# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:00:25 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: alpha-(fluoromethyl)-D-tryptophan
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@](CF)(Cc1c[nH]c2ccccc12)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
 2SU  2SU  alpha-(fluoromethyl)-D-tryptophan  ligand  29  17  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2SU
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
 2SU  F01  F  F      0  -0.386  -1.4216   2.0610  -0.4953
 2SU  O02  O  OC    -1  -0.616  -4.1650   0.1753  -0.6208
 2SU  O03  O  O      0  -0.589  -3.4566   0.2754   1.4860
 2SU  N04  N  NR15   0  -0.688   2.3214  -2.0640  -0.0815
 2SU  N05  N  NH2    0  -0.806  -1.9045  -1.4679  -1.1086
 2SU  C06  C  CT     0  -0.101  -1.8655  -0.2828  -0.2506
 2SU  C07  C  CH2    0  -0.555  -0.8885  -0.5225   0.9107
 2SU  C08  C  CR5    0   0.043   0.5083  -0.8765   0.5114
 2SU  C09  C  CR56   0   0.012   1.6177   0.0165   0.3356
 2SU  C10  C  CH2    0   0.012  -1.3864   0.8333  -1.1638
 2SU  C11  C  CR56   0   0.346   2.7356  -0.7666  -0.0349
 2SU  C12  C  CR15   0  -0.084   0.9950  -2.1258   0.2467
 2SU  C13  C  C      0   0.429  -3.2893   0.0937   0.2668
 2SU  C14  C  CR16   0  -0.369   1.7775   1.4030   0.4594
 2SU  C15  C  CR16   0  -0.308   3.9889  -0.2073  -0.2817
 2SU  C16  C  CR16   0  -0.270   3.0180   1.9609   0.2192
 2SU  C17  C  CR16   0  -0.287   4.1142   1.1623  -0.1493
 2SU  H2   H  HNR5   0   0.405   2.8982  -2.8574  -0.3041
 2SU  H3   H  HNH2   0   0.338  -1.9939  -2.2974  -0.5335
 2SU  H4   H  HNH2   0   0.336  -2.7565  -1.4238  -1.6563
 2SU  H6   H  HCH2   0   0.238  -0.8775   0.3605   1.5509
 2SU  H7   H  HCH2   0   0.236  -1.3030  -1.3219   1.5308
 2SU  H8   H  HCH2   0   0.206  -2.0367   0.9147  -2.0369
 2SU  H9   H  HCH2   0   0.211  -0.3621   0.6571  -1.4969
 2SU  H10  H  HCR5   0   0.271   0.4880  -3.0778   0.2778
 2SU  H11  H  HCR6   0   0.237   0.9377   2.0316   0.7272
 2SU  H12  H  HCR6   0   0.255   4.8337  -0.8217  -0.5670
 2SU  H13  H  HCR6   0   0.242   3.1518   3.0312   0.3123
 2SU  H14  H  HCR6   0   0.246   5.0734   1.6282  -0.3357

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
 2SU  O03  C13  deloc     1.244  0.020  1.244
 2SU  N05  C06  single    1.464  0.020  1.464
 2SU  C13  C06  single    1.561  0.020  1.561
 2SU  C13  O02  deloc     1.250  0.020  1.250
 2SU  C15  C17  aromatic  1.382  0.020  1.382
 2SU  C15  C11  aromatic  1.395  0.020  1.395
 2SU  C17  C16  aromatic  1.405  0.020  1.405
 2SU  C06  C10  single    1.520  0.020  1.520
 2SU  C06  C07  single    1.536  0.020  1.536
 2SU  N04  C11  aromatic  1.363  0.020  1.363
 2SU  N04  C12  aromatic  1.368  0.020  1.368
 2SU  C11  C09  aromatic  1.414  0.020  1.414
 2SU  C10  F01  single    1.398  0.020  1.398
 2SU  C16  C14  aromatic  1.381  0.020  1.381
 2SU  C12  C08  aromatic  1.367  0.020  1.367
 2SU  C09  C14  aromatic  1.401  0.020  1.401
 2SU  C09  C08  aromatic  1.435  0.020  1.435
 2SU  C08  C07  single    1.495  0.020  1.495
 2SU  N04  H2   single    0.860  0.020  1.020
 2SU  N05  H3   single    0.890  0.020  1.040
 2SU  N05  H4   single    0.890  0.020  1.040
 2SU  C07  H6   single    0.970  0.020  1.090
 2SU  C07  H7   single    0.970  0.020  1.090
 2SU  C10  H8   single    0.970  0.020  1.090
 2SU  C10  H9   single    0.970  0.020  1.090
 2SU  C12  H10  single    0.930  0.020  1.080
 2SU  C14  H11  single    0.930  0.020  1.080
 2SU  C15  H12  single    0.930  0.020  1.080
 2SU  C16  H13  single    0.930  0.020  1.080
 2SU  C17  H14  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
 2SU  H2   N04  C12  125.00  3.000
 2SU  H2   N04  C11  125.75  3.000
 2SU  C12  N04  C11  109.24  3.000
 2SU  H4   N05  H3   105.55  3.000
