# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 18:23:40 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CON=C1c2ccccc2c3ccccc13)C(=O)N[S](C)(=O)=O
#
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
 48R  48R  (2R)-3-[(9H-fluoren-9-ylideneamino)oxy]-2-methyl-N-(methylsulfonyl)propanamide  ligand  43  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_48R
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
 48R  O21  O  O     0  -0.431   3.5190  -1.5383   0.2363
 48R  C19  C  C     0   0.619   3.3224  -0.3584   0.0529
 48R  N20  N  NC1   0  -0.820   4.3458   0.5130  -0.2294
 48R  S22  S  S     0   1.359   5.9747   0.0963  -0.1977
 48R  O23  O  OS    0  -0.639   6.2442  -0.6496   1.0146
 48R  C24  C  CH3   0  -0.792   6.1730  -0.9663  -1.5996
 48R  O25  O  OS    0  -0.654   6.6711   1.3468  -0.4377
 48R  C17  C  CH1   0  -0.460   1.9622   0.2996   0.1340
 48R  C18  C  CH3   0  -0.656   1.8619   1.1077   1.4340
 48R  C16  C  CH2   0  -0.099   0.8829  -0.7673   0.0314
 48R  O15  O  O2    0  -0.394  -0.3604  -0.0810  -0.0200
 48R  N14  N  N     0  -0.090  -1.3878  -0.9522   0.0093
 48R  C07  C  CR5   0   0.106  -2.5336  -0.3943  -0.0245
 48R  C08  C  CR56  0   0.029  -3.7634  -1.2022   0.0089
 48R  C09  C  CR56  0   0.109  -4.8616  -0.3355  -0.0261
 48R  C10  C  CR16  0  -0.345  -6.1532  -0.8339  -0.0019
 48R  C11  C  CR16  0  -0.248  -6.3306  -2.2127   0.0593
 48R  C12  C  CR16  0  -0.262  -5.2360  -3.0726   0.0935
 48R  C13  C  CR16  0  -0.294  -3.9375  -2.5732   0.0687
 48R  C02  C  CR56  0   0.084  -4.3613   1.0401  -0.0844
 48R  C03  C  CR56  0   0.043  -2.9540   1.0171  -0.0864
 48R  C01  C  CR16  0  -0.340  -5.0512   2.2377  -0.1304
 48R  C06  C  CR16  0  -0.243  -4.3258   3.4243  -0.1792
 48R  C05  C  CR16  0  -0.255  -2.9362   3.4061  -0.1834
 48R  C04  C  CR16  0  -0.293  -2.2359   2.2035  -0.1375
 48R  H1   H  HNC1  0   0.448   4.1475   1.4802  -0.4581
 48R  H2   H  HCH3  0   0.314   7.2237  -1.2502  -1.6379
 48R  H3   H  HCH3  0   0.301   5.5531  -1.8507  -1.4789
 48R  H4   H  HCH3  0   0.303   5.8981  -0.4190  -2.4977
 48R  H5   H  HCH1  0   0.294   1.8658   0.9847  -0.7155
 48R  H6   H  HCH3  0   0.241   1.9798   0.4614   2.3047
 48R  H7   H  HCH3  0   0.250   2.6212   1.8876   1.4828
 48R  H8   H  HCH3  0   0.257   0.8914   1.5950   1.5058
 48R  H9   H  HCH2  0   0.244   1.0091  -1.3729  -0.8705
 48R  H10  H  HCH2  0   0.233   0.9097  -1.4302   0.8999
 48R  H11  H  HCR6  0   0.252  -7.0101  -0.1725  -0.0307
 48R  H12  H  HCR6  0   0.263  -7.3322  -2.6220   0.0818
 48R  H13  H  HCR6  0   0.263  -5.3966  -4.1416   0.1402
 48R  H14  H  HCR6  0   0.257  -3.0890  -3.2444   0.0963
 48R  H15  H  HCR6  0   0.253  -6.1337   2.2601  -0.1276
 48R  H16  H  HCR6  0   0.266  -4.8498   4.3704  -0.2154
 48R  H17  H  HCR6  0   0.264  -2.3878   4.3379  -0.2237
 48R  H18  H  HCR6  0   0.263  -1.1568   2.2161  -0.1458

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
 48R  O23  S22  double    1.449  0.020  1.449
 48R  O21  C19  double    1.210  0.020  1.210
 48R  C24  S22  single    1.770  0.020  1.770
 48R  S22  O25  double    1.451  0.020  1.451
 48R  S22  N20  single    1.682  0.020  1.682
 48R  C19  N20  single    1.374  0.020  1.374
 48R  C19  C17  single    1.513  0.020  1.513
 48R  C18  C17  single    1.534  0.020  1.534
 48R  C17  C16  single    1.521  0.020  1.521
 48R  C05  C04  aromatic  1.392  0.020  1.392
 48R  C05  C06  aromatic  1.390  0.020  1.390
 48R  C04  C03  aromatic  1.388  0.020  1.388
 48R  C16  O15  single    1.421  0.020  1.421
