# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 02:24:51 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: (6~{R})-6-[(5~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6~{H}-furo[3,4-g][1,3]benzodioxol-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCc2cc3OCOc3cc2[C@H]1[C@@H]4OC(=O)c5c6OCOc6ccc45
#
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
 H0Z  H0Z  (6~{R})-6-[(5~{S})-6-methyl-7,8-dihydro-5~{H}-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6~{H}-furo[3,4-g][1,3]benzodioxol-8-one  ligand  44  27  .  2021-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H0Z
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
 H0Z  C01  C  CH3   0  -0.530   0.6428  -3.7617   0.2634
 H0Z  N02  N  NT    0  -0.430   0.3081  -2.3705   0.4919
 H0Z  C04  C  CH2   0  -0.267  -0.2155  -2.1937   1.8324
 H0Z  C05  C  CH2   0  -0.519  -0.6697  -0.7710   2.0793
 H0Z  C06  C  CR6   0   0.074  -1.7251  -0.4046   1.0804
 H0Z  C07  C  CR6   0   0.059  -1.6441  -0.9549  -0.1925
 H0Z  C08  C  CR16  0  -0.391  -2.6167  -0.6702  -1.1660
 H0Z  C09  C  CR56  0   0.300  -3.6305   0.1809  -0.8138
 H0Z  O10  O  O     0  -0.489  -4.6694   0.6232  -1.5647
 H0Z  C11  C  CH2   0   0.070  -5.5163   1.3510  -0.6850
 H0Z  O12  O  O     0  -0.488  -4.7960   1.5403   0.5267
 H0Z  C13  C  CR56  0   0.301  -3.7081   0.7358   0.4537
 H0Z  C14  C  CR16  0  -0.398  -2.7805   0.4540   1.4228
 H0Z  C15  C  CH1   0  -0.134  -0.4521  -1.7835  -0.5981
 H0Z  C16  C  CR15  0  -0.015   0.4892  -0.8888  -1.4611
 H0Z  O17  O  O     0  -0.462   1.6715  -1.6420  -1.7469
 H0Z  C18  C  CR5   0   0.565   2.7134  -1.2181  -1.0155
 H0Z  O19  O  O     0  -0.423   3.7621  -1.8043  -0.9869
 H0Z  C20  C  CR56  0  -0.190   2.3229   0.0427  -0.3864
 H0Z  C21  C  CR56  0   0.286   3.0152   0.9584   0.3641
 H0Z  O22  O  O     0  -0.466   4.2808   0.9453   0.8100
 H0Z  C23  C  CH2   0   0.068   4.4349   2.1140   1.6177
 H0Z  O24  O  O     0  -0.483   3.2583   2.8923   1.4491
 H0Z  C25  C  CR56  0   0.296   2.3845   2.1327   0.7462
 H0Z  C26  C  CR16  0  -0.338   1.0890   2.4308   0.3895
 H0Z  C27  C  CR16  0  -0.321   0.3779   1.4906  -0.3716
 H0Z  C28  C  CR56  0   0.097   0.9998   0.3148  -0.7322
 H0Z  H1   H  HCH3  0   0.203  -0.2317  -4.4247   0.3400
 H0Z  H2   H  HCH3  0   0.241   1.0860  -3.9025  -0.7199
 H0Z  H3   H  HCH3  0   0.234   1.3740  -4.0889   1.0044
 H0Z  H5   H  HCH2  0   0.195  -1.0581  -2.8759   2.0355
 H0Z  H6   H  HCH2  0   0.238   0.5757  -2.4609   2.5377
 H0Z  H7   H  HCH2  0   0.256  -1.0594  -0.6856   3.0953
 H0Z  H8   H  HCH2  0   0.249   0.1843  -0.0893   2.0103
 H0Z  H9   H  HCR6  0   0.269  -2.5630  -1.1044  -2.1571
 H0Z  H10  H  HCH2  0   0.244  -5.7610   2.3184  -1.1239
 H0Z  H11  H  HCR6  0   0.266  -2.8506   0.8777   2.4167
