# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 18:41:24 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C
#
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
 30X  30X  N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide  ligand  40  25  .  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_30X
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
 30X  C10   C  CR16  0  -0.299  -0.2066  -1.7203   0.3239
 30X  C13   C  CSP   0   0.006  -3.8167  -2.1701  -0.3551
 30X  C15   C  CR6   0  -0.145  -2.4829  -0.1538   0.1807
 30X  C16   C  CR16  0  -0.417  -1.2686   0.4222   0.4779
 30X  C17   C  CT    0   1.074  -3.7146   0.6985   0.0766
 30X  C24   C  CH3   0  -0.525   4.6345  -1.9383  -1.6410
 30X  C25   C  CH3   0  -0.542   5.1650  -1.2527   0.6355
 30X  C1    C  CH3   0  -0.671   2.3266  -1.6360   2.0990
 30X  C2    C  CH1   0  -0.277   2.3584  -0.5018   1.0609
 30X  C4    C  CH2   0  -0.571   1.2059   1.6573   1.1415
 30X  C5    C  CT    0   1.005   1.5672   2.4260  -0.1164
 30X  F6    F  F     0  -0.305   1.5923   3.7422   0.1274
 30X  F7    F  F     0  -0.306   2.7790   2.0902  -0.5813
 30X  F8    F  F     0  -0.299   0.7002   2.2200  -1.1133
 30X  C9    C  CR6   0   0.470  -0.0850  -0.3424   0.5791
 30X  C11   C  CR16  0  -0.240  -1.4226  -2.2929   0.0332
 30X  C12   C  CR6   0  -0.005  -2.5868  -1.5306  -0.0431
 30X  N14   N  NS    0  -0.252  -4.7981  -2.7194  -0.6101
 30X  F18   F  F     0  -0.312  -4.2632   0.6082  -1.1415
 30X  F19   F  F     0  -0.312  -4.6482   0.3078   0.9529
 30X  F20   F  F     0  -0.293  -3.4750   1.9890   0.3047
 30X  C21   C  C     0   0.581   2.8821  -0.9468  -0.3152
 30X  O22   O  O     0  -0.481   2.1475  -0.9133  -1.2903
 30X  N23   N  NT    0  -0.444   4.1483  -1.3988  -0.3855
 30X  H10   H  HCR6  0   0.277   0.6466  -2.3739   0.3351
 30X  H16   H  HCR6  0   0.283  -1.2468   1.4881   0.6300
 30X  H24   H  HCH3  0   0.247   5.3821  -2.7015  -1.4299
 30X  H24A  H  HCH3  0   0.255   3.8289  -2.3958  -2.2069
 30X  H24B  H  HCH3  0   0.242   5.1002  -1.1649  -2.2562
 30X  H25   H  HCH3  0   0.260   6.0540  -0.7968   0.1979
 30X  H25A  H  HCH3  0   0.261   4.8485  -0.6085   1.4487
 30X  H25B  H  HCH3  0   0.251   5.4487  -2.2204   1.0524
 30X  H1    H  HCH3  0   0.248   2.0104  -2.5985   1.7064
 30X  H1A   H  HCH3  0   0.261   3.3191  -1.7775   2.5219
 30X  H1B   H  HCH3  0   0.265   1.6620  -1.3640   2.9179
 30X  H2    H  HCH1  0   0.298   3.0576   0.2317   1.4626
 30X  H4    H  HCH2  0   0.315   0.2883   2.0700   1.5584
 30X  H4A   H  HCH2  0   0.329   1.9723   1.8600   1.8906
 30X  H11   H  HCR6  0   0.288  -1.4690  -3.3577  -0.1488
 30X  N3    N  NT    0  -0.519   1.1065   0.2352   0.9293

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
 30X  C9   C10   aromatic  1.407  0.020  1.407
 30X  C10  C11   aromatic  1.375  0.020  1.375
 30X  C10  H10   single    0.930  0.020  1.080
 30X  C12  C13   single    1.421  0.020  1.421
 30X  C13  N14   triple    1.153  0.020  1.153
 30X  C16  C15   aromatic  1.377  0.020  1.377
 30X  C15  C17   single    1.501  0.020  1.501
 30X  C15  C12   aromatic  1.399  0.020  1.399
 30X  C9   C16   aromatic  1.413  0.020  1.413
