# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 15:43:32 2022
#   Inital geometry file: a 149 line input string
#   Ligand name: (2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{R},12~{a}~{S})-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylidene-6,10~{b}-bis(oxidanyl)-4~{a},9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1OC(=O)[C@H]2[C@@](C)(C(=C)C[C@@]3(O)[C@]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C@]23C)C1=O
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 0IP  0IP  "Terretonin C"  ligand  61  31  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0IP
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 0IP  CAA  C  CH2   0  -0.559  -13.2719  -23.8671  16.0330
 0IP  CAB  C  C     0   0.417  -11.7925  -23.7961  15.7505
 0IP  CAC  C  CT    0  -0.265  -11.2648  -22.5695  15.0053
 0IP  CAD  C  C     0   0.131  -12.2174  -22.0893  13.9097
 0IP  CAE  C  CT    0  -0.162  -13.5118  -22.8586  13.7160
 0IP  CAF  C  CH2   0  -0.464  -14.1147  -22.9697  15.1374
 0IP  CAG  C  C     0   0.220  -11.9601  -20.9695  13.2137
 0IP  CAH  C  C     0   0.409  -12.8528  -20.4503  12.1542
 0IP  CAI  C  CT    0  -0.235  -13.8520  -21.4206  11.5620
 0IP  CAJ  C  CT    0   0.260  -14.5179  -22.0763  12.8068
 0IP  CAK  C  CH3   0  -0.704  -13.2582  -24.2891  13.1985
 0IP  CAM  C  CH3   0  -0.655  -11.1547  -21.5138  16.1346
 0IP  CAN  C  CH3   0  -0.641   -9.8811  -22.8852  14.4277
 0IP  CAP  C  CH1   0  -0.427  -14.9399  -20.6268  10.8043
 0IP  CAQ  C  CT    0  -0.272  -16.2398  -21.4044  10.4263
 0IP  CAR  C  C     0   0.272  -16.7436  -22.1182  11.6727
 0IP  CAS  C  CH2   0  -0.579  -15.6927  -22.9490  12.3556
 0IP  CAT  C  C     0   0.623  -14.4934  -19.8529   9.5851
 0IP  CAV  C  CH1   0  -0.096  -16.7209  -18.9604   9.7247
 0IP  CAW  C  C     0   0.460  -17.2441  -20.3798   9.8901
 0IP  CAZ  C  C2    0  -0.609  -17.9712  -22.0503  12.1784
 0IP  CBB  C  CH3   0  -0.706  -13.0483  -22.3871  10.6733
 0IP  CBC  C  CH3   0  -0.676  -17.6016  -18.0779   8.8753
 0IP  CBD  C  CH3   0  -0.653  -16.0553  -22.4314   9.2894
 0IP  OAL  O  O     0  -0.393  -11.0403  -24.6433  16.1760
 0IP  OAO  O  OH1   0  -0.665  -15.0057  -20.9578  13.5268
 0IP  OAU  O  O2    0  -0.442  -15.4386  -19.0435   9.0905
 0IP  OAX  O  OH1   0  -0.633  -10.8824  -20.1878  13.4406
 0IP  OAY  O  O     0  -0.400  -12.7077  -19.3049  11.7798
 0IP  OBA  O  O     0  -0.366  -18.3620  -20.6770   9.5609
 0IP  OBE  O  O     0  -0.406  -13.4411  -19.8980   9.0105
 0IP  H1   H  HCH2  0   0.292  -13.4216  -23.5941  17.0821
 0IP  H2   H  HCH2  0   0.277  -13.5718  -24.9136  15.9523
