# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Jul 20 21:39:43 2021
#   Inital geometry file: a 70 line input string
#   Ligand name: 2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@@H](O)[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O
#
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
 C76  C76  2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide  ligand  30  18  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C76
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
 C76  C1   C  CH1   0   0.310  28.2227  78.1287  106.1056
 C76  C2   C  CH1   0  -0.170  29.6742  77.7374  106.4005
 C76  C3   C  CH1   0   0.036  29.7151  76.5253  107.3240
 C76  C4   C  CH1   0   0.009  28.8645  76.7937  108.5607
 C76  C5   C  CH1   0  -0.018  27.4524  77.1982  108.1245
 C76  C6   C  CH2   0  -0.192  26.5093  77.4756  109.2734
 C76  C8   C  CT    0   0.960  31.8806  77.8413  103.3005
 C76  N2   N  NH1   0  -0.636  30.3786  77.4600  105.1710
 C76  O1   O  OH1   0  -0.647  28.2249  79.2918  105.3726
 C76  O3   O  OH1   0  -0.662  31.0557  76.2717  107.6434
 C76  O4   O  OH1   0  -0.675  28.8542  75.6119  109.3278
 C76  O5   O  O2    0  -0.497  27.5396  78.3539  107.3124
 C76  O6   O  OH1   0  -0.672  27.0626  78.4530  110.1212
 C76  O7   O  O     0  -0.460  31.6936  79.3200  105.1250
 C76  F    F  F     0  -0.300  33.2094  77.8514  103.3650
 C76  F01  F  F     0  -0.298  31.5002  76.6229  102.9111
 C76  F02  F  F     0  -0.304  31.5092  78.7042  102.3543
 C76  H1   H  HCH1  0   0.193  27.7325  77.3041  105.5584
 C76  H2   H  HCH1  0   0.286  30.1640  78.5792  106.8965
 C76  H3   H  HCH1  0   0.215  29.2691  75.6669  106.7926
 C76  H4   H  HCH1  0   0.233  29.3192  77.6235  109.1161
 C76  H5   H  HCH1  0   0.229  27.0126  76.3655  107.5514
 C76  H6   H  HCH2  0   0.222  25.5426  77.7911  108.8599
 C76  H7   H  HCH2  0   0.210  26.3310  76.5286  109.7968
 C76  H8   H  HNH1  0   0.420  30.1243  76.6182  104.6757
 C76  H9   H  HOH1  0   0.468  27.3914  79.3731  104.8972
 C76  H10  H  HOH1  0   0.454  31.0847  75.4883  108.2031
 C76  H11  H  HOH1  0   0.462  28.7667  75.8447  110.2564
 C76  H12  H  HOH1  0   0.460  26.4758  78.5634  110.8742
 C76  C7   C  C     0   0.365  31.2894  78.2780  104.6514

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
 C76  F02  C8   single  1.333  0.020  1.333
 C76  F01  C8   single  1.335  0.020  1.335
 C76  C8   F    single  1.330  0.020  1.330
 C76  C8   C7   single  1.538  0.020  1.538
 C76  C7   N2   single  1.330  0.020  1.330
 C76  C7   O7   double  1.214  0.020  1.214
 C76  N2   C2   single  1.444  0.020  1.444
 C76  O1   C1   single  1.375  0.020  1.375
 C76  C1   C2   single  1.532  0.020  1.532
 C76  C1   O5   single  1.405  0.020  1.405
 C76  C2   C3   single  1.524  0.020  1.524
 C76  O5   C5   single  1.415  0.020  1.415
 C76  C3   O3   single  1.401  0.020  1.401
 C76  C3   C4   single  1.525  0.020  1.525
 C76  C5   C4   single  1.532  0.020  1.532
 C76  C5   C6   single  1.512  0.020  1.512
 C76  C4   O4   single  1.409  0.020  1.409
