# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 08:28:31 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: N-[(2,4-dichlorophenyl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)[C@H](Cc1ccccc1)N(Cc2cccc(c2)C(F)(F)F)C(=O)c3ccc(Cl)cc3Cl
#
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
 153  153  N-[(2,4-dichlorophenyl)carbonyl]-N-[3-(trifluoromethyl)benzyl]-L-phenylalanine  ligand  51  33  .  2021-08-03  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_153
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
 153  N1    N   NT    0  -0.432  -0.2656  -0.8958   1.1677
 153  C2    C   CH1   0  -0.245   0.6390  -2.0085   1.4026
 153  C3    C   C     0   0.552   1.2170  -1.9572   2.8086
 153  O4    O   O     0  -0.424   0.5978  -1.5600   3.7617
 153  O5    O   OH1   0  -0.577   2.4431  -2.4456   2.8753
 153  C6    C   C     0   0.551  -1.5597  -1.1966   0.8921
 153  O7    O   O     0  -0.445  -2.0393  -2.3104   0.9915
 153  C8    C   CR6   0  -0.031  -2.4118  -0.1029   0.3208
 153  C9    C   CR16  0  -0.289  -2.3408   0.1386  -1.0463
 153  C10   C   CR16  0  -0.191  -3.1967   1.0414  -1.6549
 153  C11   C   CR6   0  -0.050  -4.1330   1.7058  -0.8771
 153  C12   C   CR16  0  -0.157  -4.2287   1.4856   0.4878
 153  C13   C   CR6   0  -0.068  -3.3661   0.5703   1.0683
 153  CL14  CL  CL    0  -0.104  -5.2065   2.8379  -1.6177
 153  CL15  CL  CL    0  -0.093  -3.4483   0.2950   2.7722
 153  C16   C   CH2   0  -0.514   1.6561  -2.2309   0.2679
 153  C17   C   CR6   0   0.138   1.0041  -2.1978  -1.0891
 153  C18   C   CR16  0  -0.296   1.3999  -1.2639  -2.0406
 153  C19   C   CR16  0  -0.248   0.7943  -1.2133  -3.2900
 153  C20   C   CR16  0  -0.274  -0.2211  -2.1038  -3.6080
 153  C21   C   CR16  0  -0.248  -0.6133  -3.0539  -2.6722
 153  C22   C   CR16  0  -0.289  -0.0025  -3.1018  -1.4278
 153  C23   C   CH2   0  -0.456   0.1583   0.4763   1.4386
 153  C24   C   CR6   0   0.183   1.1738   1.0675   0.4950
 153  C25   C   CR16  0  -0.272   0.7770   1.7300  -0.6629
 153  C26   C   CR16  0  -0.226   1.7135   2.2967  -1.5107
 153  C27   C   CR16  0  -0.293   3.0676   2.2082  -1.2192
 153  C28   C   CR6   0  -0.180   3.4711   1.5645  -0.0580
 153  C29   C   CR16  0  -0.340   2.5261   1.0104   0.7996
 153  C30   C   CT    0   1.052   4.9183   1.4287   0.2953
 153  F31   F   F     0  -0.301   5.7149   2.1401  -0.5057
 153  F32   F   F     0  -0.312   5.1649   1.8277   1.5509
 153  F33   F   F     0  -0.314   5.3237   0.1512   0.2183
 153  H2    H   HCH1  0   0.331   0.0056  -2.9013   1.4296
 153  HO5   H   HOH1  0   0.490   2.7504  -2.4532   3.7952
 153  H9    H   HCR6  0   0.297  -1.6059  -0.3876  -1.6451
 153  H10   H   HCR6  0   0.293  -3.1335   1.2223  -2.7187
 153  H12   H   HCR6  0   0.308  -4.9589   2.0108   1.0873
 153  H161  H   HCH2  0   0.258   2.4674  -1.5039   0.2990
 153  H162  H   HCH2  0   0.278   2.1132  -3.2098   0.4278
 153  H18   H   HCR6  0   0.247   2.1978  -0.5684  -1.8109
 153  H19   H   HCR6  0   0.252   1.1174  -0.4744  -4.0122
 153  H20   H   HCR6  0   0.254  -0.6985  -2.0639  -4.5786
 153  H21   H   HCR6  0   0.254  -1.3963  -3.7619  -2.9118
 153  H22   H   HCR6  0   0.252  -0.3192  -3.8520  -0.7136
 153  H231  H   HCH2  0   0.298  -0.7265   1.1084   1.4392
 153  H232  H   HCH2  0   0.292   0.5445   0.5251   2.4572
 153  H25   H   HCR6  0   0.264  -0.2744   1.8128  -0.9030