 0IP  H3   H  HCH2  0   0.256  -14.1904  -21.9778  15.5822
 0IP  H4   H  HCH2  0   0.262  -15.1284  -23.3748  15.0931
 0IP  H5   H  HCH3  0   0.260  -12.3866  -24.7559  13.6574
 0IP  H6   H  HCH3  0   0.250  -14.1102  -24.9339  13.4197
 0IP  H7   H  HCH3  0   0.268  -13.0820  -24.3361  12.1301
 0IP  H8   H  HCH3  0   0.241  -10.5160  -21.8870  16.9367
 0IP  H9   H  HCH3  0   0.263  -10.7181  -20.5902  15.7651
 0IP  H10  H  HCH3  0   0.243  -12.1301  -21.2766  16.5615
 0IP  H11  H  HCH3  0   0.234   -9.1916  -23.1836  15.2159
 0IP  H12  H  HCH3  0   0.231   -9.9389  -23.6988  13.7031
 0IP  H13  H  HCH3  0   0.249   -9.4579  -22.0182  13.9289
 0IP  H14  H  HCH1  0   0.319  -15.2694  -19.8613  11.5149
 0IP  H16  H  HCH2  0   0.282  -16.1389  -23.4558  13.2146
 0IP  H17  H  HCH2  0   0.272  -15.3405  -23.7433  11.6953
 0IP  H18  H  HCH1  0   0.290  -16.6125  -18.5127  10.7211
 0IP  H19  H  H     0   0.245  -18.2109  -22.6042  13.0778
 0IP  H20  H  H     0   0.247  -18.7776  -21.4761  11.7494
 0IP  H22  H  HCH3  0   0.256  -12.1423  -22.7227  11.1714
 0IP  H23  H  HCH3  0   0.250  -13.6153  -23.2723  10.3983
 0IP  H24  H  HCH3  0   0.283  -12.7485  -21.8934   9.7558
 0IP  H25  H  HCH3  0   0.249  -18.5659  -17.9384   9.3596
 0IP  H26  H  HCH3  0   0.256  -17.1447  -17.0958   8.7612
 0IP  H27  H  HCH3  0   0.244  -17.7698  -18.5039   7.8870
 0IP  H28  H  HCH3  0   0.256  -15.4383  -23.2741   9.5865
 0IP  H29  H  HCH3  0   0.262  -17.0273  -22.8301   9.0036
 0IP  H30  H  HCH3  0   0.252  -15.6010  -21.9891   8.4013
 0IP  H31  H  HOH1  0   0.461  -15.7726  -21.2099  14.0529
 0IP  H32  H  HOH1  0   0.464  -10.9732  -19.3891  12.8994

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
_chem_comp_bond.value_dist_neutron
 0IP  CBC  CAV  single  1.509  0.020  1.509
 0IP  OAU  CAT  single  1.339  0.020  1.339
 0IP  OAU  CAV  single  1.433  0.020  1.433
 0IP  OBE  CAT  double  1.200  0.020  1.200
 0IP  CBD  CAQ  single  1.543  0.020  1.543
 0IP  CAT  CAP  single  1.512  0.020  1.512
 0IP  CAV  CAW  single  1.522  0.020  1.522
 0IP  CAW  OBA  double  1.203  0.020  1.203
 0IP  CAW  CAQ  single  1.532  0.020  1.532
 0IP  CBB  CAI  single  1.539  0.020  1.539
 0IP  CAQ  CAP  single  1.561  0.020  1.561
 0IP  CAQ  CAR  single  1.522  0.020  1.522
 0IP  CAP  CAI  single  1.545  0.020  1.545
 0IP  OAY  CAH  double  1.214  0.020  1.214
 0IP  CAI  CAH  single  1.513  0.020  1.513
 0IP  CAI  CAJ  single  1.557  0.020  1.557
 0IP  CAR  CAZ  double  1.329  0.020  1.329
 0IP  CAR  CAS  single  1.504  0.020  1.504
 0IP  CAH  CAG  single  1.480  0.020  1.480
 0IP  CAS  CAJ  single  1.531  0.020  1.531
