# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 04:09:41 2020
#   Inital geometry file: a 37 line input string
#   Ligand name: 6-chloro-2-fluoro-9H-purine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Fc1nc(Cl)c2nc[nH]c2n1
#
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
 CFP  CFP  6-chloro-2-fluoro-9H-purine  ligand  13  11  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CFP
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
 CFP  N9   N   NR15  0  -0.638  -2.1047  0.0512   1.4256
 CFP  C8   C   CR15  0   0.130  -1.2847  0.0538   2.5162
 CFP  N7   N   N     0  -0.425  -0.0190  0.0433   2.2198
 CFP  C5   C   CR56  0   0.145   0.0012  0.0327   0.8534
 CFP  C6   C   CR6   0   0.117   0.9993  0.0185  -0.1029
 CFP  CL6  CL  CL    0  -0.046   2.6483  0.0103   0.3510
 CFP  N1   N   N     0  -0.428   0.7064  0.0104  -1.3852
 CFP  C2   C   CR6   0   0.599  -0.5701  0.0163  -1.7115
 CFP  N3   N   N     0  -0.439  -1.6268  0.0299  -0.9469
 CFP  C4   C   CR56  0   0.510  -1.3046  0.0377   0.3375
 CFP  F2   F   F     0  -0.272  -0.8065  0.0074  -3.0133
 CFP  HN9  H   HNR5  0   0.441  -3.1143  0.0576   1.4374
 CFP  H8   H   HCR5  0   0.307  -1.6902  0.0640   3.5161

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
 CFP  N9  C8   aromatic  1.365  0.020  1.365
 CFP  N9  C4   aromatic  1.351  0.020  1.351
 CFP  N9  HN9  single    0.860  0.020  1.020
 CFP  C8  N7   aromatic  1.300  0.020  1.300
 CFP  C8  H8   single    0.930  0.020  1.080
 CFP  N7  C5   aromatic  1.367  0.020  1.367
 CFP  C5  C6   aromatic  1.382  0.020  1.382
 CFP  C5  C4   aromatic  1.404  0.020  1.404
 CFP  C6  CL6  single    1.710  0.020  1.710
 CFP  C6  N1   aromatic  1.315  0.020  1.315
 CFP  N1  C2   aromatic  1.318  0.020  1.318
 CFP  C2  N3   aromatic  1.304  0.020  1.304
 CFP  C2  F2   single    1.323  0.020  1.323
 CFP  N3  C4   aromatic  1.324  0.020  1.324

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
 CFP  HN9  N9  C4   127.00  3.000
 CFP  HN9  N9  C8   126.26  3.000
 CFP  C4   N9  C8   106.74  3.000
 CFP  H8   C8  N7   125.26  3.000
 CFP  H8   C8  N9   120.99  3.000
 CFP  N7   C8  N9   113.75  3.000
 CFP  C5   N7  C8   104.03  3.000
 CFP  C4   C5  C6   114.66  3.000
 CFP  C4   C5  N7   110.71  3.000
 CFP  C6   C5  N7   134.63  3.000
 CFP  N1   C6  CL6  118.25  3.000
 CFP  N1   C6  C5   120.91  3.000
 CFP  CL6  C6  C5   120.84  3.000
 CFP  C2   N1  C6   117.20  3.000
 CFP  F2   C2  N3   115.60  3.000
 CFP  F2   C2  N1   114.63  3.000
 CFP  N3   C2  N1   129.77  3.000
 CFP  C4   N3  C2   111.81  3.000
 CFP  N3   C4  C5   125.64  3.000
 CFP  N3   C4  N9   129.59  3.000
 CFP  C5   C4  N9   104.77  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
 CFP  CONST_01  C5   N7  C8  N9     0.00  0.0  0
 CFP  CONST_02  N7   C5  C4  N9     0.00  0.0  0
 CFP  CONST_03  C6   C5  C4  N9   180.00  0.0  0
 CFP  CONST_04  C2   N3  C4  N9   180.00  0.0  0
 CFP  CONST_05  C5   C4  N9  C8     0.00  0.0  0
 CFP  CONST_06  N3   C4  N9  C8   180.00  0.0  0
 CFP  CONST_07  C6   C5  N7  C8   180.00  0.0  0
 CFP  CONST_08  C4   C5  N7  C8     0.00  0.0  0
 CFP  CONST_09  C4   N9  C8  N7     0.00  0.0  0
 CFP  CONST_10  N1   C6  C5  N7   180.00  0.0  0
 CFP  CONST_11  N3   C4  C5  N7   180.00  0.0  0
 CFP  CONST_12  C2   N1  C6  C5     0.00  0.0  0
 CFP  CONST_13  C2   N3  C4  C5     0.00  0.0  0
 CFP  CONST_14  N3   C4  C5  C6     0.00  0.0  0
 CFP  CONST_15  N3   C2  N1  C6     0.00  0.0  0
 CFP  CONST_16  C4   C5  C6  N1     0.00  0.0  0
 CFP  CONST_17  C4   N3  C2  N1     0.00  0.0  0
 CFP  CONST_18  CL6  C6  C5  N7     0.00  0.0  0
 CFP  CONST_19  F2   C2  N1  C6   180.00  0.0  0
 CFP  CONST_20  C4   C5  C6  CL6  180.00  0.0  0
 CFP  CONST_21  C2   N1  C6  CL6  180.00  0.0  0
 CFP  CONST_22  F2   C2  N3  C4   180.00  0.0  0
 CFP  CONST_23  HN9  N9  C8  N7   180.00  0.0  0
 CFP  CONST_24  H8   C8  N7  C5   180.00  0.0  0

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
 CFP  plan-1  N9   0.020
 CFP  plan-1  C8   0.020
 CFP  plan-1  N7   0.020
 CFP  plan-1  C5   0.020
 CFP  plan-1  C6   0.020
 CFP  plan-1  CL6  0.020
 CFP  plan-1  N1   0.020
 CFP  plan-1  C2   0.020
 CFP  plan-1  N3   0.020
 CFP  plan-1  C4   0.020
 CFP  plan-1  F2   0.020
 CFP  plan-1  HN9  0.020
 CFP  plan-1  H8   0.020

