# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 16:26:56 2022
#   Inital geometry file: a 112 line input string
#   Ligand name: [9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2nc3c(CO)cc(OC)cc3c(SCC4CNC4)c2c1
#
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
 H7L  H7L  "[9-(azetidin-3-ylmethylsulfanyl)-2,7-dimethoxy-acridin-4-yl]methanol"  ligand  48  26  .  2022-08-10  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H7L
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
 H7L  C10  C  CR6   0  -0.168  82.5462  142.1692  17.2312
 H7L  C13  C  CR6   0   0.429  84.4655  140.6203  14.4529
 H7L  C22  C  CH2   0  -0.561  79.9943  140.9825  17.3435
 H7L  C26  C  C     0  -0.263  80.1472  141.5095  14.8110
 H7L  C01  C  CR6   0   0.414  81.4216  145.0025  19.3701
 H7L  C02  C  CR16  0  -0.336  82.1468  146.0722  18.7650
 H7L  C03  C  CR16  0  -0.276  82.9757  145.8308  17.7212
 H7L  C04  C  CR66  0   0.147  83.1306  144.5150  17.1948
 H7L  C05  C  CR66  0   0.203  82.3923  143.4470  17.7900
 H7L  C06  C  CR16  0  -0.503  81.5471  143.7247  18.8985
 H7L  C08  C  CR66  0   0.118  84.1164  143.1336  15.6559
 H7L  C09  C  CR66  0   0.180  83.4140  141.9849  16.1448
 H7L  C11  C  CR6   0   0.068  85.0331  142.9789  14.5605
 H7L  C12  C  CR16  0  -0.400  85.1897  141.7579  13.9901
 H7L  C14  C  CR16  0  -0.496  83.6023  140.7295  15.5047
 H7L  C16  C  CH3   0  -0.439  84.0022  138.3236  14.1274
 H7L  C18  C  CH3   0  -0.439  79.8910  144.3719  21.0603
 H7L  C19  C  CH2   0  -0.220  85.7759  144.1684  14.0262
 H7L  C23  C  C     0  -0.270  79.7779  140.5085  15.9229
 H7L  C25  C  C     0  -0.268  78.3253  140.6975  15.4393
 H7L  N07  N  N     0  -0.453  83.9638  144.3424  16.1762
 H7L  N24  N  N     0  -0.598  78.7362  141.9124  14.7231
 H7L  O15  O  O2    0  -0.464  84.7103  139.4943  13.7689
 H7L  O17  O  O2    0  -0.461  80.6461  145.3684  20.3995
 H7L  O20  O  OH1   0  -0.662  84.8944  144.9246  13.2228
 H7L  S21  S  S2    0  -0.011  81.7060  140.7824  17.9471
 H7L  H1   H  HCH2  0   0.279  79.6818  142.0200  17.4793
 H7L  H2   H  HCH2  0   0.287  79.4038  140.3752  18.0333
 H7L  H4   H  H     0   0.221  80.8353  142.3176  15.0679
 H7L  H5   H  HCR6  0   0.273  82.0281  147.0734  19.1600
 H7L  H6   H  HCR6  0   0.265  83.5379  146.6330  17.2610
 H7L  H7   H  HCR6  0   0.287  81.0226  142.9007  19.3611
 H7L  H8   H  HCR6  0   0.269  85.8733  141.6286  13.1587
 H7L  H9   H  HCR6  0   0.281  83.0478  139.8788  15.8736
 H7L  H10  H  HCH3  0   0.263  84.3279  137.5433  13.4444
 H7L  H11  H  HCH3  0   0.231  84.2227  138.0127  15.1519
 H7L  H12  H  HCH3  0   0.231  82.9220  138.4578  14.0252
 H7L  H13  H  HCH3  0   0.263  79.3380  144.8747  21.8495
 H7L  H14  H  HCH3  0   0.231  79.1829  143.8864  20.3836
