 7.015 -1.617 -2.394
MIM HHY2 H H 0.000 7.318 -1.593 -4.150
MIM CKY C CH2 0.000 5.233 -1.521 -3.605
MIM HKY2 H H 0.000 5.111 -2.605 -3.643
MIM HKY1 H H 0.000 4.924 -1.086 -4.557
MIM CAK C CH1 0.000 -1.761 -0.965 -1.240
MIM HAK H H 0.000 -1.884 -2.056 -1.277
MIM CBK C CH2 0.000 -2.197 -0.357 -2.574
MIM HBK1 H H 0.000 -1.582 -0.767 -3.378
MIM HBK2 H H 0.000 -2.071 0.727 -2.538
MIM CGK C CH2 0.000 -3.667 -0.694 -2.832
MIM HGK1 H H 0.000 -4.280 -0.285 -2.027
MIM HGK2 H H 0.000 -3.790 -1.779 -2.867
MIM CDK C CH2 0.000 -4.103 -0.087 -4.167
MIM HDK1 H H 0.000 -3.488 -0.496 -4.971
MIM HDK2 H H 0.000 -3.978 0.998 -4.130
MIM CEK C CH2 0.000 -5.573 -0.424 -4.425
MIM HEK1 H H 0.000 -6.187 -0.016 -3.619
MIM HEK2 H H 0.000 -5.696 -1.509 -4.460
MIM NZK N NH2 0.000 -5.992 0.159 -5.706
MIM HNZ2 H H 0.000 -5.334 0.690 -6.265
MIM HNZ1 H H 0.000 -6.941 0.035 -6.039
MIM NK N NH1 0.000 -2.585 -0.416 -0.161
MIM HNK H H 0.000 -2.295 0.424 0.319
MIM CS C C 0.000 -3.730 -1.032 0.191
MIM OS O O 0.000 -4.080 -2.040 -0.385
MIM CAS C CH1 0.000 -4.579 -0.468 1.302
MIM HAS H H 0.000 -4.895 0.551 1.040
MIM CBS C CH2 0.000 -3.766 -0.434 2.597
MIM HBS1 H H 0.000 -4.381 -0.024 3.401
MIM HBS2 H H 0.000 -2.885 0.197 2.456
MIM OGS O OH1 0.000 -3.354 -1.759 2.938
MIM HOGS H H 0.000 -2.841 -1.735 3.757
MIM NS N NH1 0.000 -5.761 -1.312 1.491
MIM HNS H H 0.000 -5.713 -2.300 1.289
MIM CB C C 0.000 -6.912 -0.770 1.934
MIM OB O O 0.000 -6.969 0.416 2.176
MIM CAB C CH2 0.000 -8.128 -1.638 2.128
MIM HAB1 H H 0.000 -7.905 -2.419 2.857
MIM HAB2 H H 0.000 -8.402 -2.099 1.176
MIM C0B C CR6 0.000 -9.273 -0.794 2.626
MIM C1B C CR16 0.000 -10.131 -0.193 1.726
MIM H1B H H 0.000 -9.980 -0.327 0.662
MIM C2B C CR16 0.000 -11.182 0.580 2.183
MIM H2B H H 0.000 -11.855 1.051 1.478
MIM C5B C CR16 0.000 -9.464 -0.623 3.984
MIM H5B H H 0.000 -8.793 -1.096 4.690
MIM C4B C CR16 0.000 -10.513 0.154 4.441
MIM H4B H H 0.000 -10.659 0.294 5.505
MIM C3B C CR6 0.000 -11.374 0.750 3.541
MIM C6B C CH2 0.000 -12.519 1.593 4.039
MIM H6B1 H H 0.000 -12.740 2.374 3.308
MIM H6B2 H H 0.000 -12.244 2.054 4.990
MIM C7B C CH2 0.000 -13.754 0.713 4.236
MIM H7B1 H H 0.000 -13.530 -0.068 4.965
MIM H7B2 H H 0.000 -14.027 0.253 3.283
MIM C8B C CH2 0.000 -14.917 1.568 4.742
MIM H8B1 H H 0.000 -15.139 2.349 4.012
MIM H8B2 H H 0.000 -14.642 2.028 5.694
MIM C9B C CH2 0.000 -16.152 0.686 4.939
MIM H9B1 H H 0.000 -15.928 -0.095 5.668
MIM H9B2 H H 0.000 -16.424 0.226 3.987
MIM NAB N NR5 0.000 -17.265 1.504 5.424
MIM CBB C CR5 0.000 -17.577 1.749 6.714
MIM CIB C CH3 0.000 -16.830 1.226 7.913
MIM HIB3 H H 0.000 -17.243 0.296 8.209
MIM HIB2 H H 0.000 -15.809 1.095 7.663
MIM HIB1 H H 0.000 -16.912 1.918 8.710
MIM CEB C CR15 0.000 -18.189 2.158 4.653
MIM HEB H H 0.000 -18.236 2.168 3.571
MIM CDB C CR15 0.000 -19.028 2.787 5.499
MIM HDB H H 0.000 -19.874 3.401 5.217
MIM NGB N NRD5 0.000 -18.631 2.519 6.751
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
MIM OK n/a CK START
MIM CK OK CAK .
