# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 14:39:33 2022
#   Inital geometry file: a 71 line input string
#   Ligand name: (2~{S})-2-azanyl-3-(7-fluoranyl-1~{H}-indol-3-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1c[nH]c2c(F)cccc12)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
 F7W  F7W  '(2~{S})-2-azanyl-3-(7-fluoranyl-1~{H}-indol-3-yl)propanoic acid'  L-peptide  26  16  .  2019-03-22  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_F7W
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
 F7W  F1   F  F      0  -0.319  71.4121  22.2678  5.2047
 F7W  CZ2  C  CR6    0   0.509  72.1258  21.4237  5.9721
 F7W  CH2  C  CR16   0  -0.454  72.9320  21.8908  6.9782
 F7W  CZ3  C  CR16   0  -0.261  73.6603  20.9763  7.7621
 F7W  CE3  C  CR16   0  -0.376  73.5883  19.6176  7.5393
 F7W  CD2  C  CR56   0   0.015  72.7646  19.1377  6.5106
 F7W  CE2  C  CR56   0   0.194  72.0307  20.0583  5.7316
 F7W  NE1  N  NR15   0  -0.681  71.3082  19.3561  4.8179
 F7W  CD1  C  CR15   0  -0.075  71.5536  18.0227  4.9974
 F7W  CG   C  CR5    0   0.037  72.4405  17.8299  6.0204
 F7W  CB   C  CH2    0  -0.521  72.9469  16.5109  6.5071
 F7W  CA   C  CH1    0  -0.196  74.2773  16.0599  5.8833
 F7W  N    N  NH2    0  -0.792  75.3519  16.9352  6.3183
 F7W  C    C  C      0   0.404  74.1495  16.0023  4.3430
 F7W  O    O  O      0  -0.599  74.9065  16.7232  3.6662
 F7W  H1   H  HCR6   0   0.266  73.0050  22.9546  7.1639
 F7W  H2   H  HCR6   0   0.249  74.2929  21.3607  8.5516
 F7W  H3   H  HCR6   0   0.236  74.1663  18.9304  8.1426
 F7W  H4   H  HNR5   0   0.408  70.6808  19.7424  4.1331
 F7W  H5   H  HCR5   0   0.272  71.0659  17.2919  4.3719
 F7W  H6   H  HCH2   0   0.228  72.2002  15.7411  6.3064
 F7W  H7   H  HCH2   0   0.223  73.0642  16.5416  7.5955
 F7W  H8   H  HCH1   0   0.190  74.4300  15.0199  6.2178
 F7W  H9   H  HNH2   0   0.328  75.5768  16.7345  7.2847
 F7W  H10  H  HNH2   0   0.330  76.1855  16.7397  5.7809
 F7W  OXT  O  OC    -1  -0.617  73.2837  15.2120  3.9117

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
 F7W  O    C    deloc     1.231  0.020  1.231
 F7W  C    CA   single    1.525  0.021  1.525
 F7W  NE1  CD1  aromatic  1.368  0.020  1.368
 F7W  NE1  CE2  aromatic  1.360  0.020  1.360
 F7W  CD1  CG   aromatic  1.368  0.020  1.368
 F7W  F1   CZ2  single    1.346  0.020  1.346
 F7W  CE2  CZ2  aromatic  1.390  0.020  1.390
 F7W  CE2  CD2  aromatic  1.412  0.020  1.412
 F7W  CA   N    single    1.458  0.019  1.458
 F7W  CA   CB   single    1.530  0.020  1.530
 F7W  CG   CB   single    1.494  0.020  1.494
 F7W  CG   CD2  aromatic  1.434  0.020  1.434
 F7W  CZ2  CH2  aromatic  1.371  0.020  1.371
 F7W  CD2  CE3  aromatic  1.402  0.020  1.402
 F7W  CH2  CZ3  aromatic  1.408  0.020  1.408
 F7W  CE3  CZ3  aromatic  1.379  0.020  1.379
 F7W  CH2  H1   single    0.930  0.020  1.080
 F7W  CZ3  H2   single    0.930  0.020  1.080
 F7W  CE3  H3   single    0.930  0.020  1.080
 F7W  NE1  H4   single    0.860  0.020  1.020
 F7W  CD1  H5   single    0.930  0.020  1.080
 F7W  CB   H6   single    0.970  0.020  1.090
 F7W  CB   H7   single    0.970  0.020  1.090
 F7W  CA   H8   single    0.970  0.020  1.090
 F7W  N    H9   single    0.890  0.020  1.040
 F7W  N    H10  single    0.890  0.020  1.040
 F7W  C    OXT  deloc     1.249  0.020  1.249