 H0Z  H12  H  HCH1  0   0.267  -0.8146  -2.5746  -1.2673
 H0Z  H13  H  HCR5  0   0.285   0.0014  -0.6425  -2.4068
 H0Z  H14  H  HCH2  0   0.245   4.5449   1.8205   2.6652
 H0Z  H15  H  HCR6  0   0.285   0.6320   3.3661   0.6835
 H0Z  H16  H  HCR6  0   0.265  -0.6412   1.7031  -0.6631
 H0Z  H18  H  HCH2  0   0.233  -6.4290   0.7787  -0.4885
 H0Z  H4   H  HCH2  0   0.251   5.3057   2.6772   1.2817

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
 H0Z  O24  C25  single    1.354  0.020  1.354
 H0Z  C23  O22  single    1.429  0.020  1.429
 H0Z  C25  C26  aromatic  1.376  0.020  1.376
 H0Z  C25  C21  aromatic  1.387  0.020  1.387
 H0Z  C26  C27  aromatic  1.403  0.020  1.403
 H0Z  O22  C21  single    1.342  0.020  1.342
 H0Z  C21  C20  aromatic  1.372  0.020  1.372
 H0Z  C27  C28  aromatic  1.378  0.020  1.378
 H0Z  C20  C28  aromatic  1.394  0.020  1.394
 H0Z  C20  C18  single    1.462  0.020  1.462
 H0Z  C28  C16  single    1.497  0.020  1.497
 H0Z  O10  C11  single    1.422  0.020  1.422
 H0Z  O10  C09  single    1.356  0.020  1.356
 H0Z  C18  O19  double    1.202  0.020  1.202
 H0Z  C18  O17  single    1.342  0.020  1.342
 H0Z  C11  O12  single    1.422  0.020  1.422
 H0Z  C08  C09  aromatic  1.370  0.020  1.370
 H0Z  C08  C07  aromatic  1.405  0.020  1.405
 H0Z  C09  C13  aromatic  1.386  0.020  1.386
 H0Z  C16  O17  single    1.431  0.020  1.431
 H0Z  C16  C15  single    1.559  0.020  1.559
 H0Z  C15  C07  single    1.507  0.020  1.507
 H0Z  C15  N02  single    1.453  0.020  1.453
 H0Z  C07  C06  aromatic  1.389  0.020  1.389
 H0Z  O12  C13  single    1.355  0.020  1.355
 H0Z  C13  C14  aromatic  1.371  0.020  1.371
 H0Z  N02  C01  single    1.449  0.020  1.449
 H0Z  N02  C04  single    1.450  0.020  1.450
 H0Z  C06  C14  aromatic  1.403  0.020  1.403
 H0Z  C06  C05  single    1.499  0.020  1.499
 H0Z  C04  C05  single    1.514  0.020  1.514
 H0Z  C01  H1   single    0.970  0.020  1.090
 H0Z  C01  H2   single    0.970  0.020  1.090
 H0Z  C01  H3   single    0.970  0.020  1.090
 H0Z  C04  H5   single    0.970  0.020  1.090
 H0Z  C04  H6   single    0.970  0.020  1.090
 H0Z  C05  H7   single    0.970  0.020  1.090
 H0Z  C05  H8   single    0.970  0.020  1.090
 H0Z  C08  H9   single    0.930  0.020  1.080
 H0Z  C11  H10  single    0.970  0.020  1.090
 H0Z  C14  H11  single    0.930  0.020  1.080
 H0Z  C15  H12  single    0.970  0.020  1.090
 H0Z  C16  H13  single    0.970  0.020  1.090
 H0Z  C23  H14  single    0.970  0.020  1.090
 H0Z  C26  H15  single    0.930  0.020  1.080
 H0Z  C27  H16  single    0.930  0.020  1.080
 H0Z  O24  C23  single    1.421  0.020  1.421
 H0Z  C11  H18  single    0.970  0.020  1.090
 H0Z  C23  H4   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
