# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:08:29 2022
#   Inital geometry file: a 145 line input string
#   Ligand name: (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO
#
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
 1TA  1TA  (4aS,4bR,5S,6aS,6bS,9aR,10aS,10bS)-4b-fluoro-5-hydroxy-6b-(hydroxyacetyl)-4a,6a,8,8-tetramethyl-4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12-dodecahydro-2H,8H-naphtho[2',1':4,5]indeno[1,2-d][1,3]dioxol-2-one  ligand  62  31  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1TA
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
 1TA  C02   C  C     0   0.399  -5.2830   0.7109   1.3408
 1TA  C03   C  C1    0  -0.382  -4.7577  -0.6115   1.6951
 1TA  C04   C  C1    0  -0.118  -3.7780  -1.1800   0.9937
 1TA  C05   C  CT    0  -0.292  -3.1440  -0.5712  -0.2172
 1TA  C06   C  CH3   0  -0.654  -3.4578  -1.5165  -1.4017
 1TA  C07   C  C     0   0.267  -3.7180   0.7848  -0.5527
 1TA  C08   C  CH2   0  -0.511  -3.1149   1.4637  -1.7387
 1TA  C09   C  CH2   0  -0.421  -1.6023   1.6040  -1.5768
 1TA  C10   C  CH1   0  -0.303  -0.9200   0.2970  -1.1688
 1TA  C11   C  CT    0   0.427  -1.6190  -0.3329   0.0460
 1TA  C13   C  CH1   0   0.007  -0.8640  -1.5293   0.6625
 1TA  C15   C  CH2   0  -0.469   0.6368  -1.2580   0.8459
 1TA  C16   C  CT    0  -0.102   1.3092  -0.7159  -0.4126
 1TA  C17   C  CH3   0  -0.700   1.3705  -1.7713  -1.5249
 1TA  C18   C  CH1   0  -0.205   0.5440   0.5466  -0.8372
 1TA  C19   C  CH2   0  -0.467   1.4478   1.1757  -1.8862
 1TA  C20   C  CR15  0   0.040   2.8282   1.0565  -1.2379
 1TA  C21   C  CR5   0   0.111   2.7424  -0.1163  -0.2104
 1TA  C23   C  CR5   0   0.463   3.4557   1.7879   0.8601
 1TA  C24   C  CH3   0  -0.686   4.9739   1.6914   0.9685
 1TA  C25   C  CH3   0  -0.682   2.8818   2.7474   1.8820
 1TA  C27   C  C     0   0.352   3.8553  -1.1524  -0.3442
 1TA  C28   C  CH2   0  -0.247   4.2143  -1.9160   0.9079
 1TA  C31   C  C1    0  -0.473  -4.6979   1.3475   0.1643
 1TA  F12   F  F     0  -0.380  -1.5937   0.6305   1.0700
 1TA  O01   O  O     0  -0.452  -6.1691   1.2461   1.9933
 1TA  O14   O  OH1   0  -0.655  -1.1204  -2.6688  -0.1187
 1TA  O22   O  O     0  -0.506   2.8417   0.5238   1.0382
 1TA  O26   O  O     0  -0.508   3.0685   2.1926  -0.4293
 1TA  O29   O  OH1   0  -0.657   5.0810  -2.9570   0.5724
 1TA  O30   O  O     0  -0.377   4.4118  -1.3646  -1.3933
 1TA  H031  H  H     0   0.264  -5.1996  -1.1176   2.5454
 1TA  H041  H  H     0   0.289  -3.4360  -2.1724   1.2645
 1TA  H062  H  HCH3  0   0.246  -4.5210  -1.4477  -1.6341
 1TA  H063  H  HCH3  0   0.247  -2.9050  -1.2523  -2.3006
 1TA  H061  H  HCH3  0   0.265  -3.2282  -2.5490  -1.1607
 1TA  H081  H  HCH2  0   0.258  -3.3345   0.8845  -2.6409
 1TA  H082  H  HCH2  0   0.264  -3.5688   2.4450  -1.8841
 1TA  H092  H  HCH2  0   0.255  -1.1735   1.9550  -2.5167
 1TA  H091  H  HCH2  0   0.236  -1.3930   2.3742  -0.8304
 1TA  H101  H  HCH1  0   0.257  -0.9936  -0.4058  -2.0040
 1TA  H131  H  HCH1  0   0.240  -1.2751  -1.6694   1.6725
 1TA  H152  H  HCH2  0   0.256   0.7483  -0.5384   1.6583
 1TA  H151  H  HCH2  0   0.250   1.1007  -2.1886   1.1920
 1TA  H172  H  HCH3  0   0.263   0.3830  -2.0419  -1.8844
 1TA  H171  H  HCH3  0   0.241   1.9510  -1.4433  -2.3860
 1TA  H173  H  HCH3  0   0.237   1.8275  -2.6938  -1.1601