 48R  O15  N14  single    1.347  0.020  1.347
 48R  C06  C01  aromatic  1.392  0.020  1.392
 48R  C03  C07  single    1.474  0.020  1.474
 48R  C03  C02  aromatic  1.407  0.020  1.407
 48R  N14  C07  double    1.275  0.020  1.275
 48R  C01  C02  aromatic  1.383  0.020  1.383
 48R  C07  C08  single    1.472  0.020  1.472
 48R  C02  C09  aromatic  1.465  0.020  1.465
 48R  C08  C09  aromatic  1.399  0.020  1.399
 48R  C08  C13  aromatic  1.383  0.020  1.383
 48R  C09  C10  aromatic  1.385  0.020  1.385
 48R  C13  C12  aromatic  1.391  0.020  1.391
 48R  C10  C11  aromatic  1.392  0.020  1.392
 48R  C12  C11  aromatic  1.392  0.020  1.392
 48R  N20  H1   single    0.860  0.020  1.020
 48R  C24  H2   single    0.970  0.020  1.090
 48R  C24  H3   single    0.970  0.020  1.090
 48R  C24  H4   single    0.970  0.020  1.090
 48R  C17  H5   single    0.970  0.020  1.090
 48R  C18  H6   single    0.970  0.020  1.090
 48R  C18  H7   single    0.970  0.020  1.090
 48R  C18  H8   single    0.970  0.020  1.090
 48R  C16  H9   single    0.970  0.020  1.090
 48R  C16  H10  single    0.970  0.020  1.090
 48R  C10  H11  single    0.930  0.020  1.080
 48R  C11  H12  single    0.930  0.020  1.080
 48R  C12  H13  single    0.930  0.020  1.080
 48R  C13  H14  single    0.930  0.020  1.080
 48R  C01  H15  single    0.930  0.020  1.080
 48R  C06  H16  single    0.930  0.020  1.080
 48R  C05  H17  single    0.930  0.020  1.080
 48R  C04  H18  single    0.930  0.020  1.080

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
 48R  C17  C19  N20  113.88  3.000
 48R  C17  C19  O21  124.19  3.000
 48R  N20  C19  O21  121.92  3.000
 48R  H1   N20  S22  115.49  3.000
 48R  H1   N20  C19  120.40  3.000
 48R  S22  N20  C19  124.10  3.000
 48R  O25  S22  C24  109.42  3.000
 48R  O25  S22  O23  119.52  3.000
 48R  C24  S22  O23  109.44  3.000
 48R  O25  S22  N20  104.37  3.000
 48R  C24  S22  N20  104.02  3.000
 48R  O23  S22  N20  108.88  3.000
 48R  H4   C24  H3   110.93  3.000
 48R  H4   C24  H2   110.26  3.000
 48R  H3   C24  H2   110.00  3.000
 48R  H4   C24  S22  108.89  3.000
 48R  H3   C24  S22  109.67  3.000
 48R  H2   C24  S22  107.00  3.000
 48R  H5   C17  C16  108.89  3.000
 48R  H5   C17  C18  108.78  3.000
 48R  C16  C17  C18  112.35  3.000
 48R  H5   C17  C19  108.03  3.000
 48R  C16  C17  C19  109.22  3.000
 48R  C18  C17  C19  109.47  3.000
 48R  H8   C18  H7   107.34  3.000
 48R  H8   C18  H6   108.00  3.000
 48R  H7   C18  H6   108.24  3.000
 48R  H8   C18  C17  110.49  3.000
 48R  H7   C18  C17  111.69  3.000
 48R  H6   C18  C17  110.93  3.000
 48R  H10  C16  H9   108.46  3.000
 48R  H10  C16  O15  110.07  3.000
 48R  H9   C16  O15  109.79  3.000
 48R  H10  C16  C17  110.76  3.000
 48R  H9   C16  C17  111.23  3.000
 48R  O15  C16  C17  106.53  3.000
 48R  N14  O15  C16  110.74  3.000
 48R  C07  N14  O15  113.69  3.000
 48R  C03  C07  C08  106.75  3.000
 48R  C08  C07  N14  120.67  3.000
 48R  C03  C07  N14  132.57  3.000
 48R  C13  C08  C09  121.07  3.000
 48R  C13  C08  C07  130.56  3.000
 48R  C09  C08  C07  108.37  3.000
 48R  C02  C09  C10  131.10  3.000
 48R  C10  C09  C08  120.57  3.000
 48R  C02  C09  C08  108.33  3.000
 48R  H11  C10  C11  120.36  3.000
 48R  H11  C10  C09  121.18  3.000
 48R  C11  C10  C09  118.45  3.000
 48R  H12  C11  C12  119.58  3.000
 48R  H12  C11  C10  119.58  3.000
 48R  C12  C11  C10  120.84  3.000
 48R  H13  C12  C13  119.59  3.000
 48R  H13  C12  C11  119.64  3.000
 48R  C13  C12  C11  120.77  3.000
