# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 03:25:29 2021
#   Inital geometry file: a 128 line input string
#   Ligand name: (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(C)=C
#
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
 970  970  (2R,6aS,12aS)-8,9-dimethoxy-2-(prop-1-en-2-yl)-1,2,12,12a-tetrahydrofuro[2',3':7,8][1]benzopyrano[2,3-c][1]benzopyran-6(6aH)-one  ligand  51  29  .  2022-03-11  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_970
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
 970  C10  C  CR16  0  -0.282  212.0811  164.4523  288.6417
 970  C15  C  CH2   0  -0.209  217.6406  163.8077  288.3311
 970  C17  C  CR6   0   0.363  217.0469  163.2345  290.5472
 970  C20  C  CR6   0   0.338  215.7395  163.7472  292.9644
 970  C21  C  CR16  0  -0.441  215.4558  164.4901  291.8301
 970  C22  C  CR6   0   0.024  216.0904  164.2409  290.6100
 970  C24  C  CR6   0   0.422  214.2984  165.3868  289.2767
 970  C01  C  CH3   0  -0.712  210.7756  160.4517  284.1271
 970  C02  C  C     0   0.135  212.0755  160.9527  284.6842
 970  C03  C  C2    0  -0.573  212.9321  161.6555  283.9494
 970  C04  C  CH1   0  -0.059  212.3018  160.6164  286.1389
 970  C05  C  CH2   0  -0.507  213.6571  161.0056  286.7488
 970  C06  C  CR6   0  -0.143  213.3126  162.2946  287.4242
 970  C07  C  CR6   0   0.448  211.9336  162.4018  287.4821
 970  O08  O  O2    0  -0.481  211.3113  161.3732  286.8977
 970  C09  C  CR16  0  -0.362  211.2822  163.4772  288.0832
 970  C11  C  CR66  0  -0.163  213.4810  164.3770  288.6143
 970  C12  C  CR66  0   0.361  214.0990  163.2789  287.9877
 970  O13  O  O     0  -0.464  215.4275  163.1377  287.9112
 970  C14  C  CR16  0  -0.045  216.2262  164.2942  288.1353
 970  O16  O  O2    0  -0.480  217.7318  162.9148  289.4225
 970  C18  C  CR16  0  -0.440  217.3394  162.4797  291.6818
 970  C19  C  CR6   0   0.278  216.7005  162.7269  292.8788
 970  C23  C  CR16  0  -0.457  215.7761  165.0567  289.3720
 970  O25  O  O     0  -0.409  213.8449  166.4078  289.7564
 970  O26  O  O2    0  -0.467  215.1661  163.9266  294.1710
 970  C27  C  CH3   0  -0.439  214.1736  164.9234  294.2956
 970  O28  O  O2    0  -0.492  217.0170  162.0012  293.9836
 970  C29  C  CH3   0  -0.410  216.1898  160.8635  294.1924
 970  H1   H  HCR6  0   0.271  211.6196  165.3025  289.1264
 970  H2   H  HCH2  0   0.267  217.9950  163.2642  287.4556
 970  H3   H  HCH2  0   0.248  218.2929  164.6748  288.4778
 970  H4   H  HCR6  0   0.282  214.7288  165.2888  291.8789
 970  H5   H  HCH3  0   0.241  210.7012  159.3662  284.2281
 970  H6   H  HCH3  0   0.246  209.9230  160.8767  284.6596
 970  H7   H  HCH3  0   0.245  210.6695  160.7015  283.0727
 970  H8   H  H     0   0.242  213.8745  162.0286  284.3261
 970  H9   H  H     0   0.246  212.7118  161.8871  282.9149
 970  H10  H  HCH1  0   0.266  212.0744  159.5620  286.3058
 970  H11  H  HCH2  0   0.286  213.9813  160.2580  287.4766
 970  H12  H  HCH2  0   0.272  214.4503  161.0863  286.0083
 970  H13  H  HCR6  0   0.271  210.2034  163.5438  288.1110
