# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 10:33:12 2020
#   Inital geometry file: a 116 line input string
#   Ligand name: methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoyl}-L-alanylglycinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)c1ccc(cc1)C(F)(F)F
#
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
 U11  U11  'methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoyl}-L-alanylglycinate'  ligand  47  27  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U11
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
 U11  F29   F  F     0  -0.310  -6.7019   2.5596  -0.6383
 U11  C9    C  CT    0   1.050  -6.6220   1.2875  -0.2268
 U11  F30   F  F     0  -0.316  -7.1841   0.5407  -1.1917
 U11  F31   F  F     0  -0.306  -7.4067   1.1739   0.8507
 U11  C5    C  CR6   0  -0.215  -5.2129   0.8699   0.0445
 U11  C2    C  CR16  0  -0.261  -4.9263  -0.0330   1.0604
 U11  C4    C  CR16  0  -0.309  -3.6190  -0.4423   1.2772
 U11  C6    C  CR16  0  -0.258  -4.1836   1.3567  -0.7545
 U11  C3    C  CR16  0  -0.291  -2.8833   0.9404  -0.5276
 U11  C7    C  CR6   0   0.163  -2.5808   0.0372   0.4883
 U11  C11   C  CH1   0  -0.196  -1.1445  -0.4069   0.6848
 U11  N24   N  NH2   0  -0.788  -0.7658  -0.8068   2.0206
 U11  C23   C  CH1   0  -0.058  -0.8335  -1.5625  -0.2868
 U11  O27   O  OH1   0  -0.661  -1.6462  -2.6661  -0.0234
 U11  C25   C  C     0   0.529   0.6333  -1.9727  -0.1481
 U11  O31   O  O     0  -0.494   0.9210  -3.0610   0.3334
 U11  N32   N  NH1   0  -0.638   1.5303  -1.0838  -0.5761
 U11  C33   C  CH1   0  -0.200   2.9562  -1.2965  -0.5089
 U11  C37   C  CH3   0  -0.651   3.4616  -2.2031  -1.6342
 U11  C36   C  C     0   0.565   3.6334   0.0667  -0.6050
 U11  O41   O  O     0  -0.487   3.0783   1.0298  -1.1137
 U11  N42   N  NH1   0  -0.647   4.8843   0.1042  -0.1369
 U11  C43   C  CH2   0  -0.370   5.7000   1.2840  -0.2350
 U11  C47   C  C     0   0.566   7.0963   0.9882   0.2542
 U11  O60   O  O     0  -0.443   7.4587  -0.0791   0.6797
 U11  O61   O  O2    0  -0.446   7.8612   2.0561   0.1535
 U11  C62   C  CH3   0  -0.425   9.2220   1.9424   0.5807
 U11  H2    H  HCR6  0   0.270  -5.7098  -0.4244   1.6956
 U11  H4    H  HCR6  0   0.247  -3.4201  -1.1325   2.0861
 U11  H6    H  HCR6  0   0.272  -4.3791   2.0650  -1.5489
 U11  H3    H  HCR6  0   0.257  -2.0875   1.3357  -1.1480
 U11  H11   H  HCH1  0   0.262  -0.5094   0.4385   0.4001
 U11  H241  H  HNH2  0   0.360  -0.9848  -0.0751   2.6840
 U11  H242  H  HNH2  0   0.350  -1.2800  -1.6285   2.3129
 U11  H23   H  HCH1  0   0.267  -1.0084  -1.2148  -1.3127
 U11  HO27  H  HOH1  0   0.448  -1.0717  -3.3523   0.3487
 U11  HN32  H  HNH1  0   0.403   1.2227  -0.2354  -1.0296
 U11  H33   H  HCH1  0   0.284   3.2011  -1.7494   0.4548
 U11  H371  H  HCH3  0   0.242   4.5368  -2.3628  -1.5554
 U11  H372  H  HCH3  0   0.254   2.9746  -3.1752  -1.5789
 U11  H373  H  HCH3  0   0.238   3.2482  -1.7647  -2.6093
 U11  HN42  H  HNH1  0   0.411   5.2823  -0.7102   0.3059
 U11  H431  H  HCH2  0   0.293   5.2884   2.1076   0.3565
 U11  H432  H  HCH2  0   0.294   5.7571   1.6385  -1.2678
 U11  H621  H  HCH3  0   0.257   9.6660   2.9190   0.4154
 U11  H622  H  HCH3  0   0.245   9.2844   1.6891   1.6382
 U11  H623  H  HCH3  0   0.245   9.7576   1.1958  -0.0042

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
 U11  F29  C9    single    1.339  0.020  1.339
 U11  C9   F30   single    1.343  0.020  1.343
 U11  C9   F31   single    1.338  0.020  1.338
 U11  C9   C5    single    1.495  0.020  1.495
 U11  C5   C2    aromatic  1.389  0.020  1.389
 U11  C5   C6    aromatic  1.391  0.020  1.391
