# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 03:09:37 2020
#   Inital geometry file: a 106 line input string
#   Ligand name: 2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(CO)[C@H](O)C(=O)NCCC(=O)NCCOC(=O)CF
#
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
 ENW  ENW  '2-({N-[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl fluoroacetate'  ligand  45  22  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ENW
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
 ENW  C2    C  C     0   0.522   5.5418   0.4909  -1.3054
 ENW  C3    C  CH2   0  -0.104   5.7371   1.9808  -1.1572
 ENW  F4    F  F     0  -0.360   6.3878   2.4660  -2.2675
 ENW  O4    O  O2    0  -0.455   4.9293   0.0063  -0.2404
 ENW  O5    O  O     0  -0.439   5.8959  -0.1526  -2.2553
 ENW  C6    C  CH2   0  -0.183   4.6515  -1.4001  -0.2039
 ENW  C7    C  CH2   0  -0.340   3.8946  -1.6833   1.0753
 ENW  N8    N  NH1   0  -0.632   2.6185  -1.0133   1.1577
 ENW  C9    C  C     0   0.570   1.5213  -1.4543   0.5213
 ENW  C10   C  CH2   0  -0.621   0.2882  -0.5907   0.6831
 ENW  O11   O  O     0  -0.499   1.5159  -2.4740  -0.1543
 ENW  H3    H  HCH2  0   0.258   4.7696   2.4767  -1.0538
 ENW  H3A   H  HCH2  0   0.258   6.3292   2.1939  -0.2649
 ENW  H6    H  HCH2  0   0.249   4.0654  -1.6893  -1.0773
 ENW  H6A   H  HCH2  0   0.254   5.5843  -1.9680  -0.2102
 ENW  H7    H  HCH2  0   0.263   3.7534  -2.7624   1.1473
 ENW  H7A   H  HCH2  0   0.270   4.4885  -1.3817   1.9377
 ENW  HN8   H  HNH1  0   0.407   2.5651  -0.1599   1.6883
 ENW  C71   C  CH2   0  -0.237  -0.9813  -1.4260   0.6482
 ENW  H10   H  HCH2  0   0.266   0.3422  -0.0131   1.6093
 ENW  H10A  H  HCH2  0   0.286   0.2755   0.1348  -0.1367
 ENW  N2    N  NH1   0  -0.636  -2.1408  -0.5720   0.7872
 ENW  C8    C  C     0   0.524  -3.3807  -1.0117   0.5357
 ENW  H101  H  HNH1  0   0.396  -2.0387   0.2944   1.2915
 ENW  C91   C  CH1   0  -0.028  -4.5174  -0.0216   0.8132
 ENW  O41   O  O     0  -0.496  -3.6126  -2.1369   0.1135
 ENW  O51   O  OH1   0  -0.667  -4.1190   0.9658   1.7389
 ENW  C101  C  CT    0  -0.195  -5.1412   0.5732  -0.4770
 ENW  C11   C  CH2   0  -0.108  -6.3614   1.3921  -0.0288
 ENW  C12   C  CH3   0  -0.671  -4.1369   1.4600  -1.2202
 ENW  C13   C  CH3   0  -0.644  -5.6128  -0.5381  -1.4184
 ENW  O6    O  OH1   0  -0.669  -6.9755   1.9835  -1.1491
 ENW  H11   H  HCH2  0   0.247  -1.0452  -1.9642  -0.2961
 ENW  H12   H  HCH2  0   0.241  -0.9590  -2.1756   1.4456
 ENW  H13   H  HCH1  0   0.259  -5.2956  -0.6134   1.3088
 ENW  H14   H  HOH1  0   0.455  -3.8551   1.7689   1.2777
 ENW  H15   H  HCH2  0   0.200  -7.0529   0.7174   0.4971
 ENW  H16   H  HCH2  0   0.199  -6.0598   2.1605   0.6934
 ENW  H17   H  HCH3  0   0.239  -3.2281   0.9121  -1.4729
 ENW  H18   H  HCH3  0   0.252  -4.5681   1.8182  -2.1538
 ENW  H19   H  HCH3  0   0.221  -3.8423   2.3509  -0.6589
 ENW  H20   H  HCH3  0   0.224  -6.2424  -1.2663  -0.9035
 ENW  H21   H  HCH3  0   0.234  -6.1983  -0.1074  -2.2297
 ENW  H22   H  HCH3  0   0.234  -4.7782  -1.0731  -1.8664
 ENW  H23   H  HOH1  0   0.456  -7.7290   2.4926  -0.8382

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
 ENW  C2    O4    single  1.321  0.020  1.321