 H7L  H15  H  HCH3  0   0.231  80.5316  143.6075  21.5075
 H7L  H16  H  HCH2  0   0.209  86.6380  143.8133  13.4483
 H7L  H17  H  HCH2  0   0.211  86.1674  144.7583  14.8606
 H7L  H18  H  H     0   0.253  80.1808  139.5031  15.7995
 H7L  H19  H  H     0   0.215  77.5642  140.8530  16.2103
 H7L  H20  H  H     0   0.220  77.9976  139.8749  14.7957
 H7L  H21  H  H     0   0.341  78.3751  141.9934  13.7820
 H7L  H23  H  HOH1  0   0.453  85.3101  145.7740  13.0474
 H7L  H3   H  H     0   0.216  80.5314  141.0009  13.9210

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
 H7L  O15  C16  single    1.414  0.020  1.414
 H7L  O15  C13  single    1.340  0.020  1.340
 H7L  C12  C13  aromatic  1.426  0.020  1.426
 H7L  C12  C11  aromatic  1.357  0.020  1.357
 H7L  C13  C14  aromatic  1.365  0.020  1.365
 H7L  C19  O20  single    1.412  0.020  1.412
 H7L  C19  C11  single    1.501  0.020  1.501
 H7L  C11  C08  aromatic  1.437  0.020  1.437
 H7L  N24  C25  single    1.469  0.020  1.469
 H7L  N24  C26  single    1.470  0.020  1.470
 H7L  C14  C09  aromatic  1.422  0.020  1.422
 H7L  C25  C23  single    1.543  0.020  1.543
 H7L  C08  C09  aromatic  1.432  0.020  1.432
 H7L  C08  N07  aromatic  1.325  0.020  1.325
 H7L  C26  C23  single    1.541  0.020  1.541
 H7L  C09  C10  aromatic  1.403  0.020  1.403
 H7L  N07  C04  aromatic  1.327  0.020  1.327
 H7L  C23  C22  single    1.513  0.020  1.513
 H7L  C10  S21  single    1.772  0.020  1.772
 H7L  C10  C05  aromatic  1.403  0.020  1.403
 H7L  C04  C05  aromatic  1.428  0.020  1.428
 H7L  C04  C03  aromatic  1.426  0.020  1.426
 H7L  C22  S21  single    1.826  0.020  1.826
 H7L  C05  C06  aromatic  1.421  0.020  1.421
 H7L  C03  C02  aromatic  1.355  0.020  1.355
 H7L  C06  C01  aromatic  1.368  0.020  1.368
 H7L  C02  C01  aromatic  1.427  0.020  1.427
 H7L  C01  O17  single    1.340  0.020  1.340
 H7L  O17  C18  single    1.414  0.020  1.414
 H7L  C22  H1   single    0.970  0.020  1.090
 H7L  C22  H2   single    0.970  0.020  1.090
 H7L  C26  H3   single    0.970  0.020  1.090
 H7L  C26  H4   single    0.970  0.020  1.090
 H7L  C02  H5   single    0.930  0.020  1.080
 H7L  C03  H6   single    0.930  0.020  1.080
 H7L  C06  H7   single    0.930  0.020  1.080
 H7L  C12  H8   single    0.930  0.020  1.080
 H7L  C14  H9   single    0.930  0.020  1.080
 H7L  C16  H10  single    0.970  0.020  1.090
 H7L  C16  H11  single    0.970  0.020  1.090
 H7L  C16  H12  single    0.970  0.020  1.090
 H7L  C18  H13  single    0.970  0.020  1.090
 H7L  C18  H14  single    0.970  0.020  1.090
 H7L  C18  H15  single    0.970  0.020  1.090
 H7L  C19  H16  single    0.970  0.020  1.090
 H7L  C19  H17  single    0.970  0.020  1.090
 H7L  C23  H18  single    0.970  0.020  1.090
 H7L  C25  H19  single    0.970  0.020  1.090
