# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:36:47 2022
#   Inital geometry file: a 127 line input string
#   Ligand name: (2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](Cc1ccc(OC)c(CNC(=O)c2ccc(cc2F)C(F)(F)F)c1)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
 401  401  '(2S)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid'  ligand  50  30  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_401
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
 401  O22   O  OC    -1  -0.618   6.6901   0.4098  -1.1521
 401  O23   O  O      0  -0.619   7.0115   0.9066   0.9935
 401  C1    C  C      0   0.425   6.6257   0.1600   0.0680
 401  C2    C  CH1    0  -0.314   6.0290  -1.1948   0.4929
 401  C3    C  CH2    0  -0.415   7.0741  -2.0499   1.2118
 401  C4    C  CH3    0  -0.666   8.3027  -2.3545   0.3654
 401  C5    C  CH2    0  -0.489   4.8070  -0.9880   1.3973
 401  C6    C  CR6    0   0.131   3.7120  -0.1943   0.7428
 401  C7    C  CR16   0  -0.367   2.7713  -0.8122  -0.0812
 401  C8    C  CR6    0   0.023   1.7665  -0.1073  -0.7250
 401  C9    C  CR6    0   0.348   1.6871   1.2811  -0.5397
 401  C10   C  CR16   0  -0.369   2.6105   1.9178   0.2814
 401  C11   C  CR16   0  -0.301   3.6094   1.1796   0.9079
 401  O30   O  O2     0  -0.462   0.6895   1.9080  -1.1913
 401  C21   C  CH3    0  -0.432   0.5089   3.2930  -0.9912
 401  C12   C  CH2    0  -0.356   0.7600  -0.8236  -1.5848
 401  N24   N  NH1    0  -0.612  -0.5741  -0.7385  -1.0252
 401  C13   C  C      0   0.542  -1.6142  -0.1590  -1.6399
 401  O25   O  O      0  -0.475  -1.6107   0.2587  -2.7850
 401  C14   C  CR6    0  -0.260  -2.8517  -0.0862  -0.7955
 401  C15   C  CR6    0   0.575  -3.5202   1.1145  -0.6218
 401  C16   C  CR16   0  -0.440  -4.6808   1.2178   0.1187
 401  C17   C  CR6    0  -0.178  -5.2017   0.0698   0.6977
 401  C18   C  CR16   0  -0.269  -4.5625  -1.1535   0.5365
 401  C19   C  CR16   0  -0.235  -3.3927  -1.2217  -0.2004
 401  C20   C  CT     0   1.058  -6.4771   0.1240   1.4828
 401  F26   F  F      0  -0.292  -3.0143   2.2270  -1.1604
 401  F27   F  F      0  -0.311  -7.4938  -0.4196   0.7999
 401  F28   F  F      0  -0.308  -6.3771  -0.5577   2.6301
 401  F29   F  F      0  -0.299  -6.8363   1.3711   1.7943
 401  H2    H  HCH1   0   0.193   5.7023  -1.7337  -0.4045
 401  H3    H  HCH2   0   0.206   7.3749  -1.5407   2.1320
 401  H3A   H  HCH2   0   0.209   6.6089  -2.9912   1.5224
 401  H4    H  HCH3   0   0.219   8.8463  -1.4460   0.1012
 401  H4A   H  HCH3   0   0.222   8.9973  -3.0069   0.8966
 401  H4B   H  HCH3   0   0.213   8.0271  -2.8551  -0.5650
 401  H5    H  HCH2   0   0.226   4.4198  -1.9673   1.6959
 401  H5A   H  HCH2   0   0.226   5.1265  -0.4871   2.3139
 401  H7    H  HCR6   0   0.239   2.8195  -1.8873  -0.2251
 401  H10   H  HCR6   0   0.272   2.5705   2.9864   0.4460
 401  H11   H  HCR6   0   0.244   4.3277   1.6965   1.5321
 401  H21   H  HCH3   0   0.224   0.3142   3.5319   0.0578
 401  H21A  H  HCH3   0   0.224   1.3713   3.8735  -1.3294
 401  H21B  H  HCH3   0   0.256  -0.3577   3.5784  -1.5819