 1TA  H181  H  HCH1  0   0.249   0.5539   1.2218   0.0267
 1TA  H192  H  HCH2  0   0.240   1.4172   0.6260  -2.8290
 1TA  H191  H  HCH2  0   0.261   1.2102   2.2165  -2.1092
 1TA  H201  H  HCR5  0   0.250   3.6304   0.9268  -1.9685
 1TA  H241  H  HCH3  0   0.238   5.4082   1.0361   0.2111
 1TA  H243  H  HCH3  0   0.248   5.4196   2.6774   0.8354
 1TA  H242  H  HCH3  0   0.239   5.2682   1.3196   1.9500
 1TA  H251  H  HCH3  0   0.239   3.1555   2.4407   2.8911
 1TA  H253  H  HCH3  0   0.240   3.2742   3.7513   1.7222
 1TA  H252  H  HCH3  0   0.244   1.7944   2.7844   1.8115
 1TA  H282  H  HCH2  0   0.250   4.6595  -1.2080   1.6200
 1TA  H281  H  HCH2  0   0.239   3.2877  -2.2678   1.3832
 1TA  H311  H  H     0   0.253  -5.0898   2.3203  -0.1131
 1TA  H141  H  HOH1  0   0.460  -0.6277  -3.4058   0.2560
 1TA  H291  H  HOH1  0   0.464   5.3168  -3.4144   1.3845

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
 1TA  O26  C20   single  1.415  0.020  1.415
 1TA  O26  C23   single  1.406  0.020  1.406
 1TA  C24  C23   single  1.525  0.020  1.525
 1TA  C25  C23   single  1.515  0.020  1.515
 1TA  C20  C19   single  1.530  0.020  1.530
 1TA  C20  C21   single  1.562  0.020  1.562
 1TA  C23  O22   single  1.417  0.020  1.417
 1TA  C19  C18   single  1.521  0.020  1.521
 1TA  O30  C27   double  1.206  0.020  1.206
 1TA  O22  C21   single  1.407  0.020  1.407
 1TA  C09  C08   single  1.528  0.020  1.528
 1TA  C09  C10   single  1.530  0.020  1.530
 1TA  C21  C27   single  1.526  0.020  1.526
 1TA  C21  C16   single  1.567  0.020  1.567
 1TA  C18  C10   single  1.522  0.020  1.522
 1TA  C18  C16   single  1.536  0.020  1.536
 1TA  C27  C28   single  1.510  0.020  1.510
 1TA  C08  C07   single  1.494  0.020  1.494
 1TA  C10  C11   single  1.537  0.020  1.537
 1TA  C16  C17   single  1.534  0.020  1.534
 1TA  C16  C15   single  1.526  0.020  1.526
 1TA  C28  O29   single  1.395  0.020  1.395
 1TA  F12  C11   single  1.406  0.020  1.406
 1TA  C07  C31   double  1.338  0.020  1.338
 1TA  C07  C05   single  1.510  0.020  1.510
 1TA  C11  C05   single  1.566  0.020  1.566
 1TA  C11  C13   single  1.543  0.020  1.543
 1TA  C15  C13   single  1.536  0.020  1.536
 1TA  C31  C02   single  1.460  0.020  1.460
 1TA  C05  C06   single  1.548  0.020  1.548
 1TA  C05  C04   single  1.496  0.020  1.496
 1TA  C13  O14   single  1.405  0.020  1.405
 1TA  C02  O01   double  1.224  0.020  1.224
 1TA  C02  C03   single  1.466  0.020  1.466
 1TA  C04  C03   double  1.332  0.020  1.332
 1TA  C03  H031  single  0.930  0.020  1.080
 1TA  C04  H041  single  0.930  0.020  1.080
 1TA  C06  H062  single  0.970  0.020  1.090
 1TA  C06  H063  single  0.970  0.020  1.090
 1TA  C06  H061  single  0.970  0.020  1.090
 1TA  C08  H081  single  0.970  0.020  1.090
 1TA  C08  H082  single  0.970  0.020  1.090
 1TA  C09  H092  single  0.970  0.020  1.090
 1TA  C09  H091  single  0.970  0.020  1.090
 1TA  C10  H101  single  0.970  0.020  1.090
 1TA  C13  H131  single  0.970  0.020  1.090
 1TA  C15  H152  single  0.970  0.020  1.090
 1TA  C15  H151  single  0.970  0.020  1.090
 1TA  C17  H172  single  0.970  0.020  1.090
 1TA  C17  H171  single  0.970  0.020  1.090
 1TA  C17  H173  single  0.970  0.020  1.090
 1TA  C18  H181  single  0.970  0.020  1.090
 1TA  C19  H192  single  0.970  0.020  1.090