MIM NY CK CAY .
MIM HNY NY . .
MIM CAY NY CBY .
MIM HAY1 CAY . .
MIM HAY2 CAY . .
MIM CBY CAY CGY .
MIM HBY1 CBY . .
MIM HBY2 CBY . .
MIM CGY CBY CDY .
MIM HGY CGY . .
MIM CDY CGY CEY .
MIM HDY1 CDY . .
MIM HDY2 CDY . .
MIM CEY CDY CZY .
MIM HEY1 CEY . .
MIM HEY2 CEY . .
MIM CZY CEY CHY .
MIM HZY1 CZY . .
MIM HZY2 CZY . .
MIM CHY CZY CKY .
MIM HHY1 CHY . .
MIM HHY2 CHY . .
MIM CKY CHY HKY1 .
MIM HKY2 CKY . .
MIM HKY1 CKY . .
MIM CAK CK NK .
MIM HAK CAK . .
MIM CBK CAK CGK .
MIM HBK1 CBK . .
MIM HBK2 CBK . .
MIM CGK CBK CDK .
MIM HGK1 CGK . .
MIM HGK2 CGK . .
MIM CDK CGK CEK .
MIM HDK1 CDK . .
MIM HDK2 CDK . .
MIM CEK CDK NZK .
MIM HEK1 CEK . .
MIM HEK2 CEK . .
MIM NZK CEK HNZ1 .
MIM HNZ2 NZK . .
MIM HNZ1 NZK . .
MIM NK CAK CS .
MIM HNK NK . .
MIM CS NK CAS .
MIM OS CS . .
MIM CAS CS NS .
MIM HAS CAS . .
MIM CBS CAS OGS .
MIM HBS1 CBS . .
MIM HBS2 CBS . .
MIM OGS CBS HOGS .
MIM HOGS OGS . .
MIM NS CAS CB .
MIM HNS NS . .
MIM CB NS CAB .
MIM OB CB . .
MIM CAB CB C0B .
MIM HAB1 CAB . .
MIM HAB2 CAB . .
MIM C0B CAB C5B .
MIM C1B C0B C2B .
MIM H1B C1B . .
MIM C2B C1B H2B .
MIM H2B C2B . .
MIM C5B C0B C4B .
MIM H5B C5B . .
MIM C4B C5B C3B .
MIM H4B C4B . .
MIM C3B C4B C6B .
MIM C6B C3B C7B .
MIM H6B1 C6B . .
MIM H6B2 C6B . .
MIM C7B C6B C8B .
MIM H7B1 C7B . .
MIM H7B2 C7B . .
MIM C8B C7B C9B .
MIM H8B1 C8B . .
MIM H8B2 C8B . .
MIM C9B C8B NAB .
MIM H9B1 C9B . .
MIM H9B2 C9B . .
MIM NAB C9B CEB .
MIM CBB NAB CIB .
MIM CIB CBB HIB1 .