 970  H14  H  HCR6  0   0.292  216.1822  164.9439  287.2537
 970  H15  H  HCR6  0   0.275  218.0859  161.6962  291.6277
 970  H16  H  HCR6  0   0.316  216.3271  166.0015  289.4009
 970  H17  H  HCH3  0   0.262  213.8367  164.8976  295.3291
 970  H18  H  HCH3  0   0.227  214.5647  165.9216  294.0799
 970  H19  H  HCH3  0   0.227  213.3168  164.7319  293.6437
 970  H20  H  HCH3  0   0.240  216.5418  160.3726  295.0975
 970  H21  H  HCH3  0   0.224  215.1418  161.1406  294.3279
 970  H22  H  HCH3  0   0.222  216.2630  160.1602  293.3588

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
 970  C01  C02  single    1.500  0.020  1.500
 970  C03  C02  double    1.330  0.020  1.330
 970  C02  C04  single    1.510  0.020  1.510
 970  C04  O08  single    1.459  0.020  1.459
 970  C04  C05  single    1.536  0.020  1.536
 970  O08  C07  single    1.337  0.020  1.337
 970  C05  C06  single    1.495  0.020  1.495
 970  C07  C06  aromatic  1.384  0.020  1.384
 970  C07  C09  aromatic  1.394  0.020  1.394
 970  C06  C12  aromatic  1.380  0.020  1.380
 970  C09  C10  aromatic  1.379  0.020  1.379
 970  C12  O13  single    1.338  0.020  1.338
 970  C12  C11  aromatic  1.407  0.020  1.407
 970  O13  C14  single    1.423  0.020  1.423
 970  C14  C15  single    1.508  0.020  1.508
 970  C14  C23  single    1.521  0.020  1.521
 970  C15  O16  single    1.413  0.020  1.413
 970  C10  C11  aromatic  1.402  0.020  1.402
 970  C11  C24  single    1.458  0.020  1.458
 970  C23  C24  single    1.517  0.020  1.517
 970  C23  C22  single    1.516  0.020  1.516
 970  O16  C17  single    1.355  0.020  1.355
 970  C24  O25  double    1.216  0.020  1.216
 970  C22  C17  aromatic  1.390  0.020  1.390
 970  C22  C21  aromatic  1.398  0.020  1.398
 970  C17  C18  aromatic  1.394  0.020  1.394
 970  C18  C19  aromatic  1.379  0.020  1.379
 970  C21  C20  aromatic  1.385  0.020  1.385
 970  C19  C20  aromatic  1.404  0.020  1.404
 970  C19  O28  single    1.359  0.020  1.359
 970  C20  O26  single    1.348  0.020  1.348
 970  O28  C29  single    1.422  0.020  1.422
 970  O26  C27  single    1.412  0.020  1.412
 970  C10  H1   single    0.930  0.020  1.080
 970  C15  H2   single    0.970  0.020  1.090
 970  C15  H3   single    0.970  0.020  1.090
 970  C21  H4   single    0.930  0.020  1.080
 970  C01  H5   single    0.970  0.020  1.090
 970  C01  H6   single    0.970  0.020  1.090
 970  C01  H7   single    0.970  0.020  1.090
 970  C03  H8   single    0.930  0.020  1.080
 970  C03  H9   single    0.930  0.020  1.080
 970  C04  H10  single    0.970  0.020  1.090
 970  C05  H11  single    0.970  0.020  1.090
 970  C05  H12  single    0.970  0.020  1.090
 970  C09  H13  single    0.930  0.020  1.080
 970  C14  H14  single    0.970  0.020  1.090
 970  C18  H15  single    0.930  0.020  1.080
 970  C23  H16  single    0.970  0.020  1.090
 970  C27  H17  single    0.970  0.020  1.090
 970  C27  H18  single    0.970  0.020  1.090
 970  C27  H19  single    0.970  0.020  1.090
 970  C29  H20  single    0.970  0.020  1.090
 970  C29  H21  single    0.970  0.020  1.090
