# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 14:49:20 2021
#   Inital geometry file: a 77 line input string
#   Ligand name: 9-oxo-9H-fluorene-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1cccc2C(=O)c3ccccc3c12
#
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
 R6T  R6T  9-oxo-9H-fluorene-4-carboxamide  ligand  26  17  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R6T
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
 R6T  O1   O  O     0  -0.472  -14.9114  -14.2873  -1.4344
 R6T  C14  C  C     0   0.437  -15.3844  -14.1479  -0.3165
 R6T  N    N  NH2   0  -0.785  -14.8585  -13.3541   0.6230
 R6T  C6   C  CR6   0  -0.123  -16.6478  -14.8451   0.0864
 R6T  C5   C  CR16  0  -0.251  -17.7075  -14.0724   0.5787
 R6T  C4   C  CR16  0  -0.257  -18.9357  -14.6278   0.9006
 R6T  C3   C  CR16  0  -0.275  -19.1369  -15.9958   0.7519
 R6T  C2   C  CR56  0  -0.096  -18.0903  -16.7567   0.2778
 R6T  C7   C  CR5   0   0.347  -18.0588  -18.2251   0.0625
 R6T  O2   O  O     0  -0.361  -18.9607  -19.0079   0.2467
 R6T  C8   C  CR56  0  -0.082  -16.6896  -18.5197  -0.4175
 R6T  C13  C  CR16  0  -0.270  -16.1402  -19.7446  -0.7335
 R6T  C12  C  CR16  0  -0.262  -14.8101  -19.7816  -1.1430
 R6T  C11  C  CR16  0  -0.227  -14.0772  -18.6054  -1.2210
 R6T  C10  C  CR16  0  -0.357  -14.6401  -17.3674  -0.9053
 R6T  C9   C  CR56  0   0.119  -15.9618  -17.3244  -0.4987
 R6T  C1   C  CR56  0   0.184  -16.8476  -16.2108  -0.0697
 R6T  H1   H  HNH2  0   0.410  -14.0186  -12.8301   0.4345
 R6T  H2   H  HNH2  0   0.417  -15.2214  -13.3250   1.5606
 R6T  H3   H  HCR6  0   0.280  -17.5709  -13.0049   0.6973
 R6T  H4   H  HCR6  0   0.275  -19.7316  -13.9947   1.2679
 R6T  H5   H  HCR6  0   0.273  -20.0855  -16.4506   1.0067
 R6T  H8   H  HCR6  0   0.269  -16.7256  -20.6522  -0.6579
 R6T  H9   H  HCR6  0   0.270  -14.3460  -20.7251  -1.3965
 R6T  H10  H  HCR6  0   0.272  -13.0427  -18.6437  -1.5365
 R6T  H11  H  HCR6  0   0.265  -14.0351  -16.4784  -0.9889

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
 R6T  O1   C14  double    1.222  0.020  1.222
 R6T  C11  C12  aromatic  1.388  0.020  1.388
 R6T  C11  C10  aromatic  1.396  0.020  1.396
 R6T  C12  C13  aromatic  1.392  0.020  1.392
 R6T  C10  C9   aromatic  1.384  0.020  1.384
 R6T  C13  C8   aromatic  1.379  0.020  1.379
 R6T  C9   C8   aromatic  1.402  0.020  1.402
 R6T  C9   C1   aromatic  1.486  0.020  1.486
 R6T  C14  C6   single    1.498  0.020  1.498
 R6T  C14  N    single    1.338  0.020  1.338
 R6T  C8   C7   single    1.481  0.020  1.481
 R6T  O2   C7   double    1.208  0.020  1.208
 R6T  C1   C6   aromatic  1.389  0.020  1.389
 R6T  C1   C2   aromatic  1.401  0.020  1.401
 R6T  C6   C5   aromatic  1.401  0.020  1.401
 R6T  C7   C2   single    1.484  0.020  1.484
 R6T  C2   C3   aromatic  1.378  0.020  1.378
 R6T  C5   C4   aromatic  1.386  0.020  1.386
 R6T  C3   C4   aromatic  1.391  0.020  1.391
 R6T  N    H1   single    0.860  0.020  1.020
 R6T  N    H2   single    0.860  0.020  1.020
 R6T  C5   H3   single    0.930  0.020  1.080
 R6T  C4   H4   single    0.930  0.020  1.080
 R6T  C3   H5   single    0.930  0.020  1.080
 R6T  C13  H8   single    0.930  0.020  1.080
 R6T  C12  H9   single    0.930  0.020  1.080
 R6T  C11  H10  single    0.930  0.020  1.080
 R6T  C10  H11  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
 R6T  C6   C14  N    114.76  3.000
 R6T  N    C14  O1   123.92  3.000
 R6T  C6   C14  O1   121.29  3.000
 R6T  H2   N    H1   117.38  3.000
 R6T  H2   N    C14  122.01  3.000
 R6T  H1   N    C14  120.33  3.000
 R6T  C1   C6   C5   118.23  3.000
 R6T  C5   C6   C14  118.41  3.000
 R6T  C1   C6   C14  123.27  3.000
 R6T  H3   C5   C4   118.78  3.000
 R6T  H3   C5   C6   119.14  3.000
 R6T  C4   C5   C6   122.07  3.000
 R6T  H4   C4   C3   120.38  3.000