 2SU  H4   N05  C06  107.69  3.000
 2SU  H3   N05  C06  109.42  3.000
 2SU  C13  C06  C10  108.04  3.000
 2SU  C10  C06  C07  111.61  3.000
 2SU  C13  C06  C07  111.54  3.000
 2SU  C07  C06  N05  109.49  3.000
 2SU  C10  C06  N05  104.52  3.000
 2SU  C13  C06  N05  111.43  3.000
 2SU  H7   C07  H6   105.24  3.000
 2SU  H7   C07  C08  109.43  3.000
 2SU  H6   C07  C08  109.82  3.000
 2SU  H7   C07  C06  107.55  3.000
 2SU  H6   C07  C06  108.89  3.000
 2SU  C08  C07  C06  115.41  3.000
 2SU  C12  C08  C09  105.66  3.000
 2SU  C09  C08  C07  127.42  3.000
 2SU  C12  C08  C07  126.92  3.000
 2SU  C14  C09  C11  118.75  3.000
 2SU  C14  C09  C08  133.88  3.000
 2SU  C11  C09  C08  107.37  3.000
 2SU  H9   C10  H8   109.09  3.000
 2SU  H9   C10  C06  111.15  3.000
 2SU  H8   C10  C06  110.34  3.000
 2SU  H9   C10  F01  108.13  3.000
 2SU  H8   C10  F01  107.57  3.000
 2SU  C06  C10  F01  110.46  3.000
 2SU  C15  C11  C09  122.32  3.000
 2SU  C09  C11  N04  107.22  3.000
 2SU  C15  C11  N04  130.46  3.000
 2SU  H10  C12  C08  129.32  3.000
 2SU  H10  C12  N04  120.16  3.000
 2SU  C08  C12  N04  110.52  3.000
 2SU  C06  C13  O03  118.86  3.000
 2SU  C06  C13  O02  114.81  3.000
 2SU  O03  C13  O02  126.33  3.000
 2SU  H11  C14  C16  120.34  3.000
 2SU  H11  C14  C09  120.53  3.000
 2SU  C16  C14  C09  119.13  3.000
 2SU  H12  C15  C17  121.13  3.000
 2SU  H12  C15  C11  121.35  3.000
 2SU  C17  C15  C11  117.53  3.000
 2SU  H13  C16  C17  119.20  3.000
 2SU  H13  C16  C14  119.69  3.000
 2SU  C17  C16  C14  121.10  3.000
 2SU  H14  C17  C16  119.45  3.000
 2SU  H14  C17  C15  119.38  3.000
 2SU  C16  C17  C15  121.18  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
 2SU  CONST_01  C17  C15  C11  N04  180.00   0.0  0
 2SU  CONST_02  C14  C09  C11  N04  180.00   0.0  0
 2SU  CONST_03  C08  C09  C11  N04    0.00   0.0  0
 2SU  CONST_04  C09  C08  C12  N04    0.00   0.0  0
 2SU  CONST_05  C11  N04  C12  C08    0.00   0.0  0
 2SU  CONST_06  C15  C11  C09  C08  180.00   0.0  0
 2SU  CONST_07  C16  C14  C09  C08  180.00   0.0  0
 2SU  CONST_08  C17  C15  C11  C09    0.00   0.0  0
 2SU  CONST_09  C12  N04  C11  C09    0.00   0.0  0
 2SU  CONST_10  C17  C16  C14  C09    0.00   0.0  0
 2SU  CONST_11  C16  C17  C15  C11    0.00   0.0  0
 2SU  CONST_12  C16  C14  C09  C11    0.00   0.0  0
 2SU  CONST_13  C12  C08  C09  C11    0.00   0.0  0
 2SU  CONST_14  C15  C11  N04  C12  180.00   0.0  0
 2SU  CONST_15  C14  C09  C08  C12  180.00   0.0  0
 2SU  CONST_16  C15  C17  C16  C14    0.00   0.0  0
 2SU  CONST_17  C15  C11  C09  C14    0.00   0.0  0
 2SU  CONST_18  C07  C08  C12  N04  180.00   0.0  0
 2SU  CONST_19  C11  C09  C08  C07  180.00   0.0  0
 2SU  CONST_20  C14  C09  C08  C07    0.00   0.0  0
 2SU  CONST_21  H12  C15  C11  N04    0.00   0.0  0
 2SU  CONST_22  H2   N04  C12  C08  180.00   0.0  0
 2SU  CONST_23  H11  C14  C09  C08    0.00   0.0  0
 2SU  CONST_24  H13  C16  C14  C09  180.00   0.0  0
 2SU  CONST_25  H10  C12  C08  C09  180.00   0.0  0
 2SU  CONST_26  H14  C17  C15  C11  180.00   0.0  0
 2SU  Var_01    C12  C08  C07  C06  -87.21  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
 2SU  chir_01  C06  C13  C10  C07  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
 2SU  plan-1  N04  0.020
 2SU  plan-1  C07  0.020
 2SU  plan-1  C08  0.020
 2SU  plan-1  C09  0.020
 2SU  plan-1  C11  0.020
 2SU  plan-1  C12  0.020
 2SU  plan-1  C14  0.020
 2SU  plan-1  C15  0.020
 2SU  plan-1  C16  0.020
 2SU  plan-1  C17  0.020
 2SU  plan-1  H2   0.020
 2SU  plan-1  H10  0.020
 2SU  plan-1  H11  0.020
 2SU  plan-1  H12  0.020
 2SU  plan-1  H13  0.020
 2SU  plan-1  H14  0.020
 2SU  plan-2  O02  0.020
 2SU  plan-2  O03  0.020
 2SU  plan-2  C06  0.020
 2SU  plan-2  C13  0.020