 970  C29  H22  single    0.970  0.020  1.090

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
 970  H1   C10  C11  118.47  3.000
 970  H1   C10  C09  119.34  3.000
 970  C11  C10  C09  122.18  3.000
 970  H3   C15  H2   108.00  3.000
 970  H3   C15  O16  111.00  3.000
 970  H2   C15  O16  106.53  3.000
 970  H3   C15  C14  108.69  3.000
 970  H2   C15  C14  111.19  3.000
 970  O16  C15  C14  111.38  3.000
 970  C18  C17  O16  116.22  3.000
 970  C18  C17  C22  119.99  3.000
 970  O16  C17  C22  123.79  3.000
 970  O26  C20  C19  116.26  3.000
 970  O26  C20  C21  125.07  3.000
 970  C19  C20  C21  118.68  3.000
 970  H4   C21  C22  118.45  3.000
 970  H4   C21  C20  119.80  3.000
 970  C22  C21  C20  121.75  3.000
 970  C23  C22  C21  121.53  3.000
 970  C21  C22  C17  118.75  3.000
 970  C23  C22  C17  119.71  3.000
 970  O25  C24  C23  121.41  3.000
 970  O25  C24  C11  123.48  3.000
 970  C23  C24  C11  115.08  3.000
 970  H7   C01  H6   107.87  3.000
 970  H7   C01  H5   108.11  3.000
 970  H6   C01  H5   106.77  3.000
 970  H7   C01  C02  111.56  3.000
 970  H6   C01  C02  111.45  3.000
 970  H5   C01  C02  110.88  3.000
 970  C04  C02  C03  123.61  3.000
 970  C04  C02  C01  114.40  3.000
 970  C03  C02  C01  121.97  3.000
 970  H9   C03  H8   115.87  3.000
 970  H9   C03  C02  120.67  3.000
 970  H8   C03  C02  123.46  3.000
 970  H10  C04  O08  106.26  3.000
 970  H10  C04  C05  111.58  3.000
 970  O08  C04  C05  105.12  3.000
 970  H10  C04  C02  109.35  3.000
 970  C05  C04  C02  117.27  3.000
 970  O08  C04  C02  106.47  3.000
 970  H12  C05  H11  106.72  3.000
 970  H12  C05  C06  114.29  3.000
 970  H11  C05  C06  110.94  3.000
 970  H12  C05  C04  113.06  3.000
 970  H11  C05  C04  110.66  3.000
 970  C06  C05  C04  101.21  3.000
 970  C12  C06  C07  119.69  3.000
 970  C12  C06  C05  131.90  3.000
 970  C07  C06  C05  108.37  3.000
 970  C09  C07  O08  124.38  3.000
 970  C09  C07  C06  122.92  3.000
 970  O08  C07  C06  112.70  3.000
 970  C07  O08  C04  108.08  3.000
 970  H13  C09  C07  121.67  3.000
 970  H13  C09  C10  121.61  3.000
 970  C07  C09  C10  116.72  3.000
 970  C12  C11  C24  119.77  3.000
 970  C24  C11  C10  120.90  3.000
 970  C12  C11  C10  119.27  3.000
 970  O13  C12  C11  122.94  3.000
 970  C11  C12  C06  119.22  3.000
 970  O13  C12  C06  117.84  3.000
 970  C14  O13  C12  117.54  3.000
 970  H14  C14  C23  110.18  3.000
 970  H14  C14  O13  109.42  3.000
 970  C23  C14  O13  111.67  3.000
 970  H14  C14  C15  109.47  3.000
 970  C23  C14  C15  109.49  3.000
 970  O13  C14  C15  106.53  3.000
 970  C17  O16  C15  117.35  3.000
 970  H15  C18  C19  119.48  3.000
 970  H15  C18  C17  119.71  3.000
 970  C19  C18  C17  120.81  3.000
 970  O28  C19  C18  120.13  3.000
 970  O28  C19  C20  119.85  3.000
 970  C18  C19  C20  120.01  3.000
 970  H16  C23  C14  107.78  3.000
 970  H16  C23  C24  107.72  3.000
 970  C14  C23  C24  110.26  3.000
 970  H16  C23  C22  109.81  3.000
 970  C24  C23  C22  111.74  3.000
 970  C14  C23  C22  109.45  3.000
 970  C27  O26  C20  118.16  3.000