 48R  H14  C13  C12  120.57  3.000
 48R  H14  C13  C08  121.14  3.000
 48R  C12  C13  C08  118.29  3.000
 48R  C01  C02  C03  120.86  3.000
 48R  C01  C02  C09  130.10  3.000
 48R  C03  C02  C09  109.04  3.000
 48R  C04  C03  C02  120.23  3.000
 48R  C02  C03  C07  107.51  3.000
 48R  C04  C03  C07  132.26  3.000
 48R  H15  C01  C06  120.24  3.000
 48R  H15  C01  C02  121.11  3.000
 48R  C06  C01  C02  118.65  3.000
 48R  H16  C06  C05  119.71  3.000
 48R  H16  C06  C01  119.61  3.000
 48R  C05  C06  C01  120.68  3.000
 48R  H17  C05  C04  119.35  3.000
 48R  H17  C05  C06  119.72  3.000
 48R  C04  C05  C06  120.94  3.000
 48R  H18  C04  C05  119.51  3.000
 48R  H18  C04  C03  121.85  3.000
 48R  C05  C04  C03  118.64  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
 48R  CONST_01  C03  C02  C09  C08    0.00   0.0  0
 48R  CONST_02  C01  C02  C09  C08  180.00   0.0  0
 48R  CONST_03  C11  C10  C09  C08    0.00   0.0  0
 48R  CONST_04  C11  C12  C13  C08    0.00   0.0  0
 48R  CONST_05  C04  C03  C02  C09  180.00   0.0  0
 48R  CONST_06  C06  C01  C02  C09  180.00   0.0  0
 48R  CONST_07  C12  C13  C08  C09    0.00   0.0  0
 48R  CONST_08  C12  C11  C10  C09    0.00   0.0  0
 48R  CONST_09  C03  C02  C09  C10  180.00   0.0  0
 48R  CONST_10  C01  C02  C09  C10    0.00   0.0  0
 48R  CONST_11  C13  C08  C09  C10    0.00   0.0  0
 48R  CONST_12  C13  C12  C11  C10    0.00   0.0  0
 48R  CONST_13  C02  C09  C10  C11  180.00   0.0  0
 48R  CONST_14  C02  C09  C08  C13  180.00   0.0  0
 48R  CONST_15  C05  C04  C03  C02    0.00   0.0  0
 48R  CONST_16  C05  C06  C01  C02    0.00   0.0  0
 48R  CONST_17  C06  C05  C04  C03    0.00   0.0  0
 48R  CONST_18  C06  C01  C02  C03    0.00   0.0  0
 48R  CONST_19  C04  C05  C06  C01    0.00   0.0  0
 48R  CONST_20  C04  C03  C02  C01    0.00   0.0  0
 48R  CONST_21  H18  C04  C03  C07    0.00   0.0  0
 48R  CONST_22  H14  C13  C08  C07    0.00   0.0  0
 48R  CONST_23  H11  C10  C09  C08  180.00   0.0  0
 48R  CONST_24  H13  C12  C13  C08  180.00   0.0  0
 48R  CONST_25  H15  C01  C02  C09    0.00   0.0  0
 48R  CONST_26  H12  C11  C10  C09  180.00   0.0  0
 48R  CONST_27  H16  C06  C01  C02  180.00   0.0  0
 48R  CONST_28  H17  C05  C04  C03  180.00   0.0  0
 48R  CONST_29  S22  N20  C19  O21    0.00   0.0  0
 48R  CONST_30  C17  C19  N20  S22  180.00   0.0  0
 48R  CONST_31  H1   N20  C19  O21  180.00   0.0  0
 48R  Var_01    C04  C03  C07  N14    0.51  30.0  1
 48R  Var_02    C09  C08  C07  N14  179.41  30.0  1
 48R  Var_03    C03  C07  N14  O15   -0.15  30.0  2
 48R  Var_04    O23  S22  N20  C19  -46.28  30.0  2
 48R  Var_05    H2   C24  S22  N20  178.81  30.0  3
 48R  Var_06    H9   C16  O15  N14   65.00  30.0  1

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
 48R  chir_01  C17  C19  C18  C16  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
 48R  plan-1  O21  0.020
 48R  plan-1  C19  0.020
 48R  plan-1  N20  0.020
 48R  plan-1  S22  0.020
 48R  plan-1  C17  0.020
 48R  plan-1  H1   0.020
 48R  plan-2  C07  0.020
 48R  plan-2  C08  0.020
 48R  plan-2  C09  0.020
 48R  plan-2  C10  0.020
 48R  plan-2  C11  0.020
 48R  plan-2  C12  0.020
 48R  plan-2  C13  0.020
 48R  plan-2  C02  0.020
 48R  plan-2  C03  0.020
 48R  plan-2  C01  0.020
 48R  plan-2  C06  0.020
 48R  plan-2  C05  0.020
 48R  plan-2  C04  0.020
 48R  plan-2  H11  0.020
 48R  plan-2  H12  0.020
 48R  plan-2  H13  0.020
 48R  plan-2  H14  0.020
 48R  plan-2  H15  0.020
 48R  plan-2  H16  0.020
 48R  plan-2  H17  0.020
 48R  plan-2  H18  0.020