 0IP  CAJ  OAO  single  1.417  0.020  1.417
 0IP  CAJ  CAE  single  1.566  0.020  1.566
 0IP  CAK  CAE  single  1.542  0.020  1.542
 0IP  CAG  OAX  single  1.351  0.020  1.351
 0IP  CAG  CAD  double  1.343  0.020  1.343
 0IP  CAE  CAD  single  1.518  0.020  1.518
 0IP  CAE  CAF  single  1.548  0.020  1.548
 0IP  CAD  CAC  single  1.529  0.020  1.529
 0IP  CAN  CAC  single  1.532  0.020  1.532
 0IP  CAF  CAA  single  1.522  0.020  1.522
 0IP  CAC  CAB  single  1.529  0.020  1.529
 0IP  CAC  CAM  single  1.550  0.020  1.550
 0IP  CAB  CAA  single  1.508  0.020  1.508
 0IP  CAB  OAL  double  1.210  0.020  1.210
 0IP  CAA  H1   single  0.970  0.020  1.090
 0IP  CAA  H2   single  0.970  0.020  1.090
 0IP  CAF  H3   single  0.970  0.020  1.090
 0IP  CAF  H4   single  0.970  0.020  1.090
 0IP  CAK  H5   single  0.970  0.020  1.090
 0IP  CAK  H6   single  0.970  0.020  1.090
 0IP  CAK  H7   single  0.970  0.020  1.090
 0IP  CAM  H8   single  0.970  0.020  1.090
 0IP  CAM  H9   single  0.970  0.020  1.090
 0IP  CAM  H10  single  0.970  0.020  1.090
 0IP  CAN  H11  single  0.970  0.020  1.090
 0IP  CAN  H12  single  0.970  0.020  1.090
 0IP  CAN  H13  single  0.970  0.020  1.090
 0IP  CAP  H14  single  0.970  0.020  1.090
 0IP  CAS  H16  single  0.970  0.020  1.090
 0IP  CAS  H17  single  0.970  0.020  1.090
 0IP  CAV  H18  single  0.970  0.020  1.090
 0IP  CAZ  H19  single  0.930  0.020  1.080
 0IP  CAZ  H20  single  0.930  0.020  1.080
 0IP  CBB  H22  single  0.970  0.020  1.090
 0IP  CBB  H23  single  0.970  0.020  1.090
 0IP  CBB  H24  single  0.970  0.020  1.090
 0IP  CBC  H25  single  0.970  0.020  1.090
 0IP  CBC  H26  single  0.970  0.020  1.090
 0IP  CBC  H27  single  0.970  0.020  1.090
 0IP  CBD  H28  single  0.970  0.020  1.090
 0IP  CBD  H29  single  0.970  0.020  1.090
 0IP  CBD  H30  single  0.970  0.020  1.090
 0IP  OAO  H31  single  0.850  0.020  0.980
 0IP  OAX  H32  single  0.850  0.020  0.980

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
 0IP  H2   CAA  H1   105.81  3.000
 0IP  H2   CAA  CAF  111.69  3.000
 0IP  H1   CAA  CAF  109.95  3.000
 0IP  H2   CAA  CAB  107.51  3.000
 0IP  H1   CAA  CAB  107.58  3.000
 0IP  CAF  CAA  CAB  113.90  3.000
 0IP  OAL  CAB  CAC  121.23  3.000
 0IP  OAL  CAB  CAA  120.73  3.000
 0IP  CAC  CAB  CAA  117.88  3.000
 0IP  CAN  CAC  CAM  110.54  3.000
 0IP  CAM  CAC  CAD  110.64  3.000
 0IP  CAN  CAC  CAD  110.93  3.000
 0IP  CAM  CAC  CAB  102.46  3.000
 0IP  CAN  CAC  CAB  109.27  3.000
 0IP  CAD  CAC  CAB  112.71  3.000
 0IP  CAG  CAD  CAE  121.30  3.000
 0IP  CAE  CAD  CAC  117.61  3.000
 0IP  CAG  CAD  CAC  120.91  3.000
 0IP  CAK  CAE  CAJ  111.99  3.000