 970  H19  C27  H18  108.81  3.000
 970  H19  C27  H17  108.65  3.000
 970  H18  C27  H17  108.67  3.000
 970  H19  C27  O26  111.99  3.000
 970  H18  C27  O26  112.05  3.000
 970  H17  C27  O26  106.55  3.000
 970  C29  O28  C19  114.27  3.000
 970  H22  C29  H21  108.79  3.000
 970  H22  C29  H20  108.81  3.000
 970  H21  C29  H20  108.76  3.000
 970  H22  C29  O28  111.34  3.000
 970  H21  C29  O28  111.92  3.000
 970  H20  C29  O28  107.15  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
 970  CONST_01  C06  C07  C09  C10    0.00   0.0  0
 970  CONST_02  C06  C12  C11  C10    0.00   0.0  0
 970  CONST_03  C20  C21  C22  C17    0.00   0.0  0
 970  CONST_04  C20  C19  C18  C17    0.00   0.0  0
 970  CONST_05  C18  C17  C22  C21    0.00   0.0  0
 970  CONST_06  C18  C19  C20  C21    0.00   0.0  0
 970  CONST_07  C19  C18  C17  C22    0.00   0.0  0
 970  CONST_08  C19  C20  C21  C22    0.00   0.0  0
 970  CONST_09  C11  C12  C06  C07    0.00   0.0  0
 970  CONST_10  C11  C10  C09  C07    0.00   0.0  0
 970  CONST_11  C12  C06  C07  C09    0.00   0.0  0
 970  CONST_12  C12  C11  C10  C09    0.00   0.0  0
 970  CONST_13  O28  C19  C18  C17  180.00   0.0  0
 970  CONST_14  O28  C19  C20  C21  180.00   0.0  0
 970  CONST_15  O26  C20  C21  C22  180.00   0.0  0
 970  CONST_16  O26  C20  C19  C18  180.00   0.0  0
 970  CONST_17  H4   C21  C22  C17  180.00   0.0  0
 970  CONST_18  H15  C18  C19  C20  180.00   0.0  0
 970  CONST_19  H1   C10  C11  C24    0.00   0.0  0
 970  CONST_20  H13  C09  C07  C06  180.00   0.0  0
 970  Var_01    C23  C24  C11  C10  169.94  30.0  1
 970  Var_02    C22  C17  O16  C15   11.81  30.0  1
 970  Var_03    C14  C15  O16  C17  -42.50  30.0  1
 970  Var_04    C06  C07  O08  C04  -12.01  30.0  1
 970  Var_05    C07  C06  C05  C04   13.87  30.0  1
 970  Var_06    H8   C03  C02  C04    1.34   0.0  2
 970  Var_07    H17  C27  O26  C20  179.34  30.0  3
 970  Var_08    H5   C01  C02  C04  -58.27  30.0  3
 970  Var_09    H20  C29  O28  C19  179.97  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
 970  chir_01  C04  C02  O08  C05  positiv
 970  chir_02  C14  O13  C15  C23  positiv
 970  chir_03  C23  C14  C24  C22  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
 970  plan-1  C24  0.020
 970  plan-1  C11  0.020
 970  plan-1  C23  0.020
 970  plan-1  O25  0.020
 970  plan-2  C17  0.020
 970  plan-2  C20  0.020
 970  plan-2  C21  0.020
 970  plan-2  C22  0.020
 970  plan-2  O16  0.020
 970  plan-2  C18  0.020
 970  plan-2  C19  0.020
 970  plan-2  C23  0.020
 970  plan-2  O26  0.020
 970  plan-2  O28  0.020
 970  plan-2  H4   0.020
 970  plan-2  H15  0.020
 970  plan-3  C10  0.020
 970  plan-3  C24  0.020
 970  plan-3  C05  0.020
 970  plan-3  C06  0.020
 970  plan-3  C07  0.020
 970  plan-3  O08  0.020
 970  plan-3  C09  0.020
 970  plan-3  C11  0.020
 970  plan-3  C12  0.020
 970  plan-3  O13  0.020
 970  plan-3  H1   0.020
 970  plan-3  H13  0.020
 970  plan-4  C01  0.020
 970  plan-4  C02  0.020
 970  plan-4  C03  0.020
 970  plan-4  C04  0.020
 970  plan-4  H8   0.020
 970  plan-4  H9   0.020