 H7L  C25  H20  single    0.970  0.020  1.090
 H7L  N24  H21  single    0.890  0.020  1.040
 H7L  O20  H23  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
 H7L  S21  C10  C09  120.22  3.000
 H7L  S21  C10  C05  119.98  3.000
 H7L  C09  C10  C05  119.73  3.000
 H7L  O15  C13  C14  125.17  3.000
 H7L  C14  C13  C12  120.49  3.000
 H7L  O15  C13  C12  114.33  3.000
 H7L  H2   C22  H1   107.15  3.000
 H7L  H2   C22  S21  103.71  3.000
 H7L  H1   C22  S21  109.34  3.000
 H7L  H2   C22  C23  109.96  3.000
 H7L  H1   C22  C23  111.93  3.000
 H7L  S21  C22  C23  114.21  3.000
 H7L  H4   C26  H3   108.30  3.000
 H7L  H4   C26  N24  114.59  3.000
 H7L  H3   C26  N24  114.56  3.000
 H7L  H4   C26  C23  117.51  3.000
 H7L  H3   C26  C23  111.65  3.000
 H7L  N24  C26  C23   89.49  3.000
 H7L  O17  C01  C06  124.97  3.000
 H7L  O17  C01  C02  114.54  3.000
 H7L  C06  C01  C02  120.49  3.000
 H7L  H5   C02  C03  120.86  3.000
 H7L  H5   C02  C01  118.86  3.000
 H7L  C03  C02  C01  120.27  3.000
 H7L  H6   C03  C04  118.08  3.000
 H7L  H6   C03  C02  120.89  3.000
 H7L  C04  C03  C02  121.03  3.000
 H7L  N07  C04  C05  123.17  3.000
 H7L  C05  C04  C03  118.69  3.000
 H7L  N07  C04  C03  118.14  3.000
 H7L  C06  C05  C04  119.10  3.000
 H7L  C06  C05  C10  123.62  3.000
 H7L  C04  C05  C10  117.28  3.000
 H7L  H7   C06  C05  118.26  3.000
 H7L  H7   C06  C01  121.34  3.000
 H7L  C05  C06  C01  120.40  3.000
 H7L  N07  C08  C11  118.11  3.000
 H7L  N07  C08  C09  122.76  3.000
 H7L  C11  C08  C09  119.13  3.000
 H7L  C14  C09  C08  119.31  3.000
 H7L  C08  C09  C10  117.54  3.000
 H7L  C14  C09  C10  123.14  3.000
 H7L  C19  C11  C12  120.43  3.000
 H7L  C19  C11  C08  120.13  3.000
 H7L  C12  C11  C08  119.41  3.000
 H7L  H8   C12  C11  120.17  3.000
 H7L  H8   C12  C13  118.30  3.000
 H7L  C11  C12  C13  121.53  3.000
 H7L  H9   C14  C09  118.27  3.000
 H7L  H9   C14  C13  121.64  3.000
 H7L  C09  C14  C13  120.09  3.000
 H7L  H12  C16  H11  108.78  3.000
 H7L  H12  C16  H10  108.99  3.000
 H7L  H11  C16  H10  108.92  3.000
 H7L  H12  C16  O15  111.67  3.000
 H7L  H11  C16  O15  111.84  3.000
 H7L  H10  C16  O15  106.55  3.000
 H7L  H15  C18  H14  108.80  3.000
 H7L  H15  C18  H13  108.95  3.000
 H7L  H14  C18  H13  108.99  3.000
 H7L  H15  C18  O17  111.78  3.000
 H7L  H14  C18  O17  111.68  3.000
 H7L  H13  C18  O17  106.56  3.000
 H7L  H17  C19  H16  107.15  3.000
 H7L  H17  C19  O20  111.62  3.000
 H7L  H16  C19  O20  111.36  3.000
 H7L  H17  C19  C11  109.45  3.000
 H7L  H16  C19  C11  108.67  3.000
 H7L  O20  C19  C11  108.54  3.000
 H7L  H18  C23  C25  115.19  3.000
 H7L  H18  C23  C26  115.40  3.000
 H7L  C25  C23  C26   85.40  3.000
 H7L  H18  C23  C22  110.02  3.000
 H7L  C26  C23  C22  116.08  3.000
 H7L  C25  C23  C22  112.99  3.000
 H7L  H20  C25  H19  108.23  3.000
