# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 14:11:25 2022
#   Inital geometry file: a 143 line input string
#   Ligand name: methyl (2~{R})-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=C1c3ccc(O)cc3)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
 E7C  E7C  "methyl (2R)-3-(4-hydroxyphenyl)-2-[[3-(3-methylbut-2-enyl)-4-oxidanyl-phenyl]methyl]-4-oxidanyl-5-oxidanylidene-furan-2-carboxylate"  ligand  55  31  .  2022-09-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_E7C
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
 E7C  CAB  C  CH3   0  -0.700  -28.8895  26.9320   9.0912
 E7C  CAU  C  C     0   0.061  -28.6568  25.4503   9.1414
 E7C  CAC  C  CH3   0  -0.720  -27.3441  25.0102   8.5646
 E7C  CAI  C  C1    0  -0.294  -29.5736  24.6322   9.6741
 E7C  CAQ  C  CH2   0  -0.579  -29.5076  23.1361   9.8104
 E7C  CBD  C  CR6   0   0.043  -30.7120  22.4383   9.2265
 E7C  CAP  C  CR16  0  -0.367  -31.4720  21.5742  10.0044
 E7C  CBA  C  CR6   0   0.298  -31.0742  22.6097   7.8849
 E7C  OAH  O  OH1   0  -0.638  -30.3927  23.4256   7.0480
 E7C  CAL  C  CR16  0  -0.321  -32.1612  21.9158   7.3636
 E7C  CAM  C  CR16  0  -0.311  -32.8845  21.0422   8.1599
 E7C  CBB  C  CR6   0   0.134  -32.5490  20.8550   9.4970
 E7C  CAR  C  CH2   0  -0.524  -33.2921  19.8815  10.3696
 E7C  CBE  C  CR5   0  -0.004  -32.7993  18.4451  10.1670
 E7C  CAW  C  C     0   0.626  -33.4921  17.3744  11.0348
 E7C  OAE  O  O     0  -0.412  -33.3053  16.2022  10.8524
 E7C  OAS  O  O2    0  -0.441  -34.2867  17.8804  11.9500
 E7C  CAA  C  CH3   0  -0.430  -34.9762  16.9654  12.8118
 E7C  OAT  O  O     0  -0.441  -33.1192  18.0368   8.8357
 E7C  CAV  C  CR5   0   0.507  -32.0225  17.6191   8.2019
 E7C  OAD  O  O     0  -0.427  -32.0283  17.1857   7.0810
 E7C  CAX  C  CR5   0   0.101  -30.8761  17.8010   9.0955
 E7C  OAF  O  OH1   0  -0.601  -29.6397  17.4904   8.7148
 E7C  CAY  C  CR5   0   0.075  -31.2939  18.3060  10.2645
 E7C  CBC  C  CR6   0   0.113  -30.4995  18.7363  11.4071
 E7C  CAN  C  CR16  0  -0.307  -31.0143  18.7790  12.7042
 E7C  CAJ  C  CR16  0  -0.368  -30.2576  19.2321  13.7713
 E7C  CAZ  C  CR6   0   0.352  -28.9527  19.6704  13.5662
 E7C  OAG  O  OH1   0  -0.623  -28.1696  20.1236  14.5584
 E7C  CAK  C  CR16  0  -0.316  -28.4236  19.6480  12.2757
 E7C  CAO  C  CR16  0  -0.283  -29.1849  19.1861  11.2217
 E7C  H1   H  HCH3  0   0.241  -29.8591  27.2113   9.5012
 E7C  H2   H  HCH3  0   0.238  -28.1169  27.4623   9.6531
 E7C  H3   H  HCH3  0   0.237  -28.8334  27.2996   8.0638
 E7C  H4   H  HCH3  0   0.246  -27.1812  23.9358   8.6050