 0IP  CAK  CAE  CAF  107.79  3.000
 0IP  CAJ  CAE  CAF  108.59  3.000
 0IP  CAF  CAE  CAD  104.55  3.000
 0IP  CAK  CAE  CAD  111.87  3.000
 0IP  CAJ  CAE  CAD  111.64  3.000
 0IP  H4   CAF  H3   106.83  3.000
 0IP  H4   CAF  CAE  110.53  3.000
 0IP  H3   CAF  CAE  109.67  3.000
 0IP  H4   CAF  CAA  108.60  3.000
 0IP  H3   CAF  CAA  109.57  3.000
 0IP  CAE  CAF  CAA  111.53  3.000
 0IP  OAX  CAG  CAH  113.49  3.000
 0IP  OAX  CAG  CAD  123.25  3.000
 0IP  CAH  CAG  CAD  123.23  3.000
 0IP  OAY  CAH  CAI  124.28  3.000
 0IP  CAI  CAH  CAG  116.97  3.000
 0IP  OAY  CAH  CAG  118.68  3.000
 0IP  CBB  CAI  CAP  114.02  3.000
 0IP  CAP  CAI  CAJ  107.90  3.000
 0IP  CBB  CAI  CAJ  114.87  3.000
 0IP  CAJ  CAI  CAH  103.86  3.000
 0IP  CAP  CAI  CAH  109.10  3.000
 0IP  CBB  CAI  CAH  106.48  3.000
 0IP  OAO  CAJ  CAS  109.60  3.000
 0IP  OAO  CAJ  CAI  102.78  3.000
 0IP  CAS  CAJ  CAI  109.43  3.000
 0IP  OAO  CAJ  CAE  108.70  3.000
 0IP  CAS  CAJ  CAE  112.29  3.000
 0IP  CAI  CAJ  CAE  113.58  3.000
 0IP  H7   CAK  H6   107.52  3.000
 0IP  H7   CAK  H5   105.45  3.000
 0IP  H6   CAK  H5   106.62  3.000
 0IP  H7   CAK  CAE  113.43  3.000
 0IP  H6   CAK  CAE  110.59  3.000
 0IP  H5   CAK  CAE  112.80  3.000
 0IP  H10  CAM  H9   107.91  3.000
 0IP  H10  CAM  H8   108.07  3.000
 0IP  H9   CAM  H8   107.79  3.000
 0IP  H10  CAM  CAC  111.70  3.000
 0IP  H9   CAM  CAC  111.09  3.000
 0IP  H8   CAM  CAC  110.14  3.000
 0IP  H13  CAN  H12  108.12  3.000
 0IP  H13  CAN  H11  107.72  3.000
 0IP  H12  CAN  H11  108.05  3.000
 0IP  H13  CAN  CAC  111.13  3.000
 0IP  H12  CAN  CAC  110.87  3.000
 0IP  H11  CAN  CAC  110.82  3.000
 0IP  H14  CAP  CAT  104.73  3.000
 0IP  H14  CAP  CAQ  104.76  3.000
 0IP  CAT  CAP  CAQ  107.80  3.000
 0IP  H14  CAP  CAI  104.64  3.000
 0IP  CAQ  CAP  CAI  116.69  3.000
 0IP  CAT  CAP  CAI  116.78  3.000
 0IP  CBD  CAQ  CAW  105.41  3.000
 0IP  CAW  CAQ  CAR  112.54  3.000
 0IP  CBD  CAQ  CAR  109.31  3.000
 0IP  CAR  CAQ  CAP  108.11  3.000
 0IP  CAW  CAQ  CAP  107.31  3.000
 0IP  CBD  CAQ  CAP  114.22  3.000
 0IP  CAZ  CAR  CAS  120.06  3.000
 0IP  CAS  CAR  CAQ  113.56  3.000
 0IP  CAZ  CAR  CAQ  126.38  3.000
 0IP  H17  CAS  H16  105.65  3.000
 0IP  H17  CAS  CAR  110.66  3.000
 0IP  H16  CAS  CAR  109.14  3.000
 0IP  H17  CAS  CAJ  110.21  3.000
 0IP  H16  CAS  CAJ  110.24  3.000
 0IP  CAR  CAS  CAJ  110.80  3.000
 0IP  OBE  CAT  OAU  117.70  3.000
 0IP  OBE  CAT  CAP  128.77  3.000
 0IP  OAU  CAT  CAP  113.51  3.000
 0IP  H18  CAV  OAU  109.70  3.000
 0IP  H18  CAV  CBC  109.27  3.000
 0IP  OAU  CAV  CBC  107.89  3.000
 0IP  H18  CAV  CAW  108.40  3.000
