# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 00:26:51 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1
#
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
 RDC  RDC  (1aR,2Z,4E,14R,15aR)-8-chloro-9,11-dihydroxy-14-methyl-1a,14,15,15a-tetrahydro-6H-oxireno[e][2]benzoxacyclotetradecine-6,12(7H)-dione  ligand  42  25  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_RDC
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
 RDC  C1    C   C     0   0.579  -1.1081  -0.2382  -0.3320
 RDC  C2    C   CR6   0  -0.250  -1.0585   0.0079   1.1270
 RDC  C3    C   CR6   0   0.390  -2.2115  -0.1019   1.9204
 RDC  C4    C   CR16  0  -0.499  -2.1078  -0.0608   3.3064
 RDC  C5    C   CR6   0   0.464  -0.8792   0.1237   3.9119
 RDC  C6    C   CR6   0  -0.268   0.2638   0.2946   3.1172
 RDC  C7    C   CR6   0   0.275   0.1900   0.2477   1.7378
 RDC  C8    C   CH2   0  -0.706   1.4041   0.5453   0.9008
 RDC  C9    C   C     0   0.432   2.2242  -0.6791   0.5506
 RDC  C10   C   C1    0  -0.362   2.9172  -0.7404  -0.7456
 RDC  C11   C   C1    0  -0.197   2.5053  -0.0763  -1.8342
 RDC  C12   C   C1    0  -0.217   3.0061  -0.2944  -3.1753
 RDC  C13   C   C1    0  -0.260   2.3142   0.0706  -4.2603
 RDC  C14   C   CH1   0  -0.077   0.9913   0.7518  -4.2265
 RDC  C15   C   CH1   0  -0.006  -0.2237   0.0771  -3.7568
 RDC  C16   C   CH2   0  -0.512  -1.3937   0.8590  -3.1881
 RDC  C17   C   CH1   0   0.004  -2.4392   0.1274  -2.3374
 RDC  C18   C   CH3   0  -0.703  -2.7478  -1.2999  -2.7433
 RDC  O1    O   O2    0  -0.505  -2.2028   0.2511  -0.9041
 RDC  O2    O   O     0  -0.421  -0.2498  -0.8301  -0.9364
 RDC  O3    O   OH1   0  -0.620  -3.4419  -0.2887   1.4306
 RDC  O4    O   OH1   0  -0.600  -0.7260   0.1694   5.2350
 RDC  CL1   CL  CL    0  -0.100   1.7595   0.5865   3.9370
 RDC  O5    O   O     0  -0.409   2.3424  -1.5860   1.3499
 RDC  O6    O   O2    0  -0.486   0.0309   0.2652  -5.1463
 RDC  H4    H   HCR6  0   0.295  -3.0028  -0.1713   3.9078
 RDC  H81   H   HCH2  0   0.312   2.0811   1.2008   1.4563
 RDC  H82   H   HCH2  0   0.286   1.1231   1.1221   0.0243
 RDC  H10   H   H     0   0.267   3.7065  -1.4819  -0.8223
 RDC  H11   H   H     0   0.264   1.6916   0.6296  -1.7471
 RDC  H12   H   H     0   0.266   3.9454  -0.8234  -3.2925
 RDC  H13   H   H     0   0.275   2.7215  -0.1353  -5.2445
 RDC  H14   H   HCH1  0   0.275   1.0272   1.8403  -4.1482
 RDC  H15   H   HCH1  0   0.266  -0.1066  -0.9529  -3.4352
 RDC  H161  H   HCH2  0   0.277  -1.9461   1.2631  -4.0401
 RDC  H162  H   HCH2  0   0.270  -1.0469   1.7361  -2.6354
 RDC  H17   H   HCH1  0   0.274  -3.3573   0.7053  -2.4333
 RDC  H181  H   HCH3  0   0.249  -1.9022  -1.9759  -2.6449
 RDC  H182  H   HCH3  0   0.255  -3.5740  -1.6938  -2.1516
 RDC  H183  H   HCH3  0   0.253  -3.0615  -1.3047  -3.7877
 RDC  HO3   H   HOH1  0   0.481  -3.4554  -0.1368   0.4746
 RDC  HO4   H   HOH1  0   0.488  -1.5716   0.0323   5.6794

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
 RDC  C1   C2    single    1.481  0.020  1.481
 RDC  C1   O1    single    1.329  0.020  1.329
 RDC  C1   O2    double    1.205  0.020  1.205
 RDC  C2   C3    single    1.404  0.020  1.404
 RDC  C2   C7    aromatic  1.410  0.020  1.410
 RDC  C3   C4    aromatic  1.390  0.020  1.390
 RDC  C3   O3    single    1.337  0.020  1.337
 RDC  C4   C5    aromatic  1.382  0.020  1.382
 RDC  C4   H4    single    0.930  0.020  1.080
 RDC  C5   C6    aromatic  1.403  0.020  1.403
 RDC  C5   O4    single    1.333  0.020  1.333