 1TA  C19  H191  single  0.970  0.020  1.090
 1TA  C20  H201  single  0.970  0.020  1.090
 1TA  C24  H241  single  0.970  0.020  1.090
 1TA  C24  H243  single  0.970  0.020  1.090
 1TA  C24  H242  single  0.970  0.020  1.090
 1TA  C25  H251  single  0.970  0.020  1.090
 1TA  C25  H253  single  0.970  0.020  1.090
 1TA  C25  H252  single  0.970  0.020  1.090
 1TA  C28  H282  single  0.970  0.020  1.090
 1TA  C28  H281  single  0.970  0.020  1.090
 1TA  C31  H311  single  0.930  0.020  1.080
 1TA  O14  H141  single  0.850  0.020  0.980
 1TA  O29  H291  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
 1TA  O01   C02  C31   121.95  3.000
 1TA  O01   C02  C03   121.67  3.000
 1TA  C31   C02  C03   116.39  3.000
 1TA  H031  C03  C04   120.91  3.000
 1TA  H031  C03  C02   117.69  3.000
 1TA  C04   C03  C02   121.40  3.000
 1TA  H041  C04  C05   116.16  3.000
 1TA  H041  C04  C03   119.42  3.000
 1TA  C05   C04  C03   124.33  3.000
 1TA  C11   C05  C07   105.72  3.000
 1TA  C11   C05  C06   114.78  3.000
 1TA  C07   C05  C06   107.54  3.000
 1TA  C06   C05  C04   106.55  3.000
 1TA  C11   C05  C04   109.79  3.000
 1TA  C07   C05  C04   112.59  3.000
 1TA  H061  C06  H063  107.89  3.000
 1TA  H061  C06  H062  108.29  3.000
 1TA  H063  C06  H062  107.70  3.000
 1TA  H061  C06  C05   111.62  3.000
 1TA  H063  C06  C05   112.40  3.000
 1TA  H062  C06  C05   108.80  3.000
 1TA  C31   C07  C08   122.00  3.000
 1TA  C31   C07  C05   122.47  3.000
 1TA  C08   C07  C05   115.53  3.000
 1TA  H082  C08  H081  106.42  3.000
 1TA  H082  C08  C09   110.09  3.000
 1TA  H081  C08  C09   109.55  3.000
 1TA  H082  C08  C07   110.28  3.000
 1TA  H081  C08  C07   109.45  3.000
 1TA  C09   C08  C07   110.94  3.000
 1TA  H091  C09  H092  106.64  3.000
 1TA  H091  C09  C10   109.55  3.000
 1TA  H092  C09  C10   109.23  3.000
 1TA  H091  C09  C08   109.07  3.000
 1TA  H092  C09  C08   109.11  3.000
 1TA  C10   C09  C08   113.04  3.000
 1TA  H101  C10  C18   109.66  3.000
 1TA  H101  C10  C11   108.04  3.000
 1TA  C18   C10  C11   109.43  3.000
 1TA  H101  C10  C09   108.37  3.000
 1TA  C11   C10  C09   110.99  3.000
 1TA  C18   C10  C09   110.31  3.000
 1TA  F12   C11  C13   103.38  3.000
 1TA  C13   C11  C10   114.27  3.000
 1TA  F12   C11  C10   106.66  3.000
 1TA  C13   C11  C05   115.19  3.000
 1TA  F12   C11  C05   104.14  3.000
 1TA  C10   C11  C05   111.87  3.000
 1TA  H131  C13  O14   109.83  3.000
 1TA  H131  C13  C15   106.15  3.000
 1TA  O14   C13  C15   112.82  3.000
 1TA  H131  C13  C11   106.43  3.000
 1TA  O14   C13  C11   108.50  3.000
 1TA  C15   C13  C11   112.88  3.000
 1TA  H151  C15  H152  106.36  3.000
 1TA  H151  C15  C16   112.06  3.000
 1TA  H152  C15  C16   109.55  3.000
 1TA  H151  C15  C13   107.54  3.000
 1TA  H152  C15  C13   107.77  3.000
 1TA  C16   C15  C13   113.25  3.000
 1TA  C21   C16  C18   100.18  3.000
 1TA  C18   C16  C17   112.63  3.000
 1TA  C21   C16  C17   108.68  3.000
 1TA  C17   C16  C15   111.77  3.000
 1TA  C18   C16  C15   107.48  3.000
 1TA  C21   C16  C15   115.63  3.000
 1TA  H173  C17  H171  107.18  3.000
 1TA  H173  C17  H172  106.31  3.000
 1TA  H171  C17  H172  107.35  3.000
 1TA  H173  C17  C16   110.83  3.000
 1TA  H171  C17  C16   112.79  3.000
 1TA  H172  C17  C16   112.05  3.000
 1TA  H181  C18  C19   106.46  3.000
 1TA  H181  C18  C16   106.49  3.000