 30X  C16  H16   single    0.930  0.020  1.080
 30X  F18  C17   single    1.339  0.020  1.339
 30X  C17  F20   single    1.332  0.020  1.332
 30X  C17  F19   single    1.339  0.020  1.339
 30X  C24  N23   single    1.450  0.020  1.450
 30X  C24  H24   single    0.970  0.020  1.090
 30X  C24  H24A  single    0.970  0.020  1.090
 30X  C24  H24B  single    0.970  0.020  1.090
 30X  N23  C25   single    1.448  0.020  1.448
 30X  C25  H25   single    0.970  0.020  1.090
 30X  C25  H25A  single    0.970  0.020  1.090
 30X  C25  H25B  single    0.970  0.020  1.090
 30X  C2   C1    single    1.538  0.020  1.538
 30X  C1   H1    single    0.970  0.020  1.090
 30X  C1   H1A   single    0.970  0.020  1.090
 30X  C1   H1B   single    0.970  0.020  1.090
 30X  C21  C2    single    1.538  0.020  1.538
 30X  N3   C2    single    1.459  0.020  1.459
 30X  C2   H2    single    0.970  0.020  1.090
 30X  C4   N3    single    1.441  0.020  1.441
 30X  N3   C9    single    1.370  0.020  1.370
 30X  C5   C4    single    1.518  0.020  1.518
 30X  C4   H4    single    0.970  0.020  1.090
 30X  C4   H4A   single    0.970  0.020  1.090
 30X  F6   C5    single    1.339  0.020  1.339
 30X  F7   C5    single    1.341  0.020  1.341
 30X  C5   F8    single    1.337  0.020  1.337
 30X  C11  C12   aromatic  1.394  0.020  1.394
 30X  C11  H11   single    0.930  0.020  1.080
 30X  N23  C21   single    1.346  0.020  1.346
 30X  O22  C21   double    1.221  0.020  1.221

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
 30X  H10   C10  C11   116.81  3.000
 30X  H10   C10  C9    121.68  3.000
 30X  C11   C10  C9    121.51  3.000
 30X  N14   C13  C12   180.00  3.000
 30X  C12   C15  C17   119.13  3.000
 30X  C12   C15  C16   120.79  3.000
 30X  C17   C15  C16   120.08  3.000
 30X  H16   C16  C9    120.57  3.000
 30X  H16   C16  C15   117.55  3.000
 30X  C9    C16  C15   121.88  3.000
 30X  F20   C17  F19   107.22  3.000
 30X  F19   C17  F18   106.86  3.000
 30X  F20   C17  F18   107.14  3.000
 30X  F19   C17  C15   111.16  3.000
 30X  F20   C17  C15   112.98  3.000
 30X  F18   C17  C15   111.16  3.000
 30X  H24B  C24  H24A  108.74  3.000
 30X  H24B  C24  H24   108.23  3.000
 30X  H24A  C24  H24   108.37  3.000
 30X  H24B  C24  N23   111.53  3.000
 30X  H24A  C24  N23   111.05  3.000
 30X  H24   C24  N23   108.84  3.000
 30X  H25B  C25  H25A  108.42  3.000
 30X  H25B  C25  H25   108.18  3.000
 30X  H25A  C25  H25   106.88  3.000
 30X  H25B  C25  N23   111.25  3.000
 30X  H25A  C25  N23   112.56  3.000
 30X  H25   C25  N23   109.36  3.000
 30X  H1B   C1   H1A   107.27  3.000
 30X  H1B   C1   H1    108.38  3.000
 30X  H1A   C1   H1    106.90  3.000
 30X  H1B   C1   C2    109.63  3.000
 30X  H1A   C1   C2    109.84  3.000
 30X  H1    C1   C2    114.55  3.000
 30X  H2    C2   C21   107.82  3.000
 30X  H2    C2   N3    104.11  3.000
 30X  C21   C2   N3    110.96  3.000
 30X  H2    C2   C1    105.12  3.000
 30X  N3    C2   C1    114.57  3.000
 30X  C21   C2   C1    113.43  3.000
 30X  H4A   C4   H4    105.00  3.000
 30X  H4A   C4   C5    107.92  3.000
 30X  H4    C4   C5    109.02  3.000
 30X  H4A   C4   N3    109.45  3.000