 RDC  C6   C7    single    1.382  0.020  1.382
 RDC  C6   CL1   single    1.730  0.020  1.730
 RDC  C7   C8    single    1.504  0.020  1.504
 RDC  C8   C9    single    1.515  0.020  1.515
 RDC  C8   H81   single    0.970  0.020  1.090
 RDC  C8   H82   single    0.970  0.020  1.090
 RDC  C9   C10   single    1.471  0.020  1.471
 RDC  C9   O5    double    1.215  0.020  1.215
 RDC  C10  C11   double    1.340  0.020  1.340
 RDC  C10  H10   single    0.930  0.020  1.080
 RDC  C11  C12   single    1.448  0.020  1.448
 RDC  C11  H11   single    0.930  0.020  1.080
 RDC  C12  C13   double    1.338  0.020  1.338
 RDC  C12  H12   single    0.930  0.020  1.080
 RDC  C13  C14   single    1.488  0.020  1.488
 RDC  C13  H13   single    0.930  0.020  1.080
 RDC  C14  C15   single    1.467  0.020  1.467
 RDC  C14  O6    single    1.416  0.020  1.416
 RDC  C14  H14   single    0.970  0.020  1.090
 RDC  C15  C16   single    1.518  0.020  1.518
 RDC  C15  O6    single    1.425  0.020  1.425
 RDC  C15  H15   single    0.970  0.020  1.090
 RDC  C16  C17   single    1.534  0.020  1.534
 RDC  C16  H161  single    0.970  0.020  1.090
 RDC  C16  H162  single    0.970  0.020  1.090
 RDC  C17  C18   single    1.516  0.020  1.516
 RDC  C17  O1    single    1.458  0.020  1.458
 RDC  C17  H17   single    0.970  0.020  1.090
 RDC  C18  H181  single    0.970  0.020  1.090
 RDC  C18  H182  single    0.970  0.020  1.090
 RDC  C18  H183  single    0.970  0.020  1.090
 RDC  O3   HO3   single    0.850  0.020  0.980
 RDC  O4   HO4   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
 RDC  O2    C1   O1    123.49  3.000
 RDC  O2    C1   C2    123.50  3.000
 RDC  O1    C1   C2    113.00  3.000
 RDC  C7    C2   C3    119.71  3.000
 RDC  C7    C2   C1    118.99  3.000
 RDC  C3    C2   C1    121.09  3.000
 RDC  O3    C3   C4    115.96  3.000
 RDC  O3    C3   C2    124.02  3.000
 RDC  C4    C3   C2    119.98  3.000
 RDC  H4    C4   C5    120.30  3.000
 RDC  H4    C4   C3    119.24  3.000
 RDC  C5    C4   C3    120.46  3.000
 RDC  O4    C5   C6    117.69  3.000
 RDC  O4    C5   C4    122.80  3.000
 RDC  C6    C5   C4    119.50  3.000
 RDC  CL1   C6   C7    121.64  3.000
 RDC  CL1   C6   C5    117.16  3.000
 RDC  C7    C6   C5    121.19  3.000
 RDC  C8    C7   C6    120.37  3.000
 RDC  C8    C7   C2    120.47  3.000
 RDC  C6    C7   C2    119.02  3.000
 RDC  H82   C8   H81   104.58  3.000
 RDC  H82   C8   C9    112.51  3.000
 RDC  H81   C8   C9    105.47  3.000
 RDC  H82   C8   C7    110.20  3.000
 RDC  H81   C8   C7    109.60  3.000
 RDC  C9    C8   C7    113.93  3.000
 RDC  O5    C9   C10   120.19  3.000
 RDC  O5    C9   C8    120.27  3.000
 RDC  C10   C9   C8    119.51  3.000
 RDC  H10   C10  C11   120.30  3.000
 RDC  H10   C10  C9    115.67  3.000
 RDC  C11   C10  C9    123.39  3.000
 RDC  H11   C11  C12   115.68  3.000
 RDC  H11   C11  C10   119.32  3.000
 RDC  C12   C11  C10   124.85  3.000
 RDC  H12   C12  C13   119.58  3.000
 RDC  H12   C12  C11   118.24  3.000
 RDC  C13   C12  C11   122.09  3.000
 RDC  H13   C13  C14   116.18  3.000
 RDC  H13   C13  C12   119.33  3.000
 RDC  C14   C13  C12   124.49  3.000
 RDC  H14   C14  O6    114.30  3.000
 RDC  H14   C14  C15   117.57  3.000
 RDC  O6    C14  C15    59.22  3.000
 RDC  H14   C14  C13   115.39  3.000
 RDC  O6    C14  C13   115.52  3.000
 RDC  C15   C14  C13   122.20  3.000
 RDC  H15   C15  O6    113.26  3.000
 RDC  H15   C15  C16   117.45  3.000
 RDC  O6    C15  C16   115.79  3.000