 H7L  H20  C25  N24  114.75  3.000
 H7L  H19  C25  N24  114.87  3.000
 H7L  H20  C25  C23  111.97  3.000
 H7L  H19  C25  C23  116.83  3.000
 H7L  N24  C25  C23   89.47  3.000
 H7L  C08  N07  C04  119.49  3.000
 H7L  H21  N24  C25  114.84  3.000
 H7L  H21  N24  C26  114.86  3.000
 H7L  C25  N24  C26   90.73  3.000
 H7L  C16  O15  C13  118.34  3.000
 H7L  C18  O17  C01  118.41  3.000
 H7L  H23  O20  C19  107.87  3.000
 H7L  C22  S21  C10  103.01  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
 H7L  CONST_01  C13  C14  C09  C10   180.00   0.0  0
 H7L  CONST_02  C11  C08  C09  C10   180.00   0.0  0
 H7L  CONST_03  N07  C08  C09  C10     0.00   0.0  0
 H7L  CONST_04  N07  C04  C05  C10     0.00   0.0  0
 H7L  CONST_05  C03  C04  C05  C10   180.00   0.0  0
 H7L  CONST_06  C01  C06  C05  C10   180.00   0.0  0
 H7L  CONST_07  C08  C11  C12  C13     0.00   0.0  0
 H7L  CONST_08  C08  C09  C14  C13     0.00   0.0  0
 H7L  CONST_09  C04  C05  C06  C01     0.00   0.0  0
 H7L  CONST_10  C04  C03  C02  C01     0.00   0.0  0
 H7L  CONST_11  N07  C04  C03  C02   180.00   0.0  0
 H7L  CONST_12  C05  C04  C03  C02     0.00   0.0  0
 H7L  CONST_13  C05  C06  C01  C02     0.00   0.0  0
 H7L  CONST_14  C08  N07  C04  C03   180.00   0.0  0
 H7L  CONST_15  C06  C05  C04  C03     0.00   0.0  0
 H7L  CONST_16  C06  C01  C02  C03     0.00   0.0  0
 H7L  CONST_17  C11  C08  N07  C04   180.00   0.0  0
 H7L  CONST_18  C09  C08  N07  C04     0.00   0.0  0
 H7L  CONST_19  C09  C10  C05  C04     0.00   0.0  0
 H7L  CONST_20  C14  C09  C10  C05   180.00   0.0  0
 H7L  CONST_21  C08  C09  C10  C05     0.00   0.0  0
 H7L  CONST_22  C08  N07  C04  C05     0.00   0.0  0
 H7L  CONST_23  C09  C10  C05  C06   180.00   0.0  0
 H7L  CONST_24  N07  C04  C05  C06   180.00   0.0  0
 H7L  CONST_25  C12  C13  C14  C09     0.00   0.0  0
 H7L  CONST_26  C12  C11  C08  C09     0.00   0.0  0
 H7L  CONST_27  C14  C13  C12  C11     0.00   0.0  0
 H7L  CONST_28  C14  C09  C08  C11     0.00   0.0  0
 H7L  CONST_29  N07  C08  C11  C12   180.00   0.0  0
 H7L  CONST_30  N07  C08  C09  C14   180.00   0.0  0
 H7L  CONST_31  C19  C11  C12  C13   180.00   0.0  0
 H7L  CONST_32  O17  C01  C02  C03   180.00   0.0  0
 H7L  CONST_33  S21  C10  C05  C04   180.00   0.0  0
 H7L  CONST_34  O17  C01  C06  C05   180.00   0.0  0
 H7L  CONST_35  S21  C10  C05  C06     0.00   0.0  0
 H7L  CONST_36  S21  C10  C09  C08   180.00   0.0  0
 H7L  CONST_37  O15  C13  C14  C09   180.00   0.0  0
 H7L  CONST_38  C19  C11  C08  C09   180.00   0.0  0
 H7L  CONST_39  O15  C13  C12  C11   180.00   0.0  0
 H7L  CONST_40  S21  C10  C09  C14     0.00   0.0  0
 H7L  CONST_41  N07  C08  C11  C19     0.00   0.0  0
 H7L  CONST_42  H9   C14  C09  C10     0.00   0.0  0
 H7L  CONST_43  H7   C06  C05  C10     0.00   0.0  0