MIM HIB3 CIB . .
MIM HIB2 CIB . .
MIM HIB1 CIB . .
MIM CEB NAB CDB .
MIM HEB CEB . .
MIM CDB CEB NGB .
MIM HDB CDB . .
MIM NGB CDB . END
MIM NGB CBB . ADD
MIM C3B C2B . ADD
MIM CGY CKY . 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
MIM CIB CBB single 1.506 0.020
MIM HIB1 CIB single 1.059 0.020
MIM HIB2 CIB single 1.059 0.020
MIM HIB3 CIB single 1.059 0.020
MIM NGB CBB double 1.350 0.020
MIM NGB CDB single 1.350 0.020
MIM CBB NAB single 1.337 0.020
MIM CEB NAB single 1.337 0.020
MIM NAB C9B single 1.462 0.020
MIM CDB CEB double 1.380 0.020
MIM HEB CEB single 1.083 0.020
MIM HDB CDB single 1.083 0.020
MIM C9B C8B single 1.524 0.020
MIM H9B1 C9B single 1.092 0.020
MIM H9B2 C9B single 1.092 0.020
MIM C8B C7B single 1.524 0.020
MIM H8B1 C8B single 1.092 0.020
MIM H8B2 C8B single 1.092 0.020
MIM C7B C6B single 1.524 0.020
MIM H7B1 C7B single 1.092 0.020
MIM H7B2 C7B single 1.092 0.020
MIM C6B C3B single 1.511 0.020
MIM H6B1 C6B single 1.092 0.020
MIM H6B2 C6B single 1.092 0.020
MIM C3B C2B double 1.390 0.020
MIM C3B C4B single 1.390 0.020
MIM C2B C1B single 1.390 0.020
MIM H2B C2B single 1.083 0.020
MIM C1B C0B double 1.390 0.020
MIM H1B C1B single 1.083 0.020
MIM C5B C0B single 1.390 0.020
MIM C0B CAB single 1.511 0.020
MIM C4B C5B double 1.390 0.020
MIM H5B C5B single 1.083 0.020
MIM H4B C4B single 1.083 0.020
MIM CAB CB single 1.510 0.020
MIM HAB1 CAB single 1.092 0.020
MIM HAB2 CAB single 1.092 0.020
MIM OB CB double 1.220 0.020
MIM CB NS single 1.330 0.020
MIM NS CAS single 1.450 0.020
MIM HNS NS single 1.010 0.020
MIM CAS CS single 1.500 0.020
MIM CBS CAS single 1.524 0.020
MIM HAS CAS single 1.099 0.020
MIM OS CS double 1.220 0.020
MIM CS NK single 1.330 0.020
MIM OGS CBS single 1.432 0.020
MIM HBS1 CBS single 1.092 0.020
MIM HBS2 CBS single 1.092 0.020
MIM HOGS OGS single 0.967 0.020
MIM NK CAK single 1.450 0.020
MIM HNK NK single 1.010 0.020
MIM CAK CK single 1.500 0.020
MIM CBK CAK single 1.524 0.020
MIM HAK CAK single 1.099 0.020
MIM CK OK double 1.220 0.020
MIM NY CK single 1.330 0.020
MIM CGK CBK single 1.524 0.020
MIM HBK1 CBK single 1.092 0.020
MIM HBK2 CBK single 1.092 0.020
MIM CDK CGK single 1.524 0.020
MIM HGK1 CGK single 1.092 0.020
MIM HGK2 CGK single 1.092 0.020
MIM CEK CDK single 1.524 0.020
MIM HDK1 CDK single 1.092 0.020
MIM HDK2 CDK single 1.092 0.020
MIM NZK CEK single 1.450 0.020
MIM HEK1 CEK single 1.092 0.020