 E7C  H5   H  HCH3  0   0.244  -27.2592  25.3243   7.5216
 E7C  H6   H  HCH3  0   0.248  -26.5208  25.4908   9.0980
 E7C  H7   H  H     0   0.244  -30.4840  25.0808  10.0638
 E7C  H8   H  HCH2  0   0.267  -28.5991  22.7363   9.3526
 E7C  H9   H  HCH2  0   0.268  -29.4442  22.8775  10.8711
 E7C  H10  H  HCR6  0   0.245  -31.2002  21.4554  11.0473
 E7C  H11  H  HOH1  0   0.472  -29.9095  24.0945   7.5551
 E7C  H12  H  HCR6  0   0.258  -32.4385  22.0661   6.3273
 E7C  H13  H  HCR6  0   0.247  -33.7294  20.5170   7.7322
 E7C  H14  H  HCH2  0   0.275  -33.1621  20.1532  11.4183
 E7C  H15  H  HCH2  0   0.282  -34.3649  19.9179  10.1672
 E7C  H16  H  HCH3  0   0.262  -35.5661  17.5811  13.4823
 E7C  H17  H  HCH3  0   0.254  -35.6322  16.3108  12.2405
 E7C  H18  H  HCH3  0   0.249  -34.2724  16.3668  13.3878
 E7C  H19  H  HOH1  0   0.483  -29.6460  17.1380   7.8146
 E7C  H20  H  HCR6  0   0.252  -32.0238  18.4589  12.9192
 E7C  H21  H  HCR6  0   0.279  -30.6906  19.2419  14.7648
 E7C  H22  H  HOH1  0   0.478  -28.6368  20.0933  15.4012
 E7C  H23  H  HCR6  0   0.270  -27.4152  20.0008  12.1011
 E7C  H24  H  HCR6  0   0.260  -28.7525  19.2099  10.2319

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
 E7C  CAC  CAU  single    1.500  0.020  1.500
 E7C  OAH  CBA  single    1.353  0.020  1.353
 E7C  CAU  CAB  single    1.501  0.020  1.501
 E7C  CAU  CAI  double    1.339  0.020  1.339
 E7C  OAD  CAV  double    1.202  0.020  1.202
 E7C  CBA  CAL  aromatic  1.391  0.020  1.391
 E7C  CBA  CBD  aromatic  1.400  0.020  1.400
 E7C  CAQ  CAI  single    1.504  0.020  1.504
 E7C  CAQ  CBD  single    1.509  0.020  1.509
 E7C  CAL  CAM  aromatic  1.386  0.020  1.386
 E7C  CBD  CAP  aromatic  1.389  0.020  1.389
 E7C  CAV  OAT  single    1.334  0.020  1.334
 E7C  CAV  CAX  single    1.465  0.020  1.465
 E7C  OAT  CBE  single    1.429  0.020  1.429
 E7C  CAM  CBB  aromatic  1.391  0.020  1.391
 E7C  CAP  CBB  aromatic  1.391  0.020  1.391
 E7C  OAS  CAA  single    1.434  0.020  1.434
 E7C  OAS  CAW  single    1.313  0.020  1.313
 E7C  CBB  CAR  single    1.504  0.020  1.504
 E7C  CAX  OAF  single    1.330  0.020  1.330
 E7C  CAX  CAY  double    1.340  0.020  1.340
 E7C  CBE  CAW  single    1.543  0.020  1.543
 E7C  CBE  CAR  single    1.532  0.020  1.532
 E7C  CBE  CAY  single    1.515  0.020  1.515
 E7C  CAW  OAE  double    1.201  0.020  1.201
 E7C  CAY  CBC  single    1.457  0.020  1.457
 E7C  CBC  CAO  aromatic  1.402  0.020  1.402
 E7C  CBC  CAN  aromatic  1.396  0.020  1.396
 E7C  CAO  CAK  aromatic  1.380  0.020  1.380
 E7C  CAN  CAJ  aromatic  1.384  0.020  1.384
 E7C  CAK  CAZ  aromatic  1.395  0.020  1.395