 401  H12   H  HCH2   0   0.266   0.7269  -0.4107  -2.5919
 401  H12A  H  HCH2   0   0.267   1.0489  -1.8726  -1.6786
 401  HN24  H  HNH1   0   0.408  -0.6763  -0.9974  -0.0561
 401  H16   H  HCR6   0   0.298  -5.1481   2.1865   0.2337
 401  H18   H  HCR6   0   0.286  -4.9610  -2.0565   0.9785
 401  H19   H  HCR6   0   0.290  -2.9010  -2.1775  -0.3253

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
 401  O22  C1    deloc     1.247  0.020  1.247
 401  O23  C1    deloc     1.250  0.020  1.250
 401  C1   C2    single    1.540  0.020  1.540
 401  C2   C3    single    1.530  0.020  1.530
 401  C2   C5    single    1.534  0.020  1.534
 401  C3   C4    single    1.523  0.020  1.523
 401  C5   C6    single    1.503  0.020  1.503
 401  C6   C7    aromatic  1.395  0.020  1.395
 401  C6   C11   aromatic  1.388  0.020  1.388
 401  C7   C8    aromatic  1.386  0.020  1.386
 401  C8   C9    aromatic  1.403  0.020  1.403
 401  C8   C12   single    1.505  0.020  1.505
 401  C9   C10   aromatic  1.390  0.020  1.390
 401  C9   O30   single    1.346  0.020  1.346
 401  C10  C11   aromatic  1.391  0.020  1.391
 401  O30  C21   single    1.411  0.020  1.411
 401  C12  N24   single    1.449  0.020  1.449
 401  N24  C13   single    1.340  0.020  1.340
 401  C13  O25   double    1.219  0.020  1.219
 401  C13  C14   single    1.500  0.020  1.500
 401  C14  C15   aromatic  1.385  0.020  1.385
 401  C14  C19   aromatic  1.391  0.020  1.391
 401  C15  C16   aromatic  1.381  0.020  1.381
 401  C15  F26   single    1.336  0.020  1.336
 401  C16  C17   aromatic  1.387  0.020  1.387
 401  C17  C18   aromatic  1.390  0.020  1.390
 401  C17  C20   single    1.499  0.020  1.499
 401  C18  C19   aromatic  1.384  0.020  1.384
 401  C20  F27   single    1.340  0.020  1.340
 401  C20  F28   single    1.338  0.020  1.338
 401  C20  F29   single    1.335  0.020  1.335
 401  C2   H2    single    0.970  0.020  1.090
 401  C3   H3    single    0.970  0.020  1.090
 401  C3   H3A   single    0.970  0.020  1.090
 401  C4   H4    single    0.970  0.020  1.090
 401  C4   H4A   single    0.970  0.020  1.090
 401  C4   H4B   single    0.970  0.020  1.090
 401  C5   H5    single    0.970  0.020  1.090
 401  C5   H5A   single    0.970  0.020  1.090
 401  C7   H7    single    0.930  0.020  1.080
 401  C10  H10   single    0.930  0.020  1.080
 401  C11  H11   single    0.930  0.020  1.080
 401  C21  H21   single    0.970  0.020  1.090
 401  C21  H21A  single    0.970  0.020  1.090
 401  C21  H21B  single    0.970  0.020  1.090
 401  C12  H12   single    0.970  0.020  1.090
 401  C12  H12A  single    0.970  0.020  1.090
 401  N24  HN24  single    0.860  0.020  1.020
 401  C16  H16   single    0.930  0.020  1.080
 401  C18  H18   single    0.930  0.020  1.080
 401  C19  H19   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
 401  C2    C1   O23   116.15  3.000
 401  C2    C1   O22   117.78  3.000
 401  O23   C1   O22   126.07  3.000
 401  H2    C2   C5    108.14  3.000
 401  H2    C2   C3    108.27  3.000
 401  C5    C2   C3    110.03  3.000
 401  H2    C2   C1    108.78  3.000