MIM HEK2 CEK single 1.092 0.020
MIM HNZ1 NZK single 1.010 0.020
MIM HNZ2 NZK single 1.010 0.020
MIM CAY NY single 1.450 0.020
MIM HNY NY single 1.010 0.020
MIM CBY CAY single 1.524 0.020
MIM HAY1 CAY single 1.092 0.020
MIM HAY2 CAY single 1.092 0.020
MIM CGY CBY single 1.524 0.020
MIM HBY1 CBY single 1.092 0.020
MIM HBY2 CBY single 1.092 0.020
MIM CGY CKY single 1.524 0.020
MIM CDY CGY single 1.524 0.020
MIM HGY CGY single 1.099 0.020
MIM CKY CHY single 1.524 0.020
MIM HKY1 CKY single 1.092 0.020
MIM HKY2 CKY single 1.092 0.020
MIM CHY CZY single 1.524 0.020
MIM HHY1 CHY single 1.092 0.020
MIM HHY2 CHY single 1.092 0.020
MIM CZY CEY single 1.524 0.020
MIM HZY1 CZY single 1.092 0.020
MIM HZY2 CZY single 1.092 0.020
MIM CEY CDY single 1.524 0.020
MIM HEY1 CEY single 1.092 0.020
MIM HEY2 CEY single 1.092 0.020
MIM HDY1 CDY single 1.092 0.020
MIM HDY2 CDY 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
MIM OK CK NY 123.000 3.000
MIM OK CK CAK 120.500 3.000
MIM NY CK CAK 116.500 3.000
MIM CK NY HNY 120.000 3.000
MIM CK NY CAY 121.500 3.000
MIM HNY NY CAY 118.500 3.000
MIM NY CAY HAY1 109.470 3.000
MIM NY CAY HAY2 109.470 3.000
MIM NY CAY CBY 112.000 3.000
MIM HAY1 CAY HAY2 107.900 3.000
MIM HAY1 CAY CBY 109.470 3.000
MIM HAY2 CAY CBY 109.470 3.000
MIM CAY CBY HBY1 109.470 3.000
MIM CAY CBY HBY2 109.470 3.000
MIM CAY CBY CGY 111.000 3.000
MIM HBY1 CBY HBY2 107.900 3.000
MIM HBY1 CBY CGY 109.470 3.000
MIM HBY2 CBY CGY 109.470 3.000
MIM CBY CGY HGY 108.340 3.000
MIM CBY CGY CDY 109.470 3.000
MIM CBY CGY CKY 109.470 3.000
MIM HGY CGY CDY 108.340 3.000
MIM HGY CGY CKY 108.340 3.000
MIM CDY CGY CKY 109.470 3.000
MIM CGY CDY HDY1 109.470 3.000
MIM CGY CDY HDY2 109.470 3.000
MIM CGY CDY CEY 111.000 3.000
MIM HDY1 CDY HDY2 107.900 3.000
MIM HDY1 CDY CEY 109.470 3.000
MIM HDY2 CDY CEY 109.470 3.000
MIM CDY CEY HEY1 109.470 3.000
MIM CDY CEY HEY2 109.470 3.000
MIM CDY CEY CZY 111.000 3.000
MIM HEY1 CEY HEY2 107.900 3.000
MIM HEY1 CEY CZY 109.470 3.000
MIM HEY2 CEY CZY 109.470 3.000
MIM CEY CZY HZY1 109.470 3.000
MIM CEY CZY HZY2 109.470 3.000
MIM CEY CZY CHY 111.000 3.000
MIM HZY1 CZY HZY2 107.900 3.000
MIM HZY1 CZY CHY 109.470 3.000
MIM HZY2 CZY CHY 109.470 3.000
MIM CZY CHY HHY1 109.470 3.000
MIM CZY CHY HHY2 109.470 3.000
MIM CZY CHY CKY 111.000 3.000
MIM HHY1 CHY HHY2 107.900 3.000
MIM HHY1 CHY CKY 109.470 3.000
MIM HHY2 CHY CKY 109.470 3.000
MIM CHY CKY HKY2 109.470 3.000