 H0Z  H3   C01  H2   107.58  3.000
 H0Z  H3   C01  H1   107.74  3.000
 H0Z  H2   C01  H1   107.98  3.000
 H0Z  H3   C01  N02  109.61  3.000
 H0Z  H2   C01  N02  111.16  3.000
 H0Z  H1   C01  N02  112.58  3.000
 H0Z  C15  N02  C04  117.09  3.000
 H0Z  C04  N02  C01  110.26  3.000
 H0Z  C15  N02  C01  112.99  3.000
 H0Z  H6   C04  H5   106.43  3.000
 H0Z  H6   C04  C05  109.98  3.000
 H0Z  H5   C04  C05  108.79  3.000
 H0Z  H6   C04  N02  107.78  3.000
 H0Z  H5   C04  N02  111.75  3.000
 H0Z  C05  C04  N02  111.95  3.000
 H0Z  H8   C05  H7   106.76  3.000
 H0Z  H8   C05  C06  110.80  3.000
 H0Z  H7   C05  C06  110.49  3.000
 H0Z  H8   C05  C04  109.93  3.000
 H0Z  H7   C05  C04  109.42  3.000
 H0Z  C06  C05  C04  109.41  3.000
 H0Z  C14  C06  C07  120.66  3.000
 H0Z  C14  C06  C05  121.11  3.000
 H0Z  C07  C06  C05  118.22  3.000
 H0Z  C15  C07  C08  118.19  3.000
 H0Z  C15  C07  C06  120.69  3.000
 H0Z  C08  C07  C06  120.94  3.000
 H0Z  H9   C08  C09  121.39  3.000
 H0Z  H9   C08  C07  121.21  3.000
 H0Z  C09  C08  C07  117.39  3.000
 H0Z  C13  C09  O10  109.45  3.000
 H0Z  C13  C09  C08  121.70  3.000
 H0Z  O10  C09  C08  128.86  3.000
 H0Z  C11  O10  C09  106.31  3.000
 H0Z  H18  C11  H10  110.42  3.000
 H0Z  H18  C11  O12  109.80  3.000
 H0Z  H10  C11  O12  109.79  3.000
 H0Z  H18  C11  O10  109.88  3.000
 H0Z  H10  C11  O10  109.81  3.000
 H0Z  O12  C11  O10  107.08  3.000
 H0Z  C13  O12  C11  106.36  3.000
 H0Z  C14  C13  O12  128.85  3.000
 H0Z  C14  C13  C09  121.76  3.000
 H0Z  O12  C13  C09  109.39  3.000
 H0Z  H11  C14  C13  121.65  3.000
 H0Z  H11  C14  C06  120.81  3.000
 H0Z  C13  C14  C06  117.54  3.000
 H0Z  H12  C15  C16  105.99  3.000
 H0Z  H12  C15  C07  107.40  3.000
 H0Z  C16  C15  C07  108.11  3.000
 H0Z  H12  C15  N02  109.81  3.000
 H0Z  C07  C15  N02  115.73  3.000
 H0Z  C16  C15  N02  109.34  3.000
 H0Z  H13  C16  C28  113.12  3.000
 H0Z  H13  C16  O17  108.36  3.000
 H0Z  C28  C16  O17  103.81  3.000
 H0Z  H13  C16  C15  109.81  3.000
 H0Z  O17  C16  C15  107.90  3.000
 H0Z  C28  C16  C15  113.44  3.000
 H0Z  C18  O17  C16  111.50  3.000
 H0Z  C20  C18  O19  130.05  3.000
 H0Z  O19  C18  O17  122.44  3.000
 H0Z  C20  C18  O17  107.44  3.000
 H0Z  C28  C20  C21  118.97  3.000
 H0Z  C28  C20  C18  108.36  3.000
 H0Z  C21  C20  C18  132.56  3.000
 H0Z  C25  C21  O22  110.22  3.000
 H0Z  O22  C21  C20  130.64  3.000
 H0Z  C25  C21  C20  119.12  3.000
 H0Z  C23  O22  C21  106.35  3.000
 H0Z  H4   C23  H14  110.71  3.000
 H0Z  H4   C23  O24  109.99  3.000
 H0Z  H14  C23  O24  110.13  3.000
 H0Z  H4   C23  O22  109.53  3.000
 H0Z  O24  C23  O22  106.96  3.000
 H0Z  H14  C23  O22  109.44  3.000
 H0Z  C25  O24  C23  106.78  3.000
 H0Z  C26  C25  O24  128.33  3.000
 H0Z  C26  C25  C21  122.69  3.000