 153  H26   H   HCR6  0   0.271   1.3911   2.8096  -2.4066
 153  H27   H   HCR6  0   0.275   3.7864   2.6507  -1.8947
 153  H29   H   HCR6  0   0.279   2.8412   0.5310   1.7201

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
 153  N1   C2    single    1.453  0.020  1.453
 153  N1   C6    single    1.357  0.020  1.357
 153  N1   C23   single    1.461  0.020  1.461
 153  C2   C3    single    1.521  0.020  1.521
 153  C2   C16   single    1.540  0.020  1.540
 153  C2   H2    single    0.970  0.020  1.090
 153  C3   O4    double    1.204  0.020  1.204
 153  C3   O5    single    1.321  0.020  1.321
 153  O5   HO5   single    0.850  0.020  0.980
 153  C6   O7    double    1.217  0.020  1.217
 153  C6   C8    single    1.500  0.020  1.500
 153  C8   C9    aromatic  1.390  0.020  1.390
 153  C8   C13   aromatic  1.387  0.020  1.387
 153  C9   C10   aromatic  1.385  0.020  1.385
 153  C9   H9    single    0.930  0.020  1.080
 153  C10  C11   aromatic  1.387  0.020  1.387
 153  C10  H10   single    0.930  0.020  1.080
 153  C11  C12   aromatic  1.386  0.020  1.386
 153  C11  CL14  single    1.727  0.020  1.727
 153  C12  C13   aromatic  1.385  0.020  1.385
 153  C12  H12   single    0.930  0.020  1.080
 153  C13  CL15  single    1.728  0.020  1.728
 153  C16  C17   single    1.506  0.020  1.506
 153  C16  H161  single    0.970  0.020  1.090
 153  C16  H162  single    0.970  0.020  1.090
 153  C17  C18   aromatic  1.391  0.020  1.391
 153  C17  C22   aromatic  1.395  0.020  1.395
 153  C18  C19   aromatic  1.389  0.020  1.389
 153  C18  H18   single    0.930  0.020  1.080
 153  C19  C20   aromatic  1.387  0.020  1.387
 153  C19  H19   single    0.930  0.020  1.080
 153  C20  C21   aromatic  1.390  0.020  1.390
 153  C20  H20   single    0.930  0.020  1.080
 153  C21  C22   aromatic  1.387  0.020  1.387
 153  C21  H21   single    0.930  0.020  1.080
 153  C22  H22   single    0.930  0.020  1.080
 153  C23  C24   single    1.507  0.020  1.507
 153  C23  H231  single    0.970  0.020  1.090
 153  C23  H232  single    0.970  0.020  1.090
 153  C24  C25   aromatic  1.392  0.020  1.392
 153  C24  C29   aromatic  1.387  0.020  1.387
 153  C25  C26   aromatic  1.385  0.020  1.385
 153  C25  H25   single    0.930  0.020  1.080
 153  C26  C27   aromatic  1.388  0.020  1.388
 153  C26  H26   single    0.930  0.020  1.080
 153  C27  C28   aromatic  1.388  0.020  1.388
 153  C27  H27   single    0.930  0.020  1.080
 153  C28  C29   aromatic  1.391  0.020  1.391
 153  C28  C30   single    1.496  0.020  1.496
 153  C29  H29   single    0.930  0.020  1.080
 153  C30  F31   single    1.335  0.020  1.335
 153  C30  F32   single    1.340  0.020  1.340
 153  C30  F33   single    1.343  0.020  1.343

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
 153  C23   N1   C6    121.49  3.000
 153  C23   N1   C2    120.56  3.000
 153  C6    N1   C2    117.18  3.000
 153  H2    C2   C16   106.41  3.000
 153  H2    C2   C3    102.97  3.000
 153  C16   C2   C3    115.79  3.000
 153  H2    C2   N1    105.55  3.000
 153  C16   C2   N1    113.74  3.000
 153  C3    C2   N1    111.11  3.000
 153  O5    C3   O4    124.00  3.000
 153  O5    C3   C2    112.75  3.000
 153  O4    C3   C2    123.19  3.000
 153  HO5   O5   C3    110.17  3.000
 153  C8    C6   O7    118.35  3.000
 153  C8    C6   N1    117.24  3.000
 153  O7    C6   N1    124.21  3.000
