# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 21:11:32 2022
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)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
 T11  T11  4-[3-(trifluoromethyl)diaziridin-3-yl]-L-phenylalanine  L-peptide  30  19  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_T11
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
 T11  F17   F  F      0  -0.300   -4.8572  -22.2661  -24.8672
 T11  C14   C  CT     0   1.048   -5.8244  -22.3692  -23.9542
 T11  F15   F  F      0  -0.302   -5.3150  -23.0183  -22.9018
 T11  F16   F  F      0  -0.298   -6.1244  -21.1317  -23.5504
 T11  C13   C  CT     0  -0.056   -7.0555  -23.0791  -24.4767
 T11  N19   N  NH1    0  -0.479   -6.9040  -24.1662  -25.3855
 T11  N18   N  NH1    0  -0.481   -7.3025  -22.8518  -25.8642
 T11  C1    C  C      0   0.049   -8.1665  -23.1709  -23.4853
 T11  C6    C  C1     0  -0.264   -9.0733  -22.1270  -23.3450
 T11  C5    C  C1     0  -0.308  -10.1049  -22.2185  -22.4226
 T11  C4    C  C      0   0.172  -10.2470  -23.3395  -21.6095
 T11  C3    C  C1     0  -0.298   -9.3293  -24.3783  -21.7590
 T11  C2    C  C1     0  -0.256   -8.3011  -24.2997  -22.6850
 T11  C7    C  CH2    0  -0.524  -11.3615  -23.4481  -20.6115
 T11  CA    C  CH1    0  -0.208  -12.5358  -24.3119  -21.0993
 T11  N     N  NH2    0  -0.779  -13.0806  -23.7568  -22.3264
 T11  C     C  C      0   0.382  -13.5481  -24.4989  -19.9331
 T11  O     O  O      0  -0.596  -14.6918  -24.0292  -20.0862
 T11  OXT   O  OC    -1  -0.614  -13.1123  -25.1035  -18.9313
 T11  HN19  H  HNH1   0   0.378   -5.9376  -24.3045  -25.6690
 T11  HN18  H  HNH1   0   0.382   -8.3022  -22.8991  -26.0414
 T11  H6    H  H      0   0.257   -8.9886  -21.2419  -23.9642
 T11  H5    H  H      0   0.245  -10.8062  -21.3986  -22.3269
 T11  H3    H  H      0   0.246   -9.4189  -25.2635  -21.1396
 T11  H2    H  H      0   0.254   -7.6050  -25.1228  -22.7876
 T11  H71   H  HCH2   0   0.244  -10.9793  -23.8784  -19.6850
 T11  H72   H  HCH2   0   0.234  -11.7328  -22.4473  -20.3673
 T11  HA    H  HCH1   0   0.218  -12.1311  -25.3029  -21.3387
 T11  H     H  HNH2   0   0.333  -13.7911  -24.3867  -22.6789
 T11  HN2   H  HNH2   0   0.322  -13.5906  -22.9127  -22.0901

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
 T11  F17  C14   single    1.334  0.020  1.334
 T11  C14  C13   single    1.514  0.020  1.514
 T11  C14  F15   single    1.337  0.020  1.337
 T11  C14  F16   single    1.336  0.020  1.336
 T11  C13  N19   single    1.425  0.020  1.425
 T11  C13  N18   single    1.427  0.020  1.427
 T11  C13  C1    single    1.492  0.020  1.492
 T11  N19  N18   single    1.454  0.020  1.454
 T11  N19  HN19  single    0.890  0.020  1.040
 T11  N18  HN18  single    0.890  0.020  1.040
 T11  C1   C6    aromatic  1.390  0.020  1.390
 T11  C1   C2    aromatic  1.390  0.020  1.390
 T11  C6   C5    aromatic  1.387  0.020  1.387
 T11  C6   H6    single    0.930  0.020  1.080
 T11  C5   C4    aromatic  1.392  0.020  1.392
 T11  C5   H5    single    0.930  0.020  1.080
 T11  C4   C3    aromatic  1.394  0.020  1.394
 T11  C4   C7    single    1.500  0.020  1.500
 T11  C3   C2    aromatic  1.386  0.020  1.386
 T11  C3   H3    single    0.930  0.020  1.080
 T11  C2   H2    single    0.930  0.020  1.080
 T11  C7   CA    single    1.537  0.020  1.537
 T11  C7   H71   single    0.970  0.020  1.090
 T11  C7   H72   single    0.970  0.020  1.090
 T11  CA   N     single    1.458  0.019  1.458
 T11  CA   C     single    1.525  0.021  1.525
 T11  CA   HA    single    0.970  0.020  0.970
 T11  N    H     single    0.860  0.020  0.860
 T11  N    HN2   single    0.890  0.020  1.040