 401  C5    C2   C1    110.65  3.000
 401  C3    C2   C1    110.90  3.000
 401  H3A   C3   H3    106.16  3.000
 401  H3A   C3   C4    109.18  3.000
 401  H3    C3   C4    109.81  3.000
 401  H3A   C3   C2    108.88  3.000
 401  H3    C3   C2    108.85  3.000
 401  C4    C3   C2    113.69  3.000
 401  H4B   C4   H4A   107.55  3.000
 401  H4B   C4   H4    107.52  3.000
 401  H4A   C4   H4    107.38  3.000
 401  H4B   C4   C3    111.20  3.000
 401  H4A   C4   C3    111.26  3.000
 401  H4    C4   C3    111.72  3.000
 401  H5A   C5   H5    106.55  3.000
 401  H5A   C5   C6    109.66  3.000
 401  H5    C5   C6    109.49  3.000
 401  H5A   C5   C2    108.87  3.000
 401  H5    C5   C2    108.78  3.000
 401  C6    C5   C2    113.26  3.000
 401  C11   C6   C7    117.33  3.000
 401  C11   C6   C5    121.67  3.000
 401  C7    C6   C5    120.98  3.000
 401  H7    C7   C8    118.31  3.000
 401  H7    C7   C6    119.14  3.000
 401  C8    C7   C6    122.55  3.000
 401  C12   C8   C9    120.57  3.000
 401  C12   C8   C7    120.54  3.000
 401  C9    C8   C7    118.88  3.000
 401  O30   C9   C10   124.39  3.000
 401  O30   C9   C8    116.03  3.000
 401  C10   C9   C8    119.59  3.000
 401  H10   C10  C11   118.82  3.000
 401  H10   C10  C9    121.18  3.000
 401  C11   C10  C9    120.00  3.000
 401  H11   C11  C10   118.85  3.000
 401  H11   C11  C6    119.49  3.000
 401  C10   C11  C6    121.66  3.000
 401  C21   O30  C9    118.90  3.000
 401  H21B  C21  H21A  108.75  3.000
 401  H21B  C21  H21   108.79  3.000
 401  H21A  C21  H21   108.73  3.000
 401  H21B  C21  O30   106.43  3.000
 401  H21A  C21  O30   112.11  3.000
 401  H21   C21  O30   111.92  3.000
 401  H12A  C12  H12   107.03  3.000
 401  H12A  C12  N24   109.45  3.000
 401  H12   C12  N24   107.87  3.000
 401  H12A  C12  C8    109.23  3.000
 401  H12   C12  C8    111.60  3.000
 401  N24   C12  C8    111.54  3.000
 401  HN24  N24  C13   118.24  3.000
 401  HN24  N24  C12   116.71  3.000
 401  C13   N24  C12   124.25  3.000
 401  C14   C13  O25   120.97  3.000
 401  C14   C13  N24   113.78  3.000
 401  O25   C13  N24   125.23  3.000
 401  C19   C14  C15   117.78  3.000
 401  C19   C14  C13   121.46  3.000
 401  C15   C14  C13   120.72  3.000
 401  F26   C15  C16   118.19  3.000
 401  F26   C15  C14   119.25  3.000
 401  C16   C15  C14   122.54  3.000
 401  H16   C16  C17   122.31  3.000
 401  H16   C16  C15   119.16  3.000
 401  C17   C16  C15   118.53  3.000
 401  C20   C17  C18   118.95  3.000
 401  C20   C17  C16   120.55  3.000
 401  C18   C17  C16   120.49  3.000
 401  H18   C18  C19   119.20  3.000
 401  H18   C18  C17   121.21  3.000
 401  C19   C18  C17   119.59  3.000
 401  H19   C19  C18   119.27  3.000
 401  H19   C19  C14   119.65  3.000
 401  C18   C19  C14   121.07  3.000
 401  F29   C20  F28   107.22  3.000
 401  F29   C20  F27   107.09  3.000
 401  F28   C20  F27   106.67  3.000
 401  F29   C20  C17   112.65  3.000
 401  F28   C20  C17   111.54  3.000
 401  F27   C20  C17   111.35  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
 401  CONST_01  C9    C8   C7   C6     0.00   0.0  0