 E7C  CAJ  CAZ  aromatic  1.392  0.020  1.392
 E7C  CAZ  OAG  single    1.343  0.020  1.343
 E7C  CAB  H1   single    0.970  0.020  1.090
 E7C  CAB  H2   single    0.970  0.020  1.090
 E7C  CAB  H3   single    0.970  0.020  1.090
 E7C  CAC  H4   single    0.970  0.020  1.090
 E7C  CAC  H5   single    0.970  0.020  1.090
 E7C  CAC  H6   single    0.970  0.020  1.090
 E7C  CAI  H7   single    0.930  0.020  1.080
 E7C  CAQ  H8   single    0.970  0.020  1.090
 E7C  CAQ  H9   single    0.970  0.020  1.090
 E7C  CAP  H10  single    0.930  0.020  1.080
 E7C  OAH  H11  single    0.850  0.020  0.980
 E7C  CAL  H12  single    0.930  0.020  1.080
 E7C  CAM  H13  single    0.930  0.020  1.080
 E7C  CAR  H14  single    0.970  0.020  1.090
 E7C  CAR  H15  single    0.970  0.020  1.090
 E7C  CAA  H16  single    0.970  0.020  1.090
 E7C  CAA  H17  single    0.970  0.020  1.090
 E7C  CAA  H18  single    0.970  0.020  1.090
 E7C  OAF  H19  single    0.850  0.020  0.980
 E7C  CAN  H20  single    0.930  0.020  1.080
 E7C  CAJ  H21  single    0.930  0.020  1.080
 E7C  OAG  H22  single    0.850  0.020  0.980
 E7C  CAK  H23  single    0.930  0.020  1.080
 E7C  CAO  H24  single    0.930  0.020  1.080

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
 E7C  H3   CAB  H2   106.50  3.000
 E7C  H3   CAB  H1   108.26  3.000
 E7C  H2   CAB  H1   108.14  3.000
 E7C  H3   CAB  CAU  110.83  3.000
 E7C  H2   CAB  CAU  110.64  3.000
 E7C  H1   CAB  CAU  112.25  3.000
 E7C  CAI  CAU  CAC  124.95  3.000
 E7C  CAI  CAU  CAB  120.68  3.000
 E7C  CAC  CAU  CAB  114.37  3.000
 E7C  H6   CAC  H5   106.33  3.000
 E7C  H6   CAC  H4   107.67  3.000
 E7C  H5   CAC  H4   107.93  3.000
 E7C  H6   CAC  CAU  110.04  3.000
 E7C  H5   CAC  CAU  110.54  3.000
 E7C  H4   CAC  CAU  114.00  3.000
 E7C  H7   CAI  CAQ  114.51  3.000
 E7C  H7   CAI  CAU  117.63  3.000
 E7C  CAQ  CAI  CAU  127.86  3.000
 E7C  H9   CAQ  H8   105.76  3.000
 E7C  H9   CAQ  CBD  108.18  3.000
 E7C  H8   CAQ  CBD  109.40  3.000
 E7C  H9   CAQ  CAI  109.01  3.000
 E7C  H8   CAQ  CAI  111.25  3.000
 E7C  CBD  CAQ  CAI  112.95  3.000
 E7C  CBA  CBD  CAP  118.11  3.000
 E7C  CAP  CBD  CAQ  120.50  3.000
 E7C  CBA  CBD  CAQ  121.36  3.000
 E7C  H10  CAP  CBB  119.23  3.000
 E7C  H10  CAP  CBD  118.01  3.000
 E7C  CBB  CAP  CBD  122.75  3.000
 E7C  CAL  CBA  OAH  117.55  3.000
 E7C  CAL  CBA  CBD  120.01  3.000
 E7C  OAH  CBA  CBD  122.43  3.000
 E7C  H11  OAH  CBA  110.12  3.000
 E7C  H12  CAL  CAM  120.24  3.000
 E7C  H12  CAL  CBA  119.30  3.000
 E7C  CAM  CAL  CBA  120.46  3.000
 E7C  H13  CAM  CBB  120.17  3.000
 E7C  H13  CAM  CAL  119.08  3.000