 U11  C2   C4    aromatic  1.387  0.020  1.387
 U11  C2   H2    single    0.930  0.020  1.080
 U11  C4   C7    aromatic  1.389  0.020  1.389
 U11  C4   H4    single    0.930  0.020  1.080
 U11  C6   C3    aromatic  1.384  0.020  1.384
 U11  C6   H6    single    0.930  0.020  1.080
 U11  C3   C7    aromatic  1.393  0.020  1.393
 U11  C3   H3    single    0.930  0.020  1.080
 U11  C7   C11   single    1.516  0.020  1.516
 U11  C11  N24   single    1.445  0.020  1.445
 U11  C11  C23   single    1.541  0.020  1.541
 U11  C11  H11   single    0.970  0.020  1.090
 U11  N24  H241  single    0.890  0.020  1.040
 U11  N24  H242  single    0.890  0.020  1.040
 U11  C23  O27   single    1.396  0.020  1.396
 U11  C23  C25   single    1.529  0.020  1.529
 U11  C23  H23   single    0.970  0.020  1.090
 U11  O27  HO27  single    0.850  0.020  0.980
 U11  C25  O31   double    1.224  0.020  1.224
 U11  C25  N32   single    1.333  0.020  1.333
 U11  N32  C33   single    1.443  0.020  1.443
 U11  N32  HN32  single    0.860  0.020  1.020
 U11  C33  C37   single    1.531  0.020  1.531
 U11  C33  C36   single    1.525  0.020  1.525
 U11  C33  H33   single    0.970  0.020  1.090
 U11  C37  H371  single    0.970  0.020  1.090
 U11  C37  H372  single    0.970  0.020  1.090
 U11  C37  H373  single    0.970  0.020  1.090
 U11  C36  O41   double    1.223  0.020  1.223
 U11  C36  N42   single    1.336  0.020  1.336
 U11  N42  C43   single    1.438  0.020  1.438
 U11  N42  HN42  single    0.860  0.020  1.020
 U11  C43  C47   single    1.509  0.020  1.509
 U11  C43  H431  single    0.970  0.020  1.090
 U11  C43  H432  single    0.970  0.020  1.090
 U11  C47  O60   double    1.205  0.020  1.205
 U11  C47  O61   single    1.317  0.020  1.317
 U11  O61  C62   single    1.431  0.020  1.431
 U11  C62  H621  single    0.970  0.020  1.090
 U11  C62  H622  single    0.970  0.020  1.090
 U11  C62  H623  single    0.970  0.020  1.090

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
 U11  C5    C9   F31   112.53  3.000
 U11  C5    C9   F30   111.68  3.000
 U11  F31   C9   F30   106.61  3.000
 U11  C5    C9   F29   112.17  3.000
 U11  F31   C9   F29   107.05  3.000
 U11  F30   C9   F29   106.40  3.000
 U11  C6    C5   C2    119.66  3.000
 U11  C6    C5   C9    119.71  3.000
 U11  C2    C5   C9    120.60  3.000
 U11  H2    C2   C4    118.95  3.000
 U11  H2    C2   C5    121.00  3.000
 U11  C4    C2   C5    120.04  3.000
 U11  H4    C4   C7    120.49  3.000
 U11  H4    C4   C2    118.58  3.000
 U11  C7    C4   C2    120.92  3.000
 U11  H6    C6   C3    119.14  3.000
 U11  H6    C6   C5    121.13  3.000
 U11  C3    C6   C5    119.72  3.000
 U11  H3    C3   C7    119.65  3.000
 U11  H3    C3   C6    119.10  3.000
 U11  C7    C3   C6    121.25  3.000
 U11  C11   C7   C3    119.36  3.000
 U11  C11   C7   C4    122.22  3.000
 U11  C3    C7   C4    118.41  3.000
 U11  H11   C11  C23   107.33  3.000
 U11  H11   C11  N24   107.58  3.000
 U11  C23   C11  N24   108.80  3.000
 U11  H11   C11  C7    106.84  3.000
 U11  C23   C11  C7    109.21  3.000
 U11  N24   C11  C7    116.69  3.000
 U11  H242  N24  H241  106.72  3.000
 U11  H242  N24  C11   111.00  3.000
 U11  H241  N24  C11   110.44  3.000
 U11  H23   C23  C25   108.82  3.000
 U11  H23   C23  O27   109.52  3.000
 U11  C25   C23  O27   109.23  3.000
 U11  H23   C23  C11   108.64  3.000
 U11  C25   C23  C11   109.72  3.000
 U11  O27   C23  C11   110.88  3.000
 U11  HO27  O27  C23   106.68  3.000
 U11  N32   C25  O31   124.11  3.000
 U11  N32   C25  C23   115.93  3.000
 U11  O31   C25  C23   119.96  3.000
 U11  HN32  N32  C33   116.46  3.000