MIM CHY CKY HKY1 109.470 3.000
MIM CHY CKY CGY 111.000 3.000
MIM HKY2 CKY HKY1 107.900 3.000
MIM HKY2 CKY CGY 109.470 3.000
MIM HKY1 CKY CGY 109.470 3.000
MIM CK CAK HAK 108.810 3.000
MIM CK CAK CBK 109.470 3.000
MIM CK CAK NK 111.600 3.000
MIM HAK CAK CBK 108.340 3.000
MIM HAK CAK NK 108.550 3.000
MIM CBK CAK NK 110.000 3.000
MIM CAK CBK HBK1 109.470 3.000
MIM CAK CBK HBK2 109.470 3.000
MIM CAK CBK CGK 111.000 3.000
MIM HBK1 CBK HBK2 107.900 3.000
MIM HBK1 CBK CGK 109.470 3.000
MIM HBK2 CBK CGK 109.470 3.000
MIM CBK CGK HGK1 109.470 3.000
MIM CBK CGK HGK2 109.470 3.000
MIM CBK CGK CDK 111.000 3.000
MIM HGK1 CGK HGK2 107.900 3.000
MIM HGK1 CGK CDK 109.470 3.000
MIM HGK2 CGK CDK 109.470 3.000
MIM CGK CDK HDK1 109.470 3.000
MIM CGK CDK HDK2 109.470 3.000
MIM CGK CDK CEK 111.000 3.000
MIM HDK1 CDK HDK2 107.900 3.000
MIM HDK1 CDK CEK 109.470 3.000
MIM HDK2 CDK CEK 109.470 3.000
MIM CDK CEK HEK1 109.470 3.000
MIM CDK CEK HEK2 109.470 3.000
MIM CDK CEK NZK 109.470 3.000
MIM HEK1 CEK HEK2 107.900 3.000
MIM HEK1 CEK NZK 109.470 3.000
MIM HEK2 CEK NZK 109.470 3.000
MIM CEK NZK HNZ2 120.000 3.000
MIM CEK NZK HNZ1 120.000 3.000
MIM HNZ2 NZK HNZ1 120.000 3.000
MIM CAK NK HNK 118.500 3.000
MIM CAK NK CS 121.500 3.000
MIM HNK NK CS 120.000 3.000
MIM NK CS OS 123.000 3.000
MIM NK CS CAS 116.500 3.000
MIM OS CS CAS 120.500 3.000
MIM CS CAS HAS 108.810 3.000
MIM CS CAS CBS 109.470 3.000
MIM CS CAS NS 111.600 3.000
MIM HAS CAS CBS 108.340 3.000
MIM HAS CAS NS 108.550 3.000
MIM CBS CAS NS 110.000 3.000
MIM CAS CBS HBS1 109.470 3.000
MIM CAS CBS HBS2 109.470 3.000
MIM CAS CBS OGS 109.470 3.000
MIM HBS1 CBS HBS2 107.900 3.000
MIM HBS1 CBS OGS 109.470 3.000
MIM HBS2 CBS OGS 109.470 3.000
MIM CBS OGS HOGS 109.470 3.000
MIM CAS NS HNS 118.500 3.000
MIM CAS NS CB 121.500 3.000
MIM HNS NS CB 120.000 3.000
MIM NS CB OB 123.000 3.000
MIM NS CB CAB 116.500 3.000
MIM OB CB CAB 120.500 3.000
MIM CB CAB HAB1 109.470 3.000
MIM CB CAB HAB2 109.470 3.000
MIM CB CAB C0B 109.470 3.000
MIM HAB1 CAB HAB2 107.900 3.000
MIM HAB1 CAB C0B 109.470 3.000
MIM HAB2 CAB C0B 109.470 3.000
MIM CAB C0B C1B 120.000 3.000
MIM CAB C0B C5B 120.000 3.000
MIM C1B C0B C5B 120.000 3.000
MIM C0B C1B H1B 120.000 3.000
MIM C0B C1B C2B 120.000 3.000
MIM H1B C1B C2B 120.000 3.000
MIM C1B C2B H2B 120.000 3.000
MIM C1B C2B C3B 120.000 3.000
MIM H2B C2B C3B 120.000 3.000
MIM C0B C5B H5B 120.000 3.000