 30X  H4    C4   N3    111.85  3.000
 30X  C5    C4   N3    113.21  3.000
 30X  F8    C5   F7    106.79  3.000
 30X  F8    C5   F6    107.42  3.000
 30X  F7    C5   F6    107.01  3.000
 30X  F8    C5   C4    112.67  3.000
 30X  F7    C5   C4    112.07  3.000
 30X  F6    C5   C4    110.58  3.000
 30X  N3    C9   C16   121.26  3.000
 30X  N3    C9   C10   122.33  3.000
 30X  C16   C9   C10   116.41  3.000
 30X  H11   C11  C12   119.58  3.000
 30X  H11   C11  C10   118.92  3.000
 30X  C12   C11  C10   121.50  3.000
 30X  C11   C12  C15   117.88  3.000
 30X  C11   C12  C13   119.27  3.000
 30X  C15   C12  C13   122.85  3.000
 30X  N23   C21  O22   122.22  3.000
 30X  O22   C21  C2    120.11  3.000
 30X  N23   C21  C2    117.65  3.000
 30X  C21   N23  C25   126.13  3.000
 30X  C21   N23  C24   119.04  3.000
 30X  C25   N23  C24   114.35  3.000
 30X  C9    N3   C4    120.91  3.000
 30X  C9    N3   C2    123.82  3.000
 30X  C4    N3   C2    115.22  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
 30X  CONST_01  C15  C16  C9   C10    0.00   0.0  0
 30X  CONST_02  C15  C12  C11  C10    0.00   0.0  0
 30X  CONST_03  C11  C12  C15  C16    0.00   0.0  0
 30X  CONST_04  C11  C10  C9   C16    0.00   0.0  0
 30X  CONST_05  C12  C11  C10  C9     0.00   0.0  0
 30X  CONST_06  C12  C15  C16  C9     0.00   0.0  0
 30X  CONST_07  C13  C12  C11  C10  180.00   0.0  0
 30X  CONST_08  C16  C15  C12  C13  180.00   0.0  0
 30X  CONST_09  N3   C9   C16  C15  180.00   0.0  0
 30X  CONST_10  C9   C16  C15  C17  180.00   0.0  0
 30X  CONST_11  C11  C12  C15  C17  180.00   0.0  0
 30X  CONST_12  C11  C10  C9   N3   180.00   0.0  0
 30X  CONST_13  H16  C16  C9   C10  180.00   0.0  0
 30X  CONST_14  H11  C11  C12  C15  180.00   0.0  0
 30X  CONST_15  H10  C10  C9   C16  180.00   0.0  0
 30X  CONST_16  C2   N3   C9   C10    0.00   0.0  0
 30X  CONST_17  C4   N3   C9   C10  180.00   0.0  0
 30X  CONST_18  C2   N3   C9   C16  180.00   0.0  0
 30X  CONST_19  C4   N3   C9   C16    0.00   0.0  0
 30X  CONST_20  C2   C21  N23  C24  180.00   0.0  0
 30X  CONST_21  O22  C21  N23  C24    0.00   0.0  0
 30X  CONST_22  C2   C21  N23  C25    0.00   0.0  0
 30X  CONST_23  O22  C21  N23  C25  180.00   0.0  0
 30X  Var_01    F18  C17  C15  C16  120.14  30.0  2
 30X  Var_02    C9   N3   C4   C5   -90.46  30.0  3
 30X  Var_03    F6   C5   C4   N3   177.50  30.0  3
 30X  Var_04    H25  C25  N23  C24   45.56  30.0  3
 30X  Var_05    H24  C24  N23  C25   37.82  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
 30X  chir_01  C2  C1  C21  N3  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
 30X  plan-1  C10  0.020
 30X  plan-1  C13  0.020
 30X  plan-1  C15  0.020
 30X  plan-1  C16  0.020
 30X  plan-1  C17  0.020
 30X  plan-1  C9   0.020
 30X  plan-1  C11  0.020
 30X  plan-1  C12  0.020
 30X  plan-1  N14  0.020
 30X  plan-1  H10  0.020
 30X  plan-1  H16  0.020
 30X  plan-1  H11  0.020
 30X  plan-1  N3   0.020
 30X  plan-2  C24  0.020
 30X  plan-2  C25  0.020
 30X  plan-2  C2   0.020
 30X  plan-2  C21  0.020
 30X  plan-2  O22  0.020
 30X  plan-2  N23  0.020
 30X  plan-3  C2   0.020
 30X  plan-3  C4   0.020
 30X  plan-3  C9   0.020
 30X  plan-3  N3   0.020