 153  C13   C8   C9    118.75  3.000
 153  C13   C8   C6    122.67  3.000
 153  C9    C8   C6    118.19  3.000
 153  H9    C9   C10   119.51  3.000
 153  H9    C9   C8    119.57  3.000
 153  C10   C9   C8    120.92  3.000
 153  H10   C10  C11   120.75  3.000
 153  H10   C10  C9    120.36  3.000
 153  C11   C10  C9    118.89  3.000
 153  CL14  C11  C12   118.92  3.000
 153  CL14  C11  C10   119.55  3.000
 153  C12   C11  C10   121.53  3.000
 153  H12   C12  C13   120.62  3.000
 153  H12   C12  C11   121.04  3.000
 153  C13   C12  C11   118.34  3.000
 153  CL15  C13  C12   119.27  3.000
 153  CL15  C13  C8    119.14  3.000
 153  C12   C13  C8    121.57  3.000
 153  H162  C16  H161  106.39  3.000
 153  H162  C16  C17   109.44  3.000
 153  H161  C16  C17   109.47  3.000
 153  H162  C16  C2    107.34  3.000
 153  H161  C16  C2    111.98  3.000
 153  C17   C16  C2    112.02  3.000
 153  C22   C17  C18   118.33  3.000
 153  C22   C17  C16   121.14  3.000
 153  C18   C17  C16   120.54  3.000
 153  H18   C18  C19   119.24  3.000
 153  H18   C18  C17   119.72  3.000
 153  C19   C18  C17   121.04  3.000
 153  H19   C19  C20   120.24  3.000
 153  H19   C19  C18   119.65  3.000
 153  C20   C19  C18   120.12  3.000
 153  H20   C20  C21   120.29  3.000
 153  H20   C20  C19   120.31  3.000
 153  C21   C20  C19   119.40  3.000
 153  H21   C21  C22   119.63  3.000
 153  H21   C21  C20   120.14  3.000
 153  C22   C21  C20   120.22  3.000
 153  H22   C22  C21   119.13  3.000
 153  H22   C22  C17   119.99  3.000
 153  C21   C22  C17   120.88  3.000
 153  H232  C23  H231  105.17  3.000
 153  H232  C23  C24   109.19  3.000
 153  H231  C23  C24   108.70  3.000
 153  H232  C23  N1    108.53  3.000
 153  H231  C23  N1    108.05  3.000
 153  C24   C23  N1    116.59  3.000
 153  C29   C24  C25   118.69  3.000
 153  C29   C24  C23   120.21  3.000
 153  C25   C24  C23   121.04  3.000
 153  H25   C25  C26   119.35  3.000
 153  H25   C25  C24   119.88  3.000
 153  C26   C25  C24   120.76  3.000
 153  H26   C26  C27   119.67  3.000
 153  H26   C26  C25   119.99  3.000
 153  C27   C26  C25   120.34  3.000
 153  H27   C27  C28   121.29  3.000
 153  H27   C27  C26   119.43  3.000
 153  C28   C27  C26   119.28  3.000
 153  C30   C28  C29   118.39  3.000
 153  C30   C28  C27   121.40  3.000
 153  C29   C28  C27   120.20  3.000
 153  H29   C29  C28   120.13  3.000
 153  H29   C29  C24   119.18  3.000
 153  C28   C29  C24   120.69  3.000
 153  F33   C30  F32   106.34  3.000
 153  F33   C30  F31   107.01  3.000
 153  F32   C30  F31   107.08  3.000
 153  F33   C30  C28   111.40  3.000
 153  F32   C30  C28   111.85  3.000
 153  F31   C30  C28   112.78  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
 153  CONST_01  C11   C10  C9   C8     0.00   0.0  0
 153  CONST_02  C11   C12  C13  C8     0.00   0.0  0
 153  CONST_03  C12   C13  C8   C9     0.00   0.0  0
 153  CONST_04  C12   C11  C10  C9     0.00   0.0  0
 153  CONST_05  C13   C8   C9   C10    0.00   0.0  0
 153  CONST_06  C13   C12  C11  C10    0.00   0.0  0
 153  CONST_07  C20   C19  C18  C17    0.00   0.0  0
 153  CONST_08  C20   C21  C22  C17    0.00   0.0  0
 153  CONST_09  C21   C22  C17  C18    0.00   0.0  0
 153  CONST_10  C21   C20  C19  C18    0.00   0.0  0
 153  CONST_11  C22   C17  C18  C19    0.00   0.0  0
 153  CONST_12  C22   C21  C20  C19    0.00   0.0  0