MIM C0B C5B C4B 120.000 3.000
MIM H5B C5B C4B 120.000 3.000
MIM C5B C4B H4B 120.000 3.000
MIM C5B C4B C3B 120.000 3.000
MIM H4B C4B C3B 120.000 3.000
MIM C4B C3B C6B 120.000 3.000
MIM C4B C3B C2B 120.000 3.000
MIM C6B C3B C2B 120.000 3.000
MIM C3B C6B H6B1 109.470 3.000
MIM C3B C6B H6B2 109.470 3.000
MIM C3B C6B C7B 109.470 3.000
MIM H6B1 C6B H6B2 107.900 3.000
MIM H6B1 C6B C7B 109.470 3.000
MIM H6B2 C6B C7B 109.470 3.000
MIM C6B C7B H7B1 109.470 3.000
MIM C6B C7B H7B2 109.470 3.000
MIM C6B C7B C8B 111.000 3.000
MIM H7B1 C7B H7B2 107.900 3.000
MIM H7B1 C7B C8B 109.470 3.000
MIM H7B2 C7B C8B 109.470 3.000
MIM C7B C8B H8B1 109.470 3.000
MIM C7B C8B H8B2 109.470 3.000
MIM C7B C8B C9B 111.000 3.000
MIM H8B1 C8B H8B2 107.900 3.000
MIM H8B1 C8B C9B 109.470 3.000
MIM H8B2 C8B C9B 109.470 3.000
MIM C8B C9B H9B1 109.470 3.000
MIM C8B C9B H9B2 109.470 3.000
MIM C8B C9B NAB 109.500 3.000
MIM H9B1 C9B H9B2 107.900 3.000
MIM H9B1 C9B NAB 109.500 3.000
MIM H9B2 C9B NAB 109.500 3.000
MIM C9B NAB CBB 126.000 3.000
MIM C9B NAB CEB 126.000 3.000
MIM CBB NAB CEB 108.000 3.000
MIM NAB CBB CIB 126.000 3.000
MIM NAB CBB NGB 108.000 3.000
MIM CIB CBB NGB 126.000 3.000
MIM CBB CIB HIB3 109.470 3.000
MIM CBB CIB HIB2 109.470 3.000
MIM CBB CIB HIB1 109.470 3.000
MIM HIB3 CIB HIB2 109.470 3.000
MIM HIB3 CIB HIB1 109.470 3.000
MIM HIB2 CIB HIB1 109.470 3.000
MIM NAB CEB HEB 126.000 3.000
MIM NAB CEB CDB 108.000 3.000
MIM HEB CEB CDB 126.000 3.000
MIM CEB CDB HDB 126.000 3.000
MIM CEB CDB NGB 108.000 3.000
MIM HDB CDB NGB 126.000 3.000
MIM CDB NGB CBB 108.000 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
MIM CONST_1 OK CK NY CAY 0.000 0.000 0
MIM var_1 CK NY CAY CBY -179.928 20.000 3
MIM var_2 NY CAY CBY CGY -179.936 20.000 3
MIM var_3 CAY CBY CGY CDY -60.033 20.000 3
MIM var_4 CBY CGY CKY CHY 180.000 20.000 3
MIM var_5 CBY CGY CDY CEY 180.000 20.000 3
MIM var_6 CGY CDY CEY CZY 60.000 20.000 3
MIM var_7 CDY CEY CZY CHY -60.000 20.000 3
MIM var_8 CEY CZY CHY CKY 60.000 20.000 3
MIM var_9 CZY CHY CKY CGY -60.000 20.000 3
MIM var_10 OK CK CAK NK 0.090 20.000 3
MIM var_11 CK CAK CBK CGK -179.946 20.000 3
MIM var_12 CAK CBK CGK CDK 180.000 20.000 3
MIM var_13 CBK CGK CDK CEK 179.968 20.000 3
MIM var_14 CGK CDK CEK NZK 179.988 20.000 3
MIM var_15 CDK CEK NZK HNZ1 -179.975 20.000 1
MIM var_16 CK CAK NK CS -149.972 20.000 3
MIM CONST_2 CAK NK CS CAS 180.000 0.000 0
MIM var_17 NK CS CAS NS 179.985 20.000 3