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
 F7W  CE2  CZ2  CH2  120.13  3.000
 F7W  CH2  CZ2  F1   121.10  3.000
 F7W  CE2  CZ2  F1   118.78  3.000
 F7W  H1   CH2  CZ3  120.54  3.000
 F7W  H1   CH2  CZ2  120.03  3.000
 F7W  CZ3  CH2  CZ2  119.44  3.000
 F7W  H2   CZ3  CE3  119.90  3.000
 F7W  H2   CZ3  CH2  118.55  3.000
 F7W  CE3  CZ3  CH2  121.55  3.000
 F7W  H3   CE3  CD2  120.36  3.000
 F7W  H3   CE3  CZ3  120.53  3.000
 F7W  CD2  CE3  CZ3  119.10  3.000
 F7W  CG   CD2  CE2  106.77  3.000
 F7W  CG   CD2  CE3  134.08  3.000
 F7W  CE2  CD2  CE3  119.14  3.000
 F7W  NE1  CE2  CD2  108.07  3.000
 F7W  CD2  CE2  CZ2  120.64  3.000
 F7W  NE1  CE2  CZ2  131.29  3.000
 F7W  H4   NE1  CD1  125.15  3.000
 F7W  H4   NE1  CE2  126.18  3.000
 F7W  CD1  NE1  CE2  108.66  3.000
 F7W  H5   CD1  CG   129.17  3.000
 F7W  H5   CD1  NE1  120.22  3.000
 F7W  CG   CD1  NE1  110.61  3.000
 F7W  CB   CG   CD1  126.01  3.000
 F7W  CB   CG   CD2  128.10  3.000
 F7W  CD1  CG   CD2  105.89  3.000
 F7W  H7   CB   H6   106.02  3.000
 F7W  H7   CB   CA   108.60  3.000
 F7W  H6   CB   CA   108.10  3.000
 F7W  H7   CB   CG   109.59  3.000
 F7W  H6   CB   CG   109.32  3.000
 F7W  CA   CB   CG   114.84  3.000
 F7W  H8   CA   C    106.16  3.000
 F7W  H8   CA   N    112.02  3.000
 F7W  C    CA   N    111.00  2.800
 F7W  H8   CA   CB   105.86  3.000
 F7W  N    CA   CB   110.50  1.700
 F7W  C    CA   CB   110.10  1.900
 F7W  H10  N    H9   106.62  3.000
 F7W  H10  N    CA   109.53  3.000
 F7W  H9   N    CA   109.31  3.000
 F7W  OXT  C    O    126.86  3.000
 F7W  OXT  C    CA   115.14  3.000
 F7W  O    C    CA   120.80  1.700

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
 F7W  CONST_01  CD1  NE1  CE2  CZ2  180.00   0.0  0
 F7W  CONST_02  CG   CD2  CE2  CZ2  180.00   0.0  0
 F7W  CONST_03  CE3  CD2  CE2  CZ2    0.00   0.0  0
 F7W  CONST_04  CE3  CZ3  CH2  CZ2    0.00   0.0  0
 F7W  CONST_05  NE1  CE2  CZ2  CH2  180.00   0.0  0
 F7W  CONST_06  CD2  CE2  CZ2  CH2    0.00   0.0  0
 F7W  CONST_07  CD2  CE3  CZ3  CH2    0.00   0.0  0
 F7W  CONST_08  CE2  CZ2  CH2  CZ3    0.00   0.0  0
 F7W  CONST_09  CE2  CD2  CE3  CZ3    0.00   0.0  0
 F7W  CONST_10  CG   CD2  CE3  CZ3  180.00   0.0  0
 F7W  CONST_11  NE1  CE2  CD2  CE3  180.00   0.0  0
 F7W  CONST_12  CD1  CG   CD2  CE3  180.00   0.0  0
 F7W  CONST_13  CD1  NE1  CE2  CD2    0.00   0.0  0
 F7W  CONST_14  NE1  CD1  CG   CD2    0.00   0.0  0
 F7W  CONST_15  CG   CD1  NE1  CE2    0.00   0.0  0
 F7W  CONST_16  CD1  CG   CD2  CE2    0.00   0.0  0
 F7W  CONST_17  CG   CD2  CE2  NE1    0.00   0.0  0
 F7W  CONST_18  NE1  CE2  CZ2  F1     0.00   0.0  0
 F7W  CONST_19  CD2  CE2  CZ2  F1   180.00   0.0  0
 F7W  CONST_20  CZ3  CH2  CZ2  F1   180.00   0.0  0
 F7W  CONST_21  CB   CG   CD2  CE3    0.00   0.0  0
 F7W  CONST_22  CB   CG   CD2  CE2  180.00   0.0  0
 F7W  CONST_23  CB   CG   CD1  NE1  180.00   0.0  0
 F7W  CONST_24  H4   NE1  CE2  CZ2    0.00   0.0  0
 F7W  CONST_25  H2   CZ3  CH2  CZ2  180.00   0.0  0
 F7W  CONST_26  H3   CE3  CZ3  CH2  180.00   0.0  0
 F7W  CONST_27  H1   CH2  CZ3  CE3  180.00   0.0  0
 F7W  CONST_28  H5   CD1  CG   CD2  180.00   0.0  0
 F7W  Var_01    CA   CB   CG   CD2  -86.10  30.0  2

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
 F7W  chir_01  CA  C  N  CB  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
 F7W  plan-1  F1   0.020
 F7W  plan-1  CZ2  0.020
 F7W  plan-1  CH2  0.020
 F7W  plan-1  CZ3  0.020
 F7W  plan-1  CE3  0.020
 F7W  plan-1  CD2  0.020
 F7W  plan-1  CE2  0.020
 F7W  plan-1  NE1  0.020
 F7W  plan-1  CD1  0.020
 F7W  plan-1  CG   0.020
 F7W  plan-1  CB   0.020
 F7W  plan-1  H1   0.020
 F7W  plan-1  H2   0.020
 F7W  plan-1  H3   0.020
 F7W  plan-1  H4   0.020
 F7W  plan-1  H5   0.020
 F7W  plan-2  CA   0.020
 F7W  plan-2  C    0.020
 F7W  plan-2  O    0.020
 F7W  plan-2  OXT  0.020