 C76  C6   O6   single  1.407  0.020  1.407
 C76  C1   H1   single  0.970  0.020  1.090
 C76  C2   H2   single  0.970  0.020  1.090
 C76  C3   H3   single  0.970  0.020  1.090
 C76  C4   H4   single  0.970  0.020  1.090
 C76  C5   H5   single  0.970  0.020  1.090
 C76  C6   H6   single  0.970  0.020  1.090
 C76  C6   H7   single  0.970  0.020  1.090
 C76  N2   H8   single  0.860  0.020  1.020
 C76  O1   H9   single  0.850  0.020  0.980
 C76  O3   H10  single  0.850  0.020  0.980
 C76  O4   H11  single  0.850  0.020  0.980
 C76  O6   H12  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
 C76  H1   C1  O5   109.23  3.000
 C76  H1   C1  O1   111.61  3.000
 C76  O5   C1  O1   108.85  3.000
 C76  H1   C1  C2   108.98  3.000
 C76  O5   C1  C2   109.65  3.000
 C76  O1   C1  C2   108.49  3.000
 C76  H2   C2  N2   108.41  3.000
 C76  H2   C2  C3   108.99  3.000
 C76  N2   C2  C3   110.49  3.000
 C76  H2   C2  C1   108.38  3.000
 C76  C3   C2  C1   110.19  3.000
 C76  N2   C2  C1   110.33  3.000
 C76  H3   C3  O3   110.82  3.000
 C76  H3   C3  C4   107.58  3.000
 C76  O3   C3  C4   112.38  3.000
 C76  H3   C3  C2   108.41  3.000
 C76  C4   C3  C2   109.66  3.000
 C76  O3   C3  C2   107.92  3.000
 C76  H4   C4  O4   111.21  3.000
 C76  H4   C4  C5   109.05  3.000
 C76  O4   C4  C5   111.70  3.000
 C76  H4   C4  C3   108.21  3.000
 C76  O4   C4  C3   107.34  3.000
 C76  C5   C4  C3   109.25  3.000
 C76  H5   C5  O5   110.06  3.000
 C76  H5   C5  C6   106.54  3.000
 C76  O5   C5  C6   108.94  3.000
 C76  H5   C5  C4   108.44  3.000
 C76  C6   C5  C4   114.01  3.000
 C76  O5   C5  C4   108.79  3.000
 C76  H7   C6  H6   106.55  3.000
 C76  H7   C6  O6   112.10  3.000
 C76  H6   C6  O6   111.93  3.000
 C76  H7   C6  C5   107.80  3.000
 C76  H6   C6  C5   108.41  3.000
 C76  O6   C6  C5   109.87  3.000
 C76  F02  C8  F01  107.72  3.000
 C76  F01  C8  F    107.81  3.000
 C76  F02  C8  F    107.92  3.000
 C76  F    C8  C7   109.83  3.000
 C76  F01  C8  C7   113.95  3.000
 C76  F02  C8  C7   109.42  3.000
 C76  H8   N2  C7   119.60  3.000
 C76  H8   N2  C2   117.07  3.000
 C76  C7   N2  C2   123.27  3.000
 C76  H9   O1  C1   109.46  3.000
 C76  H10  O3  C3   107.97  3.000
 C76  H11  O4  C4   108.88  3.000
 C76  C5   O5  C1   113.08  3.000
 C76  H12  O6  C6   108.17  3.000
 C76  O7   C7  N2   127.14  3.000
 C76  O7   C7  C8   117.28  3.000
 C76  N2   C7  C8   115.58  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
 C76  CONST_01  C8   C7  N2  C2  180.00   0.0  0
 C76  CONST_02  O7   C7  N2  C2    0.00   0.0  0
 C76  CONST_03  H8   N2  C7  C8    0.00   0.0  0
 C76  Var_01    F02  C8  C7  N2  113.63  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
 C76  chir_01  C1  O1  C2  O5  negativ
 C76  chir_02  C2  N2  C3  C1  positiv
 C76  chir_03  C3  O3  C2  C4  positiv
 C76  chir_04  C4  O4  C5  C3  positiv
 C76  chir_05  C5  O5  C4  C6  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
 C76  plan-1  C2  0.020
 C76  plan-1  C8  0.020
 C76  plan-1  N2  0.020
 C76  plan-1  O7  0.020
 C76  plan-1  H8  0.020
 C76  plan-1  C7  0.020