 H7L  CONST_44  H6   C03  C02  C01   180.00   0.0  0
 H7L  CONST_45  H7   C06  C01  C02   180.00   0.0  0
 H7L  CONST_46  H7   C06  C05  C04   180.00   0.0  0
 H7L  CONST_47  H5   C02  C03  C04   180.00   0.0  0
 H7L  CONST_48  H6   C03  C04  C05   180.00   0.0  0
 H7L  CONST_49  H5   C02  C01  C06   180.00   0.0  0
 H7L  CONST_50  H8   C12  C11  C08   180.00   0.0  0
 H7L  CONST_51  H9   C14  C09  C08   180.00   0.0  0
 H7L  CONST_52  H9   C14  C13  C12   180.00   0.0  0
 H7L  CONST_53  H8   C12  C13  C14   180.00   0.0  0
 H7L  CONST_54  H6   C03  C04  N07     0.00   0.0  0
 H7L  Var_01    C23  C25  N24  C26    17.03  30.0  1
 H7L  Var_02    H19  C25  N24  C26   136.58  30.0  1
 H7L  Var_03    H20  C25  N24  C26   -97.03  30.0  1
 H7L  Var_04    H21  N24  C25  C23   135.00  30.0  1
 H7L  Var_05    H21  N24  C26  C23  -135.01  30.0  1
 H7L  Var_06    H3   C26  N24  C25    96.63  30.0  1
 H7L  Var_07    H4   C26  N24  C25  -137.31  30.0  1
 H7L  Var_08    C23  C22  S21  C10    79.72  30.0  2
 H7L  Var_09    C09  C10  S21  C22  -105.50  30.0  2
 H7L  Var_10    C05  C10  S21  C22    77.45  30.0  2
 H7L  Var_11    C18  O17  C01  C02  -179.97  30.0  2
 H7L  Var_12    C18  O17  C01  C06    -0.08  30.0  2
 H7L  Var_13    O20  C19  C11  C08   -77.19  30.0  1
 H7L  Var_14    C16  O15  C13  C12  -177.87  30.0  2
 H7L  Var_15    O20  C19  C11  C12   100.84  30.0  1
 H7L  Var_16    C16  O15  C13  C14     1.76  30.0  2
 H7L  Var_17    H16  C19  C11  C08   161.56  30.0  1
 H7L  Var_18    H17  C19  C11  C08    44.85  30.0  1
 H7L  Var_19    H16  C19  C11  C12   -20.42  30.0  1
 H7L  Var_20    H17  C19  C11  C12  -137.12  30.0  1
 H7L  Var_21    H1   C22  S21  C10   -46.57  30.0  2
 H7L  Var_22    H2   C22  S21  C10  -160.61  30.0  2
 H7L  Var_23    H10  C16  O15  C13   178.73  30.0  3
 H7L  Var_24    H11  C16  O15  C13   -62.36  30.0  3
 H7L  Var_25    H12  C16  O15  C13    59.81  30.0  3
 H7L  Var_26    H13  C18  O17  C01  -179.80  30.0  3
 H7L  Var_27    H14  C18  O17  C01   -60.88  30.0  3
 H7L  Var_28    H15  C18  O17  C01    61.28  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
 H7L  chir_01  C23  C25  C26  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
 H7L  plan-1  C10  0.020
 H7L  plan-1  C13  0.020
 H7L  plan-1  C01  0.020
 H7L  plan-1  C02  0.020
 H7L  plan-1  C03  0.020
 H7L  plan-1  C04  0.020
 H7L  plan-1  C05  0.020
 H7L  plan-1  C06  0.020
 H7L  plan-1  C08  0.020
 H7L  plan-1  C09  0.020
 H7L  plan-1  C11  0.020
 H7L  plan-1  C12  0.020
 H7L  plan-1  C14  0.020
 H7L  plan-1  C19  0.020
 H7L  plan-1  N07  0.020
 H7L  plan-1  O15  0.020
 H7L  plan-1  O17  0.020
 H7L  plan-1  S21  0.020
 H7L  plan-1  H5   0.020
 H7L  plan-1  H6   0.020
 H7L  plan-1  H7   0.020
 H7L  plan-1  H8   0.020
 H7L  plan-1  H9   0.020