 R6T  H4   C4   C5   119.77  3.000
 R6T  C3   C4   C5   119.85  3.000
 R6T  H5   C3   C2   120.97  3.000
 R6T  H5   C3   C4   121.00  3.000
 R6T  C2   C3   C4   118.03  3.000
 R6T  C1   C2   C7   109.31  3.000
 R6T  C7   C2   C3   127.74  3.000
 R6T  C1   C2   C3   122.95  3.000
 R6T  C8   C7   O2   127.65  3.000
 R6T  O2   C7   C2   127.08  3.000
 R6T  C8   C7   C2   105.27  3.000
 R6T  C9   C8   C13  122.50  3.000
 R6T  C9   C8   C7   109.22  3.000
 R6T  C13  C8   C7   128.27  3.000
 R6T  H8   C13  C12  120.98  3.000
 R6T  H8   C13  C8   120.88  3.000
 R6T  C12  C13  C8   118.14  3.000
 R6T  H9   C12  C11  119.96  3.000
 R6T  H9   C12  C13  120.14  3.000
 R6T  C11  C12  C13  119.90  3.000
 R6T  H10  C11  C10  118.87  3.000
 R6T  H10  C11  C12  119.41  3.000
 R6T  C10  C11  C12  121.72  3.000
 R6T  H11  C10  C9   122.21  3.000
 R6T  H11  C10  C11  119.16  3.000
 R6T  C9   C10  C11  118.63  3.000
 R6T  C1   C9   C10  132.65  3.000
 R6T  C1   C9   C8   108.23  3.000
 R6T  C10  C9   C8   119.11  3.000
 R6T  C9   C1   C2   107.95  3.000
 R6T  C2   C1   C6   118.87  3.000
 R6T  C9   C1   C6   133.11  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
 R6T  CONST_01  C10  C9   C1   C6     0.00   0.0  0
 R6T  CONST_02  C8   C9   C1   C6   180.00   0.0  0
 R6T  CONST_03  C3   C2   C1   C6     0.00   0.0  0
 R6T  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 R6T  CONST_05  C9   C1   C6   C5   180.00   0.0  0
 R6T  CONST_06  C2   C1   C6   C5     0.00   0.0  0
 R6T  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 R6T  CONST_08  C1   C6   C5   C4     0.00   0.0  0
 R6T  CONST_09  C1   C2   C3   C4     0.00   0.0  0
 R6T  CONST_10  C9   C1   C2   C3   180.00   0.0  0
 R6T  CONST_11  C10  C9   C1   C2   180.00   0.0  0
 R6T  CONST_12  C8   C9   C1   C2     0.00   0.0  0
 R6T  CONST_13  C11  C12  C13  C8     0.00   0.0  0
 R6T  CONST_14  C11  C10  C9   C8     0.00   0.0  0
 R6T  CONST_15  C10  C11  C12  C13    0.00   0.0  0
 R6T  CONST_16  C10  C9   C8   C13    0.00   0.0  0
 R6T  CONST_17  C1   C9   C8   C13  180.00   0.0  0
 R6T  CONST_18  C9   C10  C11  C12    0.00   0.0  0
 R6T  CONST_19  C9   C8   C13  C12    0.00   0.0  0
 R6T  CONST_20  C1   C9   C10  C11  180.00   0.0  0
 R6T  CONST_21  C9   C1   C6   C14    0.00   0.0  0
 R6T  CONST_22  C2   C1   C6   C14  180.00   0.0  0
 R6T  CONST_23  C4   C5   C6   C14  180.00   0.0  0
 R6T  CONST_24  H4   C4   C5   C6   180.00   0.0  0
 R6T  CONST_25  H5   C3   C4   C5   180.00   0.0  0
 R6T  CONST_26  H3   C5   C4   C3   180.00   0.0  0
 R6T  CONST_27  H8   C13  C8   C7     0.00   0.0  0
 R6T  CONST_28  H9   C12  C13  C8   180.00   0.0  0
 R6T  CONST_29  H11  C10  C9   C8   180.00   0.0  0
 R6T  CONST_30  H10  C11  C12  C13  180.00   0.0  0
 R6T  CONST_31  H1   N    C14  C6   180.00   0.0  0
 R6T  CONST_32  H2   N    C14  C6     0.00   0.0  0
 R6T  Var_01    O2   C7   C2   C3     1.35  30.0  1
 R6T  Var_02    C13  C8   C7   O2    -1.31  30.0  1
 R6T  Var_03    C1   C6   C14  O1    51.56  30.0  2

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
 R6T  plan-1  O1   0.020
 R6T  plan-1  C14  0.020
 R6T  plan-1  N    0.020
 R6T  plan-1  C6   0.020
 R6T  plan-1  H1   0.020
 R6T  plan-1  H2   0.020
 R6T  plan-2  C14  0.020
 R6T  plan-2  C6   0.020
 R6T  plan-2  C5   0.020
 R6T  plan-2  C4   0.020
 R6T  plan-2  C3   0.020
 R6T  plan-2  C2   0.020
 R6T  plan-2  C7   0.020
 R6T  plan-2  C8   0.020
 R6T  plan-2  C13  0.020
 R6T  plan-2  C12  0.020
 R6T  plan-2  C11  0.020
 R6T  plan-2  C10  0.020
 R6T  plan-2  C9   0.020
 R6T  plan-2  C1   0.020
 R6T  plan-2  H3   0.020
 R6T  plan-2  H4   0.020
 R6T  plan-2  H5   0.020
 R6T  plan-2  H8   0.020
 R6T  plan-2  H9   0.020
 R6T  plan-2  H10  0.020
 R6T  plan-2  H11  0.020
 R6T  plan-3  C2   0.020
 R6T  plan-3  C7   0.020
 R6T  plan-3  O2   0.020
 R6T  plan-3  C8   0.020