 RDC  H15   C15  C14   116.23  3.000
 RDC  O6    C15  C14    58.61  3.000
 RDC  C16   C15  C14   121.43  3.000
 RDC  H162  C16  H161  104.94  3.000
 RDC  H162  C16  C17   108.58  3.000
 RDC  H161  C16  C17   105.32  3.000
 RDC  H162  C16  C15   110.99  3.000
 RDC  H161  C16  C15   106.74  3.000
 RDC  C17   C16  C15   119.18  3.000
 RDC  H17   C17  O1    100.26  3.000
 RDC  H17   C17  C18   107.73  3.000
 RDC  O1    C17  C18   112.10  3.000
 RDC  H17   C17  C16   105.83  3.000
 RDC  O1    C17  C16   113.23  3.000
 RDC  C18   C17  C16   116.07  3.000
 RDC  H183  C18  H182  107.48  3.000
 RDC  H183  C18  H181  107.92  3.000
 RDC  H182  C18  H181  108.40  3.000
 RDC  H183  C18  C17   108.62  3.000
 RDC  H182  C18  C17   110.45  3.000
 RDC  H181  C18  C17   113.76  3.000
 RDC  C17   O1   C1    121.71  3.000
 RDC  HO3   O3   C3    110.64  3.000
 RDC  HO4   O4   C5    110.59  3.000
 RDC  C15   O6   C14    62.17  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
 RDC  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 RDC  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 RDC  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 RDC  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 RDC  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 RDC  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 RDC  CONST_07  O3   C3   C2   C1      0.00   0.0  0
 RDC  CONST_08  CL1  C6   C7   C2    180.00   0.0  0
 RDC  CONST_09  O4   C5   C4   C3    180.00   0.0  0
 RDC  CONST_10  CL1  C6   C5   C4    180.00   0.0  0
 RDC  CONST_11  O3   C3   C4   C5    180.00   0.0  0
 RDC  CONST_12  O3   C3   C2   C7    180.00   0.0  0
 RDC  CONST_13  O4   C5   C6   C7    180.00   0.0  0
 RDC  CONST_14  CL1  C6   C7   C8      0.00   0.0  0
 RDC  CONST_15  H4   C4   C3   C2    180.00   0.0  0
 RDC  Var_01    C12  C11  C10  C9   -168.21   0.0  0
 RDC  Var_02    C14  C13  C12  C11     1.22   0.0  0
 RDC  Var_03    C9   C8   C7   C2    -92.62  30.0  1
 RDC  Var_04    O1   C1   C2   C3     39.71  30.0  1
 RDC  Var_05    C10  C9   C8   C7    146.37  30.0  1
 RDC  Var_06    C11  C10  C9   C8    -26.52  30.0  1
 RDC  Var_07    C13  C12  C11  C10   159.12  30.0  1
 RDC  Var_08    C15  C14  C13  C12   -68.24  30.0  1
 RDC  Var_09    C16  C15  C14  C13   154.48  30.0  1
 RDC  Var_10    C17  C16  C15  C14  -161.72  30.0  1
 RDC  Var_11    H10  C10  C11  C12     2.22   0.0  0
 RDC  Var_12    H12  C12  C13  C14   177.51   0.0  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
 RDC  chir_03  C17  C16  C18  O1   negativ
 RDC  chir_04  C14  C13  C15  O6   both
 RDC  chir_05  C15  O6   C14  C16  both

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
 RDC  plan-1  C1   0.020
 RDC  plan-1  C2   0.020
 RDC  plan-1  C3   0.020
 RDC  plan-1  C4   0.020
 RDC  plan-1  C5   0.020
 RDC  plan-1  C6   0.020
 RDC  plan-1  C7   0.020
 RDC  plan-1  C8   0.020
 RDC  plan-1  O3   0.020
 RDC  plan-1  O4   0.020
 RDC  plan-1  CL1  0.020
 RDC  plan-1  H4   0.020
 RDC  plan-2  C1   0.020
 RDC  plan-2  C2   0.020
 RDC  plan-2  O1   0.020
 RDC  plan-2  O2   0.020
 RDC  plan-3  C8   0.020
 RDC  plan-3  C9   0.020
 RDC  plan-3  C10  0.020
 RDC  plan-3  O5   0.020
 RDC  plan-4  C9   0.020
 RDC  plan-4  C10  0.020
 RDC  plan-4  C11  0.020
 RDC  plan-4  C12  0.020
 RDC  plan-4  H10  0.020
 RDC  plan-4  H11  0.020
 RDC  plan-5  C11  0.020
 RDC  plan-5  C12  0.020
 RDC  plan-5  C13  0.020
 RDC  plan-5  C14  0.020
 RDC  plan-5  H12  0.020
 RDC  plan-5  H13  0.020