 ENW  C2    C3    single  1.510  0.020  1.510
 ENW  C3    H3    single  0.970  0.020  1.090
 ENW  C3    H3A   single  0.970  0.020  1.090
 ENW  F4    C3    single  1.375  0.020  1.375
 ENW  O5    C2    double  1.201  0.020  1.201
 ENW  C6    O4    single  1.434  0.020  1.434
 ENW  C6    H6    single  0.970  0.020  1.090
 ENW  C6    H6A   single  0.970  0.020  1.090
 ENW  C7    C6    single  1.513  0.020  1.513
 ENW  C7    H7    single  0.970  0.020  1.090
 ENW  C7    H7A   single  0.970  0.020  1.090
 ENW  N8    C7    single  1.444  0.020  1.444
 ENW  N8    HN8   single  0.860  0.020  1.020
 ENW  C9    N8    single  1.343  0.020  1.343
 ENW  C9    C10   single  1.514  0.020  1.514
 ENW  C10   C71   single  1.520  0.020  1.520
 ENW  C10   H10   single  0.970  0.020  1.090
 ENW  C10   H10A  single  0.970  0.020  1.090
 ENW  O11   C9    double  1.223  0.020  1.223
 ENW  C71   N2    single  1.447  0.020  1.447
 ENW  N2    C8    single  1.339  0.020  1.339
 ENW  N2    H101  single  0.860  0.020  1.020
 ENW  C8    C91   single  1.533  0.020  1.533
 ENW  C8    O41   double  1.224  0.020  1.224
 ENW  C91   O51   single  1.411  0.020  1.411
 ENW  C91   C101  single  1.552  0.020  1.552
 ENW  C101  C11   single  1.536  0.020  1.536
 ENW  C101  C12   single  1.532  0.020  1.532
 ENW  C101  C13   single  1.531  0.020  1.531
 ENW  C11   O6    single  1.408  0.020  1.408
 ENW  C71   H11   single  0.970  0.020  1.090
 ENW  C71   H12   single  0.970  0.020  1.090
 ENW  C91   H13   single  0.970  0.020  1.090
 ENW  O51   H14   single  0.850  0.020  0.980
 ENW  C11   H15   single  0.970  0.020  1.090
 ENW  C11   H16   single  0.970  0.020  1.090
 ENW  C12   H17   single  0.970  0.020  1.090
 ENW  C12   H18   single  0.970  0.020  1.090
 ENW  C12   H19   single  0.970  0.020  1.090
 ENW  C13   H20   single  0.970  0.020  1.090
 ENW  C13   H21   single  0.970  0.020  1.090
 ENW  C13   H22   single  0.970  0.020  1.090
 ENW  O6    H23   single  0.850  0.020  0.980

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
 ENW  O5    C2    O4    125.31  3.000
 ENW  O5    C2    C3    124.63  3.000
 ENW  O4    C2    C3    110.06  3.000
 ENW  H3A   C3    H3    108.32  3.000
 ENW  H3A   C3    F4    109.53  3.000
 ENW  H3    C3    F4    109.59  3.000
 ENW  F4    C3    C2    109.28  3.000
 ENW  H3A   C3    C2    110.06  3.000
 ENW  H3    C3    C2    110.05  3.000
 ENW  C6    O4    C2    118.05  3.000
 ENW  H6A   C6    H6    108.45  3.000
 ENW  H6A   C6    C7    109.56  3.000
 ENW  H6    C6    C7    111.01  3.000
 ENW  C7    C6    O4    107.58  3.000
 ENW  H6A   C6    O4    110.15  3.000
 ENW  H6    C6    O4    110.10  3.000
 ENW  H7A   C7    H7    106.99  3.000
 ENW  H7A   C7    N8    107.95  3.000
 ENW  H7    C7    N8    109.93  3.000
 ENW  N8    C7    C6    113.80  3.000
 ENW  H7A   C7    C6    110.16  3.000
 ENW  H7    C7    C6    107.81  3.000
 ENW  HN8   N8    C9    119.01  3.000
 ENW  C9    N8    C7    122.87  3.000
 ENW  HN8   N8    C7    118.07  3.000
 ENW  O11   C9    C10   122.06  3.000
 ENW  O11   C9    N8    122.62  3.000
 ENW  C10   C9    N8    115.31  3.000
 ENW  H10A  C10   H10   106.56  3.000
 ENW  H10A  C10   C71   109.71  3.000
 ENW  H10   C10   C71   110.56  3.000
 ENW  H10A  C10   C9    107.90  3.000