 153  CONST_13  C27   C26  C25  C24    0.00   0.0  0
 153  CONST_14  C27   C28  C29  C24    0.00   0.0  0
 153  CONST_15  C28   C29  C24  C25    0.00   0.0  0
 153  CONST_16  C28   C27  C26  C25    0.00   0.0  0
 153  CONST_17  C29   C24  C25  C26    0.00   0.0  0
 153  CONST_18  C29   C28  C27  C26    0.00   0.0  0
 153  CONST_19  C10   C9   C8   C6   180.00   0.0  0
 153  CONST_20  C12   C13  C8   C6   180.00   0.0  0
 153  CONST_21  CL15  C13  C8   C9   180.00   0.0  0
 153  CONST_22  CL14  C11  C10  C9   180.00   0.0  0
 153  CONST_23  CL15  C13  C12  C11  180.00   0.0  0
 153  CONST_24  CL14  C11  C12  C13  180.00   0.0  0
 153  CONST_25  C19   C18  C17  C16  180.00   0.0  0
 153  CONST_26  C21   C22  C17  C16  180.00   0.0  0
 153  CONST_27  C26   C25  C24  C23  180.00   0.0  0
 153  CONST_28  C28   C29  C24  C23  180.00   0.0  0
 153  CONST_29  C30   C28  C29  C24  180.00   0.0  0
 153  CONST_30  C30   C28  C27  C26  180.00   0.0  0
 153  CONST_31  H10   C10  C9   C8   180.00   0.0  0
 153  CONST_32  H12   C12  C13  C8   180.00   0.0  0
 153  CONST_33  H9    C9   C10  C11  180.00   0.0  0
 153  CONST_34  H19   C19  C18  C17  180.00   0.0  0
 153  CONST_35  H21   C21  C22  C17  180.00   0.0  0
 153  CONST_36  H22   C22  C17  C18  180.00   0.0  0
 153  CONST_37  H20   C20  C19  C18  180.00   0.0  0
 153  CONST_38  H18   C18  C19  C20  180.00   0.0  0
 153  CONST_39  H26   C26  C25  C24  180.00   0.0  0
 153  CONST_40  H29   C29  C24  C25  180.00   0.0  0
 153  CONST_41  H27   C27  C26  C25  180.00   0.0  0
 153  CONST_42  H25   C25  C26  C27  180.00   0.0  0
 153  CONST_43  C8    C6   N1   C2   180.00   0.0  0
 153  CONST_45  O7    C6   N1   C2     0.00   0.0  0
 153  CONST_47  HO5   O5   C3   C2   180.00   0.0  0
 153  Var_01    C9    C8   C6   N1    82.40  30.0  2
 153  Var_02    C25   C24  C23  N1    88.45  30.0  2
 153  Var_03    C18   C17  C16  C2   120.44  30.0  2
 153  Var_04    F31   C30  C28  C27    8.87  30.0  2
 153  Var_05    C24   C23  N1   C2    71.41  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
 153  chir_01  C2  N1  C3  C16  positiv

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
 153  plan-1  C6    0.020
 153  plan-1  C8    0.020
 153  plan-1  C9    0.020
 153  plan-1  C10   0.020
 153  plan-1  C11   0.020
 153  plan-1  C12   0.020
 153  plan-1  C13   0.020
 153  plan-1  CL14  0.020
 153  plan-1  CL15  0.020
 153  plan-1  H9    0.020
 153  plan-1  H10   0.020
 153  plan-1  H12   0.020
 153  plan-2  C16   0.020
 153  plan-2  C17   0.020
 153  plan-2  C18   0.020
 153  plan-2  C19   0.020
 153  plan-2  C20   0.020
 153  plan-2  C21   0.020
 153  plan-2  C22   0.020
 153  plan-2  H18   0.020
 153  plan-2  H19   0.020
 153  plan-2  H20   0.020
 153  plan-2  H21   0.020
 153  plan-2  H22   0.020
 153  plan-3  C23   0.020
 153  plan-3  C24   0.020
 153  plan-3  C25   0.020
 153  plan-3  C26   0.020
 153  plan-3  C27   0.020
 153  plan-3  C28   0.020
 153  plan-3  C29   0.020
 153  plan-3  C30   0.020
 153  plan-3  H25   0.020
 153  plan-3  H26   0.020
 153  plan-3  H27   0.020
 153  plan-3  H29   0.020
 153  plan-4  N1    0.020
 153  plan-4  C2    0.020
 153  plan-4  C6    0.020
 153  plan-4  O7    0.020
 153  plan-4  C8    0.020
 153  plan-4  C23   0.020
 153  plan-5  C2    0.020
 153  plan-5  C3    0.020
 153  plan-5  O4    0.020
 153  plan-5  O5    0.020
 153  plan-5  HO5   0.020