 401  CONST_02  C9    C10  C11  C6     0.00   0.0  0
 401  CONST_03  C10   C11  C6   C7     0.00   0.0  0
 401  CONST_04  C10   C9   C8   C7     0.00   0.0  0
 401  CONST_05  C11   C6   C7   C8     0.00   0.0  0
 401  CONST_06  C11   C10  C9   C8     0.00   0.0  0
 401  CONST_07  C17   C16  C15  C14    0.00   0.0  0
 401  CONST_08  C17   C18  C19  C14    0.00   0.0  0
 401  CONST_09  C18   C19  C14  C15    0.00   0.0  0
 401  CONST_10  C18   C17  C16  C15    0.00   0.0  0
 401  CONST_11  C19   C14  C15  C16    0.00   0.0  0
 401  CONST_12  C19   C18  C17  C16    0.00   0.0  0
 401  CONST_13  C8    C7   C6   C5   180.00   0.0  0
 401  CONST_14  C10   C11  C6   C5   180.00   0.0  0
 401  CONST_15  C12   C8   C7   C6   180.00   0.0  0
 401  CONST_16  O30   C9   C8   C7   180.00   0.0  0
 401  CONST_17  C12   C8   C9   C10  180.00   0.0  0
 401  CONST_18  O30   C9   C10  C11  180.00   0.0  0
 401  CONST_19  C16   C15  C14  C13  180.00   0.0  0
 401  CONST_20  C18   C19  C14  C13  180.00   0.0  0
 401  CONST_21  C20   C17  C16  C15  180.00   0.0  0
 401  CONST_22  F26   C15  C16  C17  180.00   0.0  0
 401  CONST_23  F26   C15  C14  C19  180.00   0.0  0
 401  CONST_24  C20   C17  C18  C19  180.00   0.0  0
 401  CONST_25  H10   C10  C11  C6   180.00   0.0  0
 401  CONST_26  H11   C11  C6   C7   180.00   0.0  0
 401  CONST_27  H7    C7   C8   C9   180.00   0.0  0
 401  CONST_28  H16   C16  C15  C14  180.00   0.0  0
 401  CONST_29  H18   C18  C19  C14  180.00   0.0  0
 401  CONST_30  H19   C19  C14  C15  180.00   0.0  0
 401  CONST_31  C14   C13  N24  C12  180.00   0.0  0
 401  CONST_32  HN24  N24  C13  C14    0.00   0.0  0
 401  CONST_33  O25   C13  N24  C12    0.00   0.0  0
 401  Var_01    C7    C6   C5   C2    84.60  30.0  2
 401  Var_02    N24   C12  C8   C7   114.43  30.0  2
 401  Var_03    C15   C14  C13  N24  128.15  30.0  2
 401  Var_04    F27   C20  C17  C16  106.14  30.0  2
 401  Var_05    C13   N24  C12  C8   118.66  30.0  3
 401  Var_06    H21   C21  O30  C9   -59.59  30.0  3
 401  Var_07    H4    C4   C3   C2    62.90  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
 401  chir_01  C2  C1  C3  C5  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
 401  plan-1  C5    0.020
 401  plan-1  C6    0.020
 401  plan-1  C7    0.020
 401  plan-1  C8    0.020
 401  plan-1  C9    0.020
 401  plan-1  C10   0.020
 401  plan-1  C11   0.020
 401  plan-1  O30   0.020
 401  plan-1  C12   0.020
 401  plan-1  H7    0.020
 401  plan-1  H10   0.020
 401  plan-1  H11   0.020
 401  plan-2  C13   0.020
 401  plan-2  C14   0.020
 401  plan-2  C15   0.020
 401  plan-2  C16   0.020
 401  plan-2  C17   0.020
 401  plan-2  C18   0.020
 401  plan-2  C19   0.020
 401  plan-2  C20   0.020
 401  plan-2  F26   0.020
 401  plan-2  H16   0.020
 401  plan-2  H18   0.020
 401  plan-2  H19   0.020
 401  plan-3  C12   0.020
 401  plan-3  N24   0.020
 401  plan-3  C13   0.020
 401  plan-3  O25   0.020
 401  plan-3  C14   0.020
 401  plan-3  HN24  0.020
 401  plan-4  O22   0.020
 401  plan-4  O23   0.020
 401  plan-4  C1    0.020
 401  plan-4  C2    0.020