 U11  HN32  N32  C25   119.95  3.000
 U11  C33   N32  C25   123.47  3.000
 U11  H33   C33  C36   109.06  3.000
 U11  H33   C33  C37   109.20  3.000
 U11  C36   C33  C37   109.66  3.000
 U11  H33   C33  N32   108.88  3.000
 U11  C36   C33  N32   107.70  3.000
 U11  C37   C33  N32   112.28  3.000
 U11  H373  C37  H372  108.49  3.000
 U11  H373  C37  H371  108.46  3.000
 U11  H372  C37  H371  107.87  3.000
 U11  H373  C37  C33   110.77  3.000
 U11  H372  C37  C33   110.11  3.000
 U11  H371  C37  C33   111.05  3.000
 U11  N42   C36  O41   123.28  3.000
 U11  N42   C36  C33   114.75  3.000
 U11  O41   C36  C33   121.92  3.000
 U11  HN42  N42  C43   117.94  3.000
 U11  HN42  N42  C36   120.03  3.000
 U11  C43   N42  C36   122.03  3.000
 U11  H432  C43  H431  106.63  3.000
 U11  H432  C43  C47   108.75  3.000
 U11  H431  C43  C47   108.68  3.000
 U11  H432  C43  N42   111.11  3.000
 U11  H431  C43  N42   111.55  3.000
 U11  C47   C43  N42   110.00  3.000
 U11  O61   C47  O60   124.79  3.000
 U11  O61   C47  C43   110.71  3.000
 U11  O60   C47  C43   124.51  3.000
 U11  C62   O61  C47   117.71  3.000
 U11  H623  C62  H622  109.50  3.000
 U11  H623  C62  H621  109.49  3.000
 U11  H622  C62  H621  109.49  3.000
 U11  H623  C62  O61   111.21  3.000
 U11  H622  C62  O61   111.27  3.000
 U11  H621  C62  O61   105.79  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
 U11  CONST_01  C7    C4   C2   C5      0.00   0.0  0
 U11  CONST_02  C7    C3   C6   C5      0.00   0.0  0
 U11  CONST_03  C3    C6   C5   C2      0.00   0.0  0
 U11  CONST_04  C3    C7   C4   C2      0.00   0.0  0
 U11  CONST_05  C6    C5   C2   C4      0.00   0.0  0
 U11  CONST_06  C6    C3   C7   C4      0.00   0.0  0
 U11  CONST_07  C4    C2   C5   C9    180.00   0.0  0
 U11  CONST_08  C3    C6   C5   C9    180.00   0.0  0
 U11  CONST_09  C11   C7   C4   C2    180.00   0.0  0
 U11  CONST_10  C11   C7   C3   C6    180.00   0.0  0
 U11  CONST_11  H4    C4   C2   C5    180.00   0.0  0
 U11  CONST_12  H3    C3   C6   C5    180.00   0.0  0
 U11  CONST_13  H6    C6   C5   C2    180.00   0.0  0
 U11  CONST_14  H2    C2   C5   C6    180.00   0.0  0
 U11  CONST_15  C33   N32  C25  C23   180.00   0.0  0
 U11  CONST_16  C33   N32  C25  O31     0.00   0.0  0
 U11  CONST_17  C43   N42  C36  C33   180.00   0.0  0
 U11  CONST_18  C43   N42  C36  O41     0.00   0.0  0
 U11  CONST_19  HN32  N32  C25  C23     0.00   0.0  0
 U11  CONST_20  HN42  N42  C36  C33     0.00   0.0  0
 U11  Var_01    C2    C5   C9   F29   146.18  30.0  2
 U11  Var_02    C47   C43  N42  C36  -174.57  30.0  3
 U11  Var_03    O60   C47  C43  N42    -0.93  30.0  3
 U11  Var_04    H621  C62  O61  C47  -179.97  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
 U11  chir_01  C11  C7   N24  C23  negativ
 U11  chir_02  C23  O27  C11  C25  negativ
 U11  chir_03  C33  N32  C37  C36  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
 U11  plan-1  C9    0.020
 U11  plan-1  C5    0.020
 U11  plan-1  C2    0.020
 U11  plan-1  C4    0.020
 U11  plan-1  C6    0.020
 U11  plan-1  C3    0.020
 U11  plan-1  C7    0.020
 U11  plan-1  C11   0.020
 U11  plan-1  H2    0.020
 U11  plan-1  H4    0.020
 U11  plan-1  H6    0.020
 U11  plan-1  H3    0.020
 U11  plan-2  C23   0.020
 U11  plan-2  C25   0.020
 U11  plan-2  O31   0.020
 U11  plan-2  N32   0.020
 U11  plan-2  C33   0.020
 U11  plan-2  HN32  0.020
 U11  plan-3  C33   0.020
 U11  plan-3  C36   0.020
 U11  plan-3  O41   0.020
 U11  plan-3  N42   0.020
 U11  plan-3  C43   0.020
 U11  plan-3  HN42  0.020
 U11  plan-4  C43   0.020
 U11  plan-4  C47   0.020
 U11  plan-4  O60   0.020
 U11  plan-4  O61   0.020