 H0Z  O24  C25  C21  108.94  3.000
 H0Z  H15  C26  C27  120.85  3.000
 H0Z  H15  C26  C25  120.96  3.000
 H0Z  C27  C26  C25  118.19  3.000
 H0Z  H16  C27  C28  121.50  3.000
 H0Z  H16  C27  C26  119.49  3.000
 H0Z  C28  C27  C26  119.01  3.000
 H0Z  C27  C28  C20  121.99  3.000
 H0Z  C20  C28  C16  106.71  3.000
 H0Z  C27  C28  C16  131.27  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
 H0Z  CONST_01  C09  C08  C07  C06     0.00   0.0  0
 H0Z  CONST_02  C09  C13  C14  C06     0.00   0.0  0
 H0Z  CONST_03  C13  C09  C08  C07     0.00   0.0  0
 H0Z  CONST_04  C13  C14  C06  C07     0.00   0.0  0
 H0Z  CONST_05  C14  C13  C09  C08     0.00   0.0  0
 H0Z  CONST_06  C14  C06  C07  C08     0.00   0.0  0
 H0Z  CONST_07  C26  C25  C21  C20     0.00   0.0  0
 H0Z  CONST_08  C26  C27  C28  C20     0.00   0.0  0
 H0Z  CONST_09  C27  C26  C25  C21     0.00   0.0  0
 H0Z  CONST_10  C27  C28  C20  C21     0.00   0.0  0
 H0Z  CONST_11  C28  C27  C26  C25     0.00   0.0  0
 H0Z  CONST_12  C28  C20  C21  C25     0.00   0.0  0
 H0Z  CONST_13  H11  C14  C06  C05     0.00   0.0  0
 H0Z  CONST_14  H9   C08  C07  C06   180.00   0.0  0
 H0Z  CONST_15  H16  C27  C28  C16     0.00   0.0  0
 H0Z  CONST_16  H15  C26  C25  C21   180.00   0.0  0
 H0Z  Var_01    C06  C05  C04  N02    58.56  30.0  1
 H0Z  Var_02    C07  C06  C05  C04   -33.07  30.0  1
 H0Z  Var_03    C15  N02  C04  C05   -44.93  30.0  1
 H0Z  Var_04    O12  C11  O10  C09    11.58  30.0  1
 H0Z  Var_05    C13  C09  O10  C11    -7.22  30.0  1
 H0Z  Var_06    C14  C13  O12  C11  -172.55  30.0  1
 H0Z  Var_07    C20  C18  O17  C16   -11.32  30.0  1
 H0Z  Var_08    C21  C20  C18  O17  -173.76  30.0  1
 H0Z  Var_09    O24  C23  O22  C21    -8.43  30.0  1
 H0Z  Var_10    C25  C21  O22  C23     5.24  30.0  1
 H0Z  Var_11    C26  C25  O24  C23   176.81  30.0  1
 H0Z  Var_12    H1   C01  N02  C04    61.68  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
 H0Z  chir_01  C15  C16  C07  N02  positiv
 H0Z  chir_02  C16  O17  C15  C28  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
 H0Z  plan-1  C05  0.020
 H0Z  plan-1  C06  0.020
 H0Z  plan-1  C07  0.020
 H0Z  plan-1  C08  0.020
 H0Z  plan-1  C09  0.020
 H0Z  plan-1  O10  0.020
 H0Z  plan-1  O12  0.020
 H0Z  plan-1  C13  0.020
 H0Z  plan-1  C14  0.020
 H0Z  plan-1  C15  0.020
 H0Z  plan-1  H9   0.020
 H0Z  plan-1  H11  0.020
 H0Z  plan-2  C16  0.020
 H0Z  plan-2  C18  0.020
 H0Z  plan-2  C20  0.020
 H0Z  plan-2  C21  0.020
 H0Z  plan-2  O22  0.020
 H0Z  plan-2  O24  0.020
 H0Z  plan-2  C25  0.020
 H0Z  plan-2  C26  0.020
 H0Z  plan-2  C27  0.020
 H0Z  plan-2  C28  0.020
 H0Z  plan-2  H15  0.020
 H0Z  plan-2  H16  0.020
 H0Z  plan-3  O17  0.020
 H0Z  plan-3  C18  0.020
 H0Z  plan-3  O19  0.020
 H0Z  plan-3  C20  0.020

