# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 12:54:55 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: 9H-fluorene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1c2ccccc2c3ccccc13
#
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
 9FL  9FL  '9H-fluorene              '  ligand  23  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9FL
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
 9FL  C9   C  CH2   0  -0.526   0.0035   1.8231  -0.0163
 9FL  C8A  C  CR56  0   0.039   1.1736   0.8788  -0.0150
 9FL  C8   C  CR16  0  -0.318   2.5282   1.1614  -0.0263
 9FL  C7   C  CR16  0  -0.263   3.4353   0.1058  -0.0215
 9FL  C6   C  CR16  0  -0.258   2.9896  -1.2134  -0.0052
 9FL  C5   C  CR16  0  -0.345   1.6307  -1.5019   0.0063
 9FL  C4B  C  CR56  0   0.121   0.7262  -0.4479   0.0010
 9FL  C4A  C  CR56  0   0.121  -0.7351  -0.4427   0.0082
 9FL  C9A  C  CR56  0   0.039  -1.1732   0.8871  -0.0025
 9FL  C1   C  CR16  0  -0.318  -2.5258   1.1792   0.0007
 9FL  C2   C  CR16  0  -0.263  -3.4403   0.1301   0.0151
 9FL  C3   C  CR16  0  -0.258  -3.0039  -1.1923   0.0265
 9FL  C4   C  CR16  0  -0.345  -1.6469  -1.4903   0.0229
 9FL  H1   H  HCH2  0   0.278   0.0100   2.4833   0.8559
 9FL  H2   H  HCH2  0   0.278   0.0015   2.4733  -0.8958
 9FL  H3   H  HCR6  0   0.252   2.8814   2.1856  -0.0393
 9FL  H4   H  HCR6  0   0.255   4.4981   0.3104  -0.0301
 9FL  H6   H  HCR6  0   0.256   3.7099  -2.0210  -0.0011
 9FL  H7   H  HCR6  0   0.246   1.2905  -2.5305   0.0193
 9FL  H8   H  HCR6  0   0.252  -2.8723   2.2058  -0.0073
 9FL  H9   H  HCR6  0   0.255  -4.5017   0.3424   0.0185
 9FL  H11  H  HCR6  0   0.256  -3.7297  -1.9949   0.0378
 9FL  H12  H  HCR6  0   0.246  -1.3139  -2.5215   0.0305

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
 9FL  C7   C6   aromatic  1.393  0.020  1.393
 9FL  C7   C8   aromatic  1.392  0.020  1.392
 9FL  C6   C5   aromatic  1.389  0.020  1.389
 9FL  C8   C8A  aromatic  1.384  0.020  1.384
 9FL  C5   C4B  aromatic  1.389  0.020  1.389
 9FL  C8A  C4B  aromatic  1.400  0.020  1.400
 9FL  C8A  C9   single    1.504  0.020  1.504
 9FL  C4B  C4A  aromatic  1.461  0.020  1.461
 9FL  C9   C9A  single    1.504  0.020  1.504
 9FL  C4A  C9A  aromatic  1.400  0.020  1.400
 9FL  C4A  C4   aromatic  1.389  0.020  1.389
 9FL  C9A  C1   aromatic  1.384  0.020  1.384
 9FL  C4   C3   aromatic  1.389  0.020  1.389
 9FL  C1   C2   aromatic  1.392  0.020  1.392
 9FL  C3   C2   aromatic  1.393  0.020  1.393
 9FL  C9   H1   single    0.970  0.020  1.090
 9FL  C9   H2   single    0.970  0.020  1.090
 9FL  C8   H3   single    0.930  0.020  1.080
 9FL  C7   H4   single    0.930  0.020  1.080
 9FL  C6   H6   single    0.930  0.020  1.080
 9FL  C5   H7   single    0.930  0.020  1.080
 9FL  C1   H8   single    0.930  0.020  1.080
 9FL  C2   H9   single    0.930  0.020  1.080
 9FL  C3   H11  single    0.930  0.020  1.080
 9FL  C4   H12  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
 9FL  H2   C9   H1   106.41  3.000
 9FL  H2   C9   C9A  112.08  3.000
 9FL  H1   C9   C9A  111.90  3.000
 9FL  H2   C9   C8A  112.05  3.000
 9FL  H1   C9   C8A  111.94  3.000
 9FL  C9A  C9   C8A  102.59  3.000
 9FL  C4B  C8A  C8   120.43  3.000
 9FL  C4B  C8A  C9   110.27  3.000
 9FL  C8   C8A  C9   129.31  3.000