 E7C  CBB  CAM  CAL  120.75  3.000
 E7C  CAR  CBB  CAM  121.71  3.000
 E7C  CAR  CBB  CAP  120.38  3.000
 E7C  CAM  CBB  CAP  117.89  3.000
 E7C  H15  CAR  H14  106.67  3.000
 E7C  H15  CAR  CBE  108.82  3.000
 E7C  H14  CAR  CBE  108.80  3.000
 E7C  H15  CAR  CBB  110.87  3.000
 E7C  H14  CAR  CBB  109.74  3.000
 E7C  CBE  CAR  CBB  111.79  3.000
 E7C  CAY  CBE  OAT  104.84  3.000
 E7C  CAY  CBE  CAW  110.27  3.000
 E7C  OAT  CBE  CAW  103.02  3.000
 E7C  CAY  CBE  CAR  113.40  3.000
 E7C  CAW  CBE  CAR  115.59  3.000
 E7C  OAT  CBE  CAR  108.61  3.000
 E7C  OAS  CAW  OAE  125.17  3.000
 E7C  OAE  CAW  CBE  121.48  3.000
 E7C  OAS  CAW  CBE  113.34  3.000
 E7C  CAA  OAS  CAW  117.64  3.000
 E7C  H18  CAA  H17  109.66  3.000
 E7C  H18  CAA  H16  109.67  3.000
 E7C  H17  CAA  H16  109.76  3.000
 E7C  H18  CAA  OAS  110.98  3.000
 E7C  H17  CAA  OAS  110.98  3.000
 E7C  H16  CAA  OAS  105.72  3.000
 E7C  CAV  OAT  CBE  110.38  3.000
 E7C  CAX  CAV  OAD  128.14  3.000
 E7C  CAX  CAV  OAT  108.35  3.000
 E7C  OAD  CAV  OAT  123.52  3.000
 E7C  CAY  CAX  OAF  128.85  3.000
 E7C  CAY  CAX  CAV  109.56  3.000
 E7C  OAF  CAX  CAV  121.59  3.000
 E7C  H19  OAF  CAX  110.21  3.000
 E7C  CBC  CAY  CAX  128.72  3.000
 E7C  CBC  CAY  CBE  124.42  3.000
 E7C  CAX  CAY  CBE  106.76  3.000
 E7C  CAO  CBC  CAN  117.31  3.000
 E7C  CAN  CBC  CAY  122.46  3.000
 E7C  CAO  CBC  CAY  120.17  3.000
 E7C  H20  CAN  CAJ  117.01  3.000
 E7C  H20  CAN  CBC  121.35  3.000
 E7C  CAJ  CAN  CBC  121.64  3.000
 E7C  H21  CAJ  CAZ  120.45  3.000
 E7C  H21  CAJ  CAN  119.42  3.000
 E7C  CAZ  CAJ  CAN  120.13  3.000
 E7C  CAK  CAZ  OAG  117.89  3.000
 E7C  OAG  CAZ  CAJ  122.97  3.000
 E7C  CAK  CAZ  CAJ  119.14  3.000
 E7C  H22  OAG  CAZ  110.66  3.000
 E7C  H23  CAK  CAO  119.99  3.000
 E7C  H23  CAK  CAZ  119.82  3.000
 E7C  CAO  CAK  CAZ  120.19  3.000
 E7C  H24  CAO  CAK  118.14  3.000
 E7C  H24  CAO  CBC  120.23  3.000
 E7C  CAK  CAO  CBC  121.59  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
 E7C  CONST_01  CAM  CAL  CBA  CBD     0.00   0.0  0
 E7C  CONST_02  CAM  CBB  CAP  CBD     0.00   0.0  0
 E7C  CONST_03  CAL  CBA  CBD  CAP     0.00   0.0  0
 E7C  CONST_04  CAL  CAM  CBB  CAP     0.00   0.0  0
 E7C  CONST_05  CBB  CAM  CAL  CBA     0.00   0.0  0
 E7C  CONST_06  CBB  CAP  CBD  CBA     0.00   0.0  0
 E7C  CONST_07  CAZ  CAK  CAO  CBC     0.00   0.0  0
 E7C  CONST_08  CAZ  CAJ  CAN  CBC     0.00   0.0  0
 E7C  CONST_09  CAK  CAO  CBC  CAN     0.00   0.0  0
 E7C  CONST_10  CAK  CAZ  CAJ  CAN     0.00   0.0  0
 E7C  CONST_11  CAO  CBC  CAN  CAJ     0.00   0.0  0