 ENW  H10   C10   C9    110.59  3.000
 ENW  C71   C10   C9    111.37  3.000
 ENW  H12   C71   H11   107.13  3.000
 ENW  H12   C71   N2    110.52  3.000
 ENW  H11   C71   N2    109.16  3.000
 ENW  H12   C71   C10   110.04  3.000
 ENW  H11   C71   C10   109.91  3.000
 ENW  N2    C71   C10   110.04  3.000
 ENW  H101  N2    C8    118.03  3.000
 ENW  H101  N2    C71   118.33  3.000
 ENW  C8    N2    C71   122.01  3.000
 ENW  O41   C8    C91   121.05  3.000
 ENW  O41   C8    N2    122.82  3.000
 ENW  C91   C8    N2    116.13  3.000
 ENW  H13   C91   C101  107.30  3.000
 ENW  H13   C91   O51   106.36  3.000
 ENW  C101  C91   O51   113.01  3.000
 ENW  H13   C91   C8    105.05  3.000
 ENW  C101  C91   C8    113.28  3.000
 ENW  O51   C91   C8    111.19  3.000
 ENW  H14   O51   C91   110.29  3.000
 ENW  C13   C101  C12   108.89  3.000
 ENW  C13   C101  C11   108.77  3.000
 ENW  C12   C101  C11   110.70  3.000
 ENW  C13   C101  C91   110.91  3.000
 ENW  C12   C101  C91   111.20  3.000
 ENW  C11   C101  C91   106.32  3.000
 ENW  H16   C11   H15   106.72  3.000
 ENW  H16   C11   O6    110.47  3.000
 ENW  H15   C11   O6    111.34  3.000
 ENW  H16   C11   C101  110.31  3.000
 ENW  H15   C11   C101  108.16  3.000
 ENW  O6    C11   C101  109.77  3.000
 ENW  H19   C12   H18   106.19  3.000
 ENW  H19   C12   H17   107.67  3.000
 ENW  H18   C12   H17   107.25  3.000
 ENW  H19   C12   C101  113.53  3.000
 ENW  H18   C12   C101  110.29  3.000
 ENW  H17   C12   C101  111.57  3.000
 ENW  H22   C13   H21   107.46  3.000
 ENW  H22   C13   H20   107.98  3.000
 ENW  H21   C13   H20   107.76  3.000
 ENW  H22   C13   C101  111.96  3.000
 ENW  H21   C13   C101  109.66  3.000
 ENW  H20   C13   C101  111.83  3.000
 ENW  H23   O6    C11   107.88  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
 ENW  CONST_01  C10  C9   N8    C7     180.00   0.0  0
 ENW  CONST_02  O11  C9   N8    C7       0.00   0.0  0
 ENW  CONST_03  C91  C8   N2    C71    180.00   0.0  0
 ENW  CONST_04  O41  C8   N2    C71      0.00   0.0  0
 ENW  CONST_05  HN8  N8   C9    C10      0.00   0.0  0
 ENW  CONST_06  C91  C8   N2    H101     0.00   0.0  0
 ENW  Var_01    C7   C6   O4    C2    -177.31  30.0  1
 ENW  Var_02    O4   C2   C3    F4     179.38  30.0  1
 ENW  Var_03    N8   C7   C6    O4      62.38  30.0  1
 ENW  Var_04    C9   N8   C7    C6      78.78  30.0  1
 ENW  Var_05    C71  C10  C9    N8    -148.51  30.0  3
 ENW  Var_06    N2   C71  C10   C9    -179.25  30.0  3
 ENW  Var_07    C8   N2   C71   C10    166.99  30.0  3
 ENW  Var_08    O6   C11  C101  C91    179.19  30.0  3
 ENW  Var_09    H17  C12  C101  C91     57.34  30.0  3
 ENW  Var_10    H20  C13  C101  C91     50.74  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
 ENW  chir_01  C91  C8  O51  C101  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
 ENW  plan-1  C7    0.020
 ENW  plan-1  N8    0.020
 ENW  plan-1  C9    0.020
 ENW  plan-1  C10   0.020
 ENW  plan-1  O11   0.020
 ENW  plan-1  HN8   0.020
 ENW  plan-2  C71   0.020
 ENW  plan-2  N2    0.020
 ENW  plan-2  C8    0.020
 ENW  plan-2  H101  0.020
 ENW  plan-2  C91   0.020
 ENW  plan-2  O41   0.020
 ENW  plan-3  C2    0.020
 ENW  plan-3  C3    0.020
 ENW  plan-3  O4    0.020
 ENW  plan-3  O5    0.020