 0IP  OAU  CAV  CAW  107.56  3.000
 0IP  CBC  CAV  CAW  113.96  3.000
 0IP  OBA  CAW  CAV  121.35  3.000
 0IP  OBA  CAW  CAQ  122.69  3.000
 0IP  CAV  CAW  CAQ  115.88  3.000
 0IP  H20  CAZ  H19  115.91  3.000
 0IP  H20  CAZ  CAR  124.48  3.000
 0IP  H19  CAZ  CAR  119.61  3.000
 0IP  H24  CBB  H23  107.52  3.000
 0IP  H24  CBB  H22  107.33  3.000
 0IP  H23  CBB  H22  107.42  3.000
 0IP  H24  CBB  CAI  110.30  3.000
 0IP  H23  CBB  CAI  112.66  3.000
 0IP  H22  CBB  CAI  111.37  3.000
 0IP  H27  CBC  H26  108.81  3.000
 0IP  H27  CBC  H25  108.49  3.000
 0IP  H26  CBC  H25  107.62  3.000
 0IP  H27  CBC  CAV  111.85  3.000
 0IP  H26  CBC  CAV  109.97  3.000
 0IP  H25  CBC  CAV  109.99  3.000
 0IP  H30  CBD  H29  107.84  3.000
 0IP  H30  CBD  H28  107.50  3.000
 0IP  H29  CBD  H28  107.16  3.000
 0IP  H30  CBD  CAQ  112.30  3.000
 0IP  H29  CBD  CAQ  109.29  3.000
 0IP  H28  CBD  CAQ  112.51  3.000
 0IP  H31  OAO  CAJ  110.17  3.000
 0IP  CAV  OAU  CAT  120.21  3.000
 0IP  H32  OAX  CAG  107.96  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
 0IP  Var_01  CAH  CAG  CAD  CAC  -179.31   0.0  0
 0IP  Var_02  CAH  CAG  CAD  CAE    -4.28   0.0  0
 0IP  Var_03  CAD  CAC  CAB  CAA   -37.97  30.0  1
 0IP  Var_04  CAG  CAD  CAC  CAB   175.41  30.0  1
 0IP  Var_05  CAE  CAD  CAC  CAB     0.20  30.0  1
 0IP  Var_06  CAE  CAF  CAA  CAB    33.87  30.0  1
 0IP  Var_07  CAF  CAA  CAB  CAC    20.28  30.0  1
 0IP  Var_08  CAI  CAH  CAG  CAD   -18.56  30.0  1
 0IP  Var_09  CAQ  CAR  CAS  CAJ    60.51  30.0  1
 0IP  Var_10  CAV  OAU  CAT  CAP     0.81  30.0  1
 0IP  Var_11  OAX  CAG  CAD  CAC    -1.34   0.0  0
 0IP  Var_12  OAX  CAG  CAD  CAE   173.69   0.0  0
 0IP  Var_13  CAN  CAC  CAB  CAA  -161.79  30.0  1
 0IP  Var_14  CAM  CAC  CAB  CAA    80.96  30.0  1
 0IP  Var_15  OAY  CAH  CAG  CAD   164.27  30.0  1
 0IP  Var_16  OAL  CAB  CAC  CAD   146.63  30.0  1
 0IP  Var_17  CAN  CAC  CAD  CAE   123.09  30.0  1
 0IP  Var_18  CAM  CAC  CAD  CAE  -113.85  30.0  1
 0IP  Var_19  OAL  CAB  CAA  CAF  -164.29  30.0  1
 0IP  Var_20  CAN  CAC  CAD  CAG   -61.70  30.0  1
 0IP  Var_21  CAM  CAC  CAD  CAG    61.36  30.0  1
 0IP  Var_22  OAX  CAG  CAH  CAI   163.29  30.0  1
 0IP  Var_23  CAZ  CAR  CAS  CAJ  -118.76  30.0  1
 0IP  Var_24  OBE  CAT  OAU  CAV   179.24  30.0  1
 0IP  Var_25  H3   CAF  CAA  CAB   -87.74  30.0  1
 0IP  Var_26  H4   CAF  CAA  CAB   155.91  30.0  1
 0IP  Var_27  H1   CAA  CAB  CAC  -101.85  30.0  1
 0IP  Var_28  H2   CAA  CAB  CAC   144.59  30.0  1
 0IP  Var_29  H1   CAA  CAF  CAE   154.68  30.0  1
 0IP  Var_30  H2   CAA  CAF  CAE   -88.16  30.0  1