 E7C  CONST_12  CAO  CAK  CAZ  CAJ     0.00   0.0  0
 E7C  CONST_13  CAK  CAO  CBC  CAY   180.00   0.0  0
 E7C  CONST_14  CAJ  CAN  CBC  CAY   180.00   0.0  0
 E7C  CONST_15  CAL  CBA  CBD  CAQ   180.00   0.0  0
 E7C  CONST_16  CBB  CAP  CBD  CAQ   180.00   0.0  0
 E7C  CONST_17  CAR  CBB  CAP  CBD   180.00   0.0  0
 E7C  CONST_18  OAH  CBA  CBD  CAP   180.00   0.0  0
 E7C  CONST_19  CAM  CAL  CBA  OAH   180.00   0.0  0
 E7C  CONST_20  CAR  CBB  CAM  CAL   180.00   0.0  0
 E7C  CONST_21  OAG  CAZ  CAJ  CAN   180.00   0.0  0
 E7C  CONST_22  CAO  CAK  CAZ  OAG   180.00   0.0  0
 E7C  CONST_23  H12  CAL  CBA  CBD   180.00   0.0  0
 E7C  CONST_24  H13  CAM  CBB  CAP   180.00   0.0  0
 E7C  CONST_25  H13  CAM  CAL  CBA   180.00   0.0  0
 E7C  CONST_26  H10  CAP  CBD  CBA   180.00   0.0  0
 E7C  CONST_27  H10  CAP  CBB  CAM   180.00   0.0  0
 E7C  CONST_28  H12  CAL  CAM  CBB   180.00   0.0  0
 E7C  CONST_29  H24  CAO  CBC  CAY     0.00   0.0  0
 E7C  CONST_30  H20  CAN  CBC  CAY     0.00   0.0  0
 E7C  CONST_31  H23  CAK  CAO  CBC   180.00   0.0  0
 E7C  CONST_32  H21  CAJ  CAN  CBC   180.00   0.0  0
 E7C  CONST_33  H24  CAO  CBC  CAN   180.00   0.0  0
 E7C  CONST_34  H23  CAK  CAZ  CAJ   180.00   0.0  0
 E7C  CONST_35  H24  CAO  CAK  CAZ   180.00   0.0  0
 E7C  CONST_36  H20  CAN  CAJ  CAZ   180.00   0.0  0
 E7C  CONST_37  H21  CAJ  CAZ  CAK   180.00   0.0  0
 E7C  CONST_38  H20  CAN  CBC  CAO   180.00   0.0  0
 E7C  Var_01    CAX  CAV  OAT  CBE    -2.85  30.0  1
 E7C  Var_02    CAV  CAX  CAY  CBE     1.22  30.0  1
 E7C  Var_03    CAO  CBC  CAY  CBE  -148.78  30.0  2
 E7C  Var_04    CAN  CBC  CAY  CBE    28.30  30.0  2
 E7C  Var_05    CAY  CAX  CAV  OAT     0.95  30.0  1
 E7C  Var_06    CBC  CAY  CAX  CAV  -175.13  30.0  1
 E7C  Var_07    CAO  CBC  CAY  CAX    26.99  30.0  2
 E7C  Var_08    CAN  CBC  CAY  CAX  -155.94  30.0  2
 E7C  Var_09    CBE  CAR  CBB  CAP   -96.90  30.0  2
 E7C  Var_10    CBE  CAR  CBB  CAM    81.37  30.0  2
 E7C  Var_11    OAD  CAV  OAT  CBE   177.74  30.0  1
 E7C  Var_12    OAF  CAX  CAY  CBE  -179.15  30.0  1
 E7C  Var_13    OAF  CAX  CAV  OAT  -178.71  30.0  1
 E7C  Var_14    CAY  CAX  CAV  OAD  -179.68  30.0  1
 E7C  Var_15    CBC  CAY  CAX  OAF     4.50  30.0  1
 E7C  Var_16    CBA  CBD  CAQ  CAI    57.47  30.0  2
 E7C  Var_17    CAP  CBD  CAQ  CAI  -124.36  30.0  2
 E7C  Var_18    OAF  CAX  CAV  OAD     0.66  30.0  1
 E7C  Var_19    H8   CAQ  CBD  CAP   111.15  30.0  2
 E7C  Var_20    H9   CAQ  CBD  CAP    -3.61  30.0  2
 E7C  Var_21    H14  CAR  CBB  CAP    23.91  30.0  2
 E7C  Var_22    H15  CAR  CBB  CAP   141.48  30.0  2