MIM var_18 CS CAS CBS OGS -59.974 20.000 3
MIM var_19 CAS CBS OGS HOGS -179.988 20.000 1
MIM var_20 CS CAS NS CB -150.013 20.000 3
MIM CONST_3 CAS NS CB CAB 180.000 0.000 0
MIM var_21 NS CB CAB C0B 179.990 20.000 3
MIM var_22 CB CAB C0B C5B -89.979 20.000 2
MIM CONST_4 CAB C0B C1B C2B 180.000 0.000 0
MIM CONST_5 C0B C1B C2B C3B 0.000 0.000 0
MIM CONST_6 CAB C0B C5B C4B 180.000 0.000 0
MIM CONST_7 C0B C5B C4B C3B 0.000 0.000 0
MIM CONST_8 C5B C4B C3B C6B 180.000 0.000 0
MIM CONST_9 C4B C3B C2B C1B 0.000 0.000 0
MIM var_23 C4B C3B C6B C7B -90.270 20.000 2
MIM var_24 C3B C6B C7B C8B 179.947 20.000 3
MIM var_25 C6B C7B C8B C9B -179.994 20.000 3
MIM var_26 C7B C8B C9B NAB -179.983 20.000 3
MIM var_27 C8B C9B NAB CEB 89.913 20.000 1
MIM CONST_10 C9B NAB CBB CIB 0.000 0.000 0
MIM var_28 NAB CBB CIB HIB1 149.735 20.000 1
MIM CONST_11 C9B NAB CEB CDB 180.000 0.000 0
MIM CONST_12 NAB CEB CDB NGB 0.000 0.000 0
MIM CONST_13 CEB CDB NGB CBB 0.000 0.000 0
MIM CONST_14 CDB NGB CBB NAB 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
MIM chir_01 CAS NS CS CBS positiv
MIM chir_02 CAK NK CK CBK positiv
MIM chir_03 CGY CBY CKY CDY 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
MIM plan-1 NGB 0.020
MIM plan-1 CBB 0.020
MIM plan-1 CDB 0.020
MIM plan-1 NAB 0.020
MIM plan-1 CEB 0.020
MIM plan-1 CIB 0.020
MIM plan-1 C9B 0.020
MIM plan-1 HEB 0.020
MIM plan-1 HDB 0.020
MIM plan-2 C3B 0.020
MIM plan-2 C6B 0.020
MIM plan-2 C2B 0.020
MIM plan-2 C4B 0.020
MIM plan-2 C1B 0.020
MIM plan-2 C0B 0.020
MIM plan-2 C5B 0.020
MIM plan-2 H2B 0.020
MIM plan-2 H1B 0.020
MIM plan-2 CAB 0.020
MIM plan-2 H5B 0.020
MIM plan-2 H4B 0.020
MIM plan-3 CB 0.020
MIM plan-3 CAB 0.020
MIM plan-3 OB 0.020
MIM plan-3 NS 0.020
MIM plan-3 HNS 0.020
MIM plan-4 NS 0.020
MIM plan-4 CB 0.020
MIM plan-4 CAS 0.020
MIM plan-4 HNS 0.020
MIM plan-5 CS 0.020
MIM plan-5 CAS 0.020
MIM plan-5 OS 0.020
MIM plan-5 NK 0.020
MIM plan-5 HNK 0.020
MIM plan-6 NK 0.020
MIM plan-6 CS 0.020
MIM plan-6 CAK 0.020
MIM plan-6 HNK 0.020
MIM plan-7 CK 0.020
MIM plan-7 CAK 0.020
MIM plan-7 OK 0.020
MIM plan-7 NY 0.020
MIM plan-7 HNY 0.020
MIM plan-8 NZK 0.020
MIM plan-8 CEK 0.020
MIM plan-8 HNZ1 0.020
MIM plan-8 HNZ2 0.020
MIM plan-9 NY 0.020
MIM plan-9 CK 0.020
MIM plan-9 CAY 0.020
MIM plan-9 HNY 0.020
# ------------------------------------------------------
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