 0IP  Var_31  H16  CAS  CAR  CAQ  -177.91  30.0  1
 0IP  Var_32  H17  CAS  CAR  CAQ   -62.06  30.0  1
 0IP  Var_33  OAL  CAB  CAC  CAM   -94.44  30.0  1
 0IP  Var_34  OAL  CAB  CAC  CAN    22.81  30.0  1
 0IP  Var_35  OAY  CAH  CAG  OAX   -13.87  30.0  1
 0IP  Var_36  H19  CAZ  CAR  CAQ  -179.79   0.0  2
 0IP  Var_37  H20  CAZ  CAR  CAQ     0.70   0.0  2
 0IP  Var_38  H19  CAZ  CAR  CAS    -0.62   0.0  2
 0IP  Var_39  H20  CAZ  CAR  CAS   179.87   0.0  2
 0IP  Var_40  H11  CAN  CAC  CAB   -57.71  30.0  3
 0IP  Var_41  H12  CAN  CAC  CAB    62.28  30.0  3
 0IP  Var_42  H13  CAN  CAC  CAB  -177.45  30.0  3
 0IP  Var_43  H8   CAM  CAC  CAB    56.59  30.0  3
 0IP  Var_44  H9   CAM  CAC  CAB   175.94  30.0  3
 0IP  Var_45  H10  CAM  CAC  CAB   -63.52  30.0  3
 0IP  Var_46  H11  CAN  CAC  CAD   177.43  30.0  3
 0IP  Var_47  H12  CAN  CAC  CAD   -62.58  30.0  3
 0IP  Var_48  H13  CAN  CAC  CAD    57.69  30.0  3
 0IP  Var_49  H8   CAM  CAC  CAD   176.97  30.0  3
 0IP  Var_50  H9   CAM  CAC  CAD   -63.68  30.0  3
 0IP  Var_51  H10  CAM  CAC  CAD    56.86  30.0  3
 0IP  Var_52  H16  CAS  CAR  CAZ     2.81  30.0  1
 0IP  Var_53  H17  CAS  CAR  CAZ   118.67  30.0  1
 0IP  Var_54  H1   CAA  CAB  OAL    73.58  30.0  1
 0IP  Var_55  H2   CAA  CAB  OAL   -39.98  30.0  1
 0IP  Var_56  H11  CAN  CAC  CAM    54.32  30.0  3
 0IP  Var_57  H12  CAN  CAC  CAM   174.31  30.0  3
 0IP  Var_58  H13  CAN  CAC  CAM   -65.42  30.0  3
 0IP  Var_59  H8   CAM  CAC  CAN   -59.76  30.0  3
 0IP  Var_60  H9   CAM  CAC  CAN    59.60  30.0  3
 0IP  Var_61  H10  CAM  CAC  CAN  -179.86  30.0  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
 0IP  chir_01  CAE  CAJ  CAD  CAF  negativ
 0IP  chir_02  CAI  CAP  CAH  CAJ  negativ
 0IP  chir_03  CAJ  CAE  CAS  CAI  positiv
 0IP  chir_04  CAP  CAI  CAQ  CAT  positiv
 0IP  chir_05  CAQ  CAW  CAP  CAR  negativ
 0IP  chir_06  CAV  OAU  CAW  CBC  positiv

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
 0IP  plan-1  CAQ  0.020
 0IP  plan-1  CAR  0.020
 0IP  plan-1  CAS  0.020
 0IP  plan-1  CAZ  0.020
 0IP  plan-1  H19  0.020
 0IP  plan-1  H20  0.020
 0IP  plan-2  CAC  0.020
 0IP  plan-2  CAD  0.020
 0IP  plan-2  CAE  0.020
 0IP  plan-2  CAG  0.020
 0IP  plan-2  CAH  0.020
 0IP  plan-2  OAX  0.020
 0IP  plan-3  CAA  0.020
 0IP  plan-3  CAB  0.020
 0IP  plan-3  CAC  0.020
 0IP  plan-3  OAL  0.020
 0IP  plan-4  CAG  0.020
 0IP  plan-4  CAH  0.020
 0IP  plan-4  CAI  0.020
 0IP  plan-4  OAY  0.020
 0IP  plan-5  CAQ  0.020
 0IP  plan-5  CAV  0.020
 0IP  plan-5  CAW  0.020
 0IP  plan-5  OBA  0.020
 0IP  plan-6  CAP  0.020
 0IP  plan-6  CAT  0.020
 0IP  plan-6  OAU  0.020
 0IP  plan-6  OBE  0.020