 9FL  H3   C8   C7   120.30  3.000
 9FL  H3   C8   C8A  120.82  3.000
 9FL  C7   C8   C8A  118.88  3.000
 9FL  H4   C7   C6   119.57  3.000
 9FL  H4   C7   C8   119.77  3.000
 9FL  C6   C7   C8   120.66  3.000
 9FL  H6   C6   C5   119.74  3.000
 9FL  H6   C6   C7   119.60  3.000
 9FL  C5   C6   C7   120.66  3.000
 9FL  H7   C5   C4B  121.07  3.000
 9FL  H7   C5   C6   120.28  3.000
 9FL  C4B  C5   C6   118.64  3.000
 9FL  C4A  C4B  C5   130.83  3.000
 9FL  C4A  C4B  C8A  108.43  3.000
 9FL  C5   C4B  C8A  120.73  3.000
 9FL  C4   C4A  C9A  120.73  3.000
 9FL  C4   C4A  C4B  130.83  3.000
 9FL  C9A  C4A  C4B  108.44  3.000
 9FL  C1   C9A  C4A  120.42  3.000
 9FL  C1   C9A  C9   129.31  3.000
 9FL  C4A  C9A  C9   110.27  3.000
 9FL  H8   C1   C2   120.28  3.000
 9FL  H8   C1   C9A  120.83  3.000
 9FL  C2   C1   C9A  118.89  3.000
 9FL  H9   C2   C3   119.58  3.000
 9FL  H9   C2   C1   119.76  3.000
 9FL  C3   C2   C1   120.66  3.000
 9FL  H11  C3   C4   119.74  3.000
 9FL  H11  C3   C2   119.61  3.000
 9FL  C4   C3   C2   120.65  3.000
 9FL  H12  C4   C3   120.28  3.000
 9FL  H12  C4   C4A  121.07  3.000
 9FL  C3   C4   C4A  118.65  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
 9FL  CONST_01  C6   C7   C8   C8A    0.00   0.0  0
 9FL  CONST_02  C6   C5   C4B  C8A    0.00   0.0  0
 9FL  CONST_03  C9A  C4A  C4B  C8A    0.00   0.0  0
 9FL  CONST_04  C4   C4A  C4B  C8A  180.00   0.0  0
 9FL  CONST_05  C5   C6   C7   C8     0.00   0.0  0
 9FL  CONST_06  C5   C4B  C8A  C8     0.00   0.0  0
 9FL  CONST_07  C4A  C4B  C8A  C8   180.00   0.0  0
 9FL  CONST_08  C4B  C5   C6   C7     0.00   0.0  0
 9FL  CONST_09  C4B  C8A  C8   C7     0.00   0.0  0
 9FL  CONST_10  C4A  C4B  C5   C6   180.00   0.0  0
 9FL  CONST_11  C9A  C4A  C4B  C5   180.00   0.0  0
 9FL  CONST_12  C4   C4A  C4B  C5     0.00   0.0  0
 9FL  CONST_13  C1   C9A  C4A  C4B  180.00   0.0  0
 9FL  CONST_14  C3   C4   C4A  C4B  180.00   0.0  0
 9FL  CONST_15  C2   C1   C9A  C4A    0.00   0.0  0
 9FL  CONST_16  C2   C3   C4   C4A    0.00   0.0  0
 9FL  CONST_17  C3   C4   C4A  C9A    0.00   0.0  0
 9FL  CONST_18  C3   C2   C1   C9A    0.00   0.0  0
 9FL  CONST_19  C4   C4A  C9A  C1     0.00   0.0  0
 9FL  CONST_20  C4   C3   C2   C1     0.00   0.0  0
 9FL  CONST_21  H3   C8   C8A  C9     0.00   0.0  0
 9FL  CONST_22  H8   C1   C9A  C9     0.00   0.0  0
 9FL  CONST_23  H4   C7   C8   C8A  180.00   0.0  0
 9FL  CONST_24  H7   C5   C4B  C8A  180.00   0.0  0
 9FL  CONST_25  H6   C6   C7   C8   180.00   0.0  0
 9FL  CONST_26  H12  C4   C4A  C4B    0.00   0.0  0
 9FL  CONST_27  H11  C3   C4   C4A  180.00   0.0  0
 9FL  CONST_28  H9   C2   C1   C9A  180.00   0.0  0
 9FL  Var_01    H1   C9   C8A  C8   -59.96  30.0  1

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
 9FL  plan-1  C9   0.020
 9FL  plan-1  C8A  0.020
 9FL  plan-1  C8   0.020
 9FL  plan-1  C7   0.020
 9FL  plan-1  C6   0.020
 9FL  plan-1  C5   0.020
 9FL  plan-1  C4B  0.020
 9FL  plan-1  C4A  0.020
 9FL  plan-1  C9A  0.020
 9FL  plan-1  C1   0.020
 9FL  plan-1  C2   0.020
 9FL  plan-1  C3   0.020
 9FL  plan-1  C4   0.020
 9FL  plan-1  H3   0.020
 9FL  plan-1  H4   0.020
 9FL  plan-1  H6   0.020
 9FL  plan-1  H7   0.020
 9FL  plan-1  H8   0.020
 9FL  plan-1  H9   0.020
 9FL  plan-1  H11  0.020
 9FL  plan-1  H12  0.020