 E7C  Var_23    H8   CAQ  CBD  CBA   -67.03  30.0  2
 E7C  Var_24    H9   CAQ  CBD  CBA   178.22  30.0  2
 E7C  Var_25    H14  CAR  CBB  CAM  -157.83  30.0  2
 E7C  Var_26    H15  CAR  CBB  CAM   -40.25  30.0  2
 E7C  Var_27    CBD  CAQ  CAI  CAU  -126.80  30.0  1
 E7C  Var_28    CAA  OAS  CAW  CBE  -179.85  30.0  1
 E7C  Var_29    H7   CAI  CAQ  CBD    53.32  30.0  3
 E7C  Var_30    CAQ  CAI  CAU  CAB  -179.83   0.0  2
 E7C  Var_31    CAQ  CAI  CAU  CAC    -0.21   0.0  2
 E7C  Var_32    CAA  OAS  CAW  OAE     0.74  30.0  1
 E7C  Var_33    H7   CAI  CAU  CAB     0.05   0.0  2
 E7C  Var_34    H7   CAI  CAU  CAC   179.67   0.0  2
 E7C  Var_35    H4   CAC  CAU  CAB   179.93  30.0  3
 E7C  Var_36    H5   CAC  CAU  CAB   -58.29  30.0  3
 E7C  Var_37    H6   CAC  CAU  CAB    58.86  30.0  3
 E7C  Var_38    H8   CAQ  CAI  CAU    -3.32  30.0  1
 E7C  Var_39    H9   CAQ  CAI  CAU   112.92  30.0  1
 E7C  Var_40    H1   CAB  CAU  CAC   178.93  30.0  3
 E7C  Var_41    H2   CAB  CAU  CAC   -60.17  30.0  3
 E7C  Var_42    H3   CAB  CAU  CAC    57.73  30.0  3
 E7C  Var_43    H4   CAC  CAU  CAI     0.29  30.0  3
 E7C  Var_44    H5   CAC  CAU  CAI   122.07  30.0  3
 E7C  Var_45    H6   CAC  CAU  CAI  -120.78  30.0  3
 E7C  Var_46    H1   CAB  CAU  CAI    -1.42  30.0  3
 E7C  Var_47    H2   CAB  CAU  CAI   119.49  30.0  3
 E7C  Var_48    H3   CAB  CAU  CAI  -122.61  30.0  3
 E7C  Var_49    H16  CAA  OAS  CAW   179.89  30.0  3
 E7C  Var_50    H17  CAA  OAS  CAW   -61.15  30.0  3
 E7C  Var_51    H18  CAA  OAS  CAW    61.05  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
 E7C  chir_01  CBE  OAT  CAR  CAY  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
 E7C  plan-1  CAQ  0.020
 E7C  plan-1  CBD  0.020
 E7C  plan-1  CAP  0.020
 E7C  plan-1  CBA  0.020
 E7C  plan-1  OAH  0.020
 E7C  plan-1  CAL  0.020
 E7C  plan-1  CAM  0.020
 E7C  plan-1  CBB  0.020
 E7C  plan-1  CAR  0.020
 E7C  plan-1  H10  0.020
 E7C  plan-1  H12  0.020
 E7C  plan-1  H13  0.020
 E7C  plan-2  CAY  0.020
 E7C  plan-2  CBC  0.020
 E7C  plan-2  CAN  0.020
 E7C  plan-2  CAJ  0.020
 E7C  plan-2  CAZ  0.020
 E7C  plan-2  OAG  0.020
 E7C  plan-2  CAK  0.020
 E7C  plan-2  CAO  0.020
 E7C  plan-2  H20  0.020
 E7C  plan-2  H21  0.020
 E7C  plan-2  H23  0.020
 E7C  plan-2  H24  0.020
 E7C  plan-3  CAB  0.020
 E7C  plan-3  CAU  0.020
 E7C  plan-3  CAC  0.020
 E7C  plan-3  CAI  0.020
 E7C  plan-3  CAQ  0.020
 E7C  plan-3  H7   0.020
 E7C  plan-4  OAT  0.020
 E7C  plan-4  CAV  0.020
 E7C  plan-4  OAD  0.020
 E7C  plan-4  CAX  0.020
 E7C  plan-5  CBE  0.020
 E7C  plan-5  CAW  0.020
 E7C  plan-5  OAE  0.020
 E7C  plan-5  OAS  0.020