 1TA  C19   C18  C16   103.57  3.000
 1TA  H181  C18  C10   106.34  3.000
 1TA  C16   C18  C10   113.87  3.000
 1TA  C19   C18  C10   119.29  3.000
 1TA  H191  C19  H192  107.32  3.000
 1TA  H191  C19  C20   110.96  3.000
 1TA  H192  C19  C20   110.61  3.000
 1TA  H191  C19  C18   113.97  3.000
 1TA  H192  C19  C18   111.76  3.000
 1TA  C20   C19  C18   102.22  3.000
 1TA  H201  C20  O26   110.66  3.000
 1TA  H201  C20  C21   113.02  3.000
 1TA  O26   C20  C21   103.67  3.000
 1TA  H201  C20  C19   112.85  3.000
 1TA  C21   C20  C19   106.72  3.000
 1TA  O26   C20  C19   109.44  3.000
 1TA  O22   C21  C27   109.59  3.000
 1TA  C27   C21  C20   114.33  3.000
 1TA  O22   C21  C20   103.80  3.000
 1TA  C27   C21  C16   113.32  3.000
 1TA  O22   C21  C16   110.69  3.000
 1TA  C20   C21  C16   104.64  3.000
 1TA  O26   C23  O22   104.65  3.000
 1TA  O22   C23  C25   108.44  3.000
 1TA  O26   C23  C25   109.40  3.000
 1TA  O22   C23  C24   111.47  3.000
 1TA  C25   C23  C24   111.67  3.000
 1TA  O26   C23  C24   110.95  3.000
 1TA  H242  C24  H243  107.94  3.000
 1TA  H242  C24  H241  108.21  3.000
 1TA  H243  C24  H241  107.19  3.000
 1TA  H242  C24  C23   110.75  3.000
 1TA  H243  C24  C23   109.94  3.000
 1TA  H241  C24  C23   112.62  3.000
 1TA  H252  C25  H253  108.56  3.000
 1TA  H252  C25  H251  108.66  3.000
 1TA  H253  C25  H251  107.74  3.000
 1TA  H252  C25  C23   110.84  3.000
 1TA  H253  C25  C23   110.38  3.000
 1TA  H251  C25  C23   110.57  3.000
 1TA  O30   C27  C28   121.50  3.000
 1TA  C28   C27  C21   116.35  3.000
 1TA  O30   C27  C21   122.14  3.000
 1TA  H281  C28  H282  105.52  3.000
 1TA  H281  C28  O29   112.88  3.000
 1TA  H282  C28  O29   112.65  3.000
 1TA  H281  C28  C27   108.66  3.000
 1TA  H282  C28  C27   107.94  3.000
 1TA  O29   C28  C27   109.00  3.000
 1TA  H311  C31  C07   120.30  3.000
 1TA  H311  C31  C02   116.89  3.000
 1TA  C07   C31  C02   122.81  3.000
 1TA  H141  O14  C13   108.12  3.000
 1TA  C23   O22  C21   108.97  3.000
 1TA  C23   O26  C20   109.86  3.000
 1TA  H291  O29  C28   107.70  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
 1TA  Var_01  C08   C07  C31  C02  -178.84  30.0  1
 1TA  Var_02  C05   C04  C03  C02    -1.55  30.0  1
 1TA  Var_03  C07   C31  C02  C03    -1.17  30.0  1
 1TA  Var_04  C31   C02  C03  C04     1.48  30.0  1
 1TA  Var_05  C09   C08  C07  C05   -55.98  30.0  1
 1TA  Var_06  C10   C09  C08  C07    49.35  30.0  1
 1TA  Var_07  O22   C23  O26  C20   -27.91  30.0  1
 1TA  Var_08  O26   C23  O22  C21    30.93  30.0  1
 1TA  Var_09  H241  C24  C23  O22    60.97  30.0  3
 1TA  Var_10  H251  C25  C23  O22    65.38  30.0  3
 1TA  Var_11  O29   C28  C27  C21   170.54  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
 1TA  chir_01  C05  C11  C07  C04  positiv
 1TA  chir_02  C10  C11  C18  C09  positiv
 1TA  chir_03  C11  C10  C05  C13  negativ
 1TA  chir_04  C13  O14  C11  C15  positiv
 1TA  chir_05  C16  C18  C21  C15  negativ
 1TA  chir_06  C18  C16  C10  C19  positiv
 1TA  chir_07  C20  O26  C21  C19  negativ
 1TA  chir_08  C21  C16  O22  C20  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
 1TA  plan-1  C02  0.020
 1TA  plan-1  C03  0.020
 1TA  plan-1  C31  0.020
 1TA  plan-1  O01  0.020
 1TA  plan-2  C21  0.020
 1TA  plan-2  C27  0.020
 1TA  plan-2  C28  0.020
 1TA  plan-2  O30  0.020