 T11  C    O     deloc     1.231  0.020  1.231
 T11  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
 T11  C13   C14  F16  110.86  3.000
 T11  F16   C14  F15  107.30  3.000
 T11  C13   C14  F15  110.71  3.000
 T11  F16   C14  F17  107.34  3.000
 T11  F15   C14  F17  107.46  3.000
 T11  C13   C14  F17  112.92  3.000
 T11  C1    C13  N18  121.80  3.000
 T11  C1    C13  N19  117.13  3.000
 T11  N18   C13  N19   61.32  3.000
 T11  C1    C13  C14  113.89  3.000
 T11  N18   C13  C14  113.67  3.000
 T11  N19   C13  C14  119.42  3.000
 T11  HN19  N19  N18  106.96  3.000
 T11  HN19  N19  C13  112.50  3.000
 T11  N18   N19  C13   59.42  3.000
 T11  HN18  N18  N19  106.55  3.000
 T11  HN18  N18  C13  109.40  3.000
 T11  N19   N18  C13   59.26  3.000
 T11  C2    C1   C6   119.25  3.000
 T11  C2    C1   C13  120.31  3.000
 T11  C6    C1   C13  120.44  3.000
 T11  H6    C6   C5   119.48  3.000
 T11  H6    C6   C1   120.32  3.000
 T11  C5    C6   C1   120.19  3.000
 T11  H5    C5   C4   119.46  3.000
 T11  H5    C5   C6   119.37  3.000
 T11  C4    C5   C6   121.17  3.000
 T11  C7    C4   C3   120.43  3.000
 T11  C7    C4   C5   121.52  3.000
 T11  C3    C4   C5   118.05  3.000
 T11  H3    C3   C2   119.30  3.000
 T11  H3    C3   C4   119.52  3.000
 T11  C2    C3   C4   121.18  3.000
 T11  H2    C2   C3   119.81  3.000
 T11  H2    C2   C1   120.02  3.000
 T11  C3    C2   C1   120.16  3.000
 T11  H72   C7   H71  106.86  3.000
 T11  H72   C7   CA   108.98  3.000
 T11  H71   C7   CA   108.40  3.000
 T11  H72   C7   C4   109.52  3.000
 T11  H71   C7   C4   109.47  3.000
 T11  CA    C7   C4   113.40  3.000
 T11  HA    CA   C    109.00  3.000
 T11  HA    CA   N    110.00  3.000
 T11  C     CA   N    111.00  2.800
 T11  HA    CA   C7   107.16  3.000
 T11  C     CA   C7   109.07  3.000
 T11  N     CA   C7   109.86  3.000
 T11  HN2   N    H    104.24  3.000
 T11  HN2   N    CA   108.05  3.000
 T11  H     N    CA   114.00  3.000
 T11  OXT   C    O    126.99  3.000
 T11  OXT   C    CA   115.63  3.000
 T11  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
 T11  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 T11  CONST_02  C4    C3   C2   C1      0.00   0.0  0
 T11  CONST_03  C3    C2   C1   C6      0.00   0.0  0
 T11  CONST_04  C3    C4   C5   C6      0.00   0.0  0
 T11  CONST_05  C2    C1   C6   C5      0.00   0.0  0
 T11  CONST_06  C2    C3   C4   C5      0.00   0.0  0
 T11  CONST_07  C5    C6   C1   C13   180.00   0.0  0
 T11  CONST_08  C3    C2   C1   C13   180.00   0.0  0
 T11  CONST_09  C7    C4   C5   C6    180.00   0.0  0
 T11  CONST_10  C7    C4   C3   C2    180.00   0.0  0
 T11  CONST_11  H6    C6   C1   C13     0.00   0.0  0
 T11  CONST_12  H2    C2   C1   C13     0.00   0.0  0
 T11  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 T11  CONST_14  H3    C3   C2   C1    180.00   0.0  0
 T11  Var_01    C6    C1   C13  N19  -128.32  30.0  2
 T11  Var_02    C1    C13  N18  N19  -105.81  30.0  1
 T11  Var_03    HN18  N18  N19  C13  -103.09  30.0  1
 T11  Var_04    N19   C13  C14  F17    36.37  30.0  3
 T11  Var_05    CA    C7   C4   C5    100.12  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
 T11  chir_02  CA   C7   N    C   positiv
 T11  chir_03  C13  N19  N18  C1  both

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
 T11  plan-1  C13  0.020
 T11  plan-1  C1   0.020
 T11  plan-1  C6   0.020
 T11  plan-1  C5   0.020
 T11  plan-1  C4   0.020
 T11  plan-1  C3   0.020
 T11  plan-1  C2   0.020
 T11  plan-1  C7   0.020
 T11  plan-1  H6   0.020
 T11  plan-1  H5   0.020
 T11  plan-1  H3   0.020
 T11  plan-1  H2   0.020
 T11  plan-2  CA   0.020
 T11  plan-2  C    0.020
 T11  plan-2  O    0.020
 T11  plan-2  OXT  0.020

