# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:12:18 2020
#   Inital geometry file: a 126 line input string
#   Ligand name: (2S,3R)-N~4~-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H]([C@H](O)C(=O)NO)C(=O)N[C@H](C(=O)N(C)C)C(C)(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
 2BB  2BB  (2S,3R)-N~4~-[(2S)-1-(dimethylamino)-3,3-dimethyl-1-oxobutan-2-yl]-N~1~,2-dihydroxy-3-(2-methylpropyl)butanediamide  ligand  55  24  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2BB
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
 2BB  C1    C  CH3   0  -0.652  -1.6209   3.9163   0.1130
 2BB  N1    N  NH1   0  -0.373  -4.7841   0.0145   0.0397
 2BB  O1    O  OH1   0  -0.651  -2.1741  -2.1662   0.2668
 2BB  C2    C  CH1   0  -0.236  -1.4698   2.4784   0.6050
 2BB  N2    N  NH1   0  -0.635   0.9735  -0.3147  -0.4412
 2BB  C3    C  CH3   0  -0.679  -2.4184   2.2317   1.7732
 2BB  N3    N  NT    0  -0.444   4.1661   1.1234   0.1547
 2BB  O3    O  OH1   0  -0.538  -5.9263   0.3463  -0.6191
 2BB  C4    C  CH2   0  -0.416  -1.6751   1.5347  -0.5850
 2BB  C5    C  CH1   0  -0.448  -1.4080   0.0245  -0.4167
 2BB  O5    O  O     0  -0.503   3.0401   0.8232  -1.7689
 2BB  C6    C  CH1   0  -0.058  -2.5251  -0.8069   0.2238
 2BB  C7    C  C     0   0.497  -3.8100  -0.6568  -0.5869
 2BB  C8    C  C     0   0.608  -0.1129  -0.2194   0.3440
 2BB  C9    C  CH1   0  -0.181   2.3156  -0.5317   0.0417
 2BB  C10   C  C     0   0.574   3.2082   0.5392  -0.5868
 2BB  C11   C  CH3   0  -0.527   5.1022   2.0283  -0.4873
 2BB  C12   C  CH3   0  -0.539   4.3585   0.9810   1.5841
 2BB  C13   C  CT    0  -0.086   2.8116  -1.9777  -0.2670
 2BB  C14   C  CH3   0  -0.652   2.7203  -2.3142  -1.7560
 2BB  C15   C  CH3   0  -0.656   4.2583  -2.1445   0.1993
 2BB  C16   C  CH3   0  -0.645   1.9297  -2.9530   0.5169
 2BB  H1    H  HCH3  0   0.229  -1.4265   4.6292   0.9158
 2BB  H1A   H  HCH3  0   0.226  -0.9290   4.1378  -0.7013
 2BB  H1B   H  HCH3  0   0.216  -2.6348   4.0990  -0.2520
 2BB  HN1   H  HNH1  0   0.422  -4.6478   0.4770   0.9279
 2BB  HO1   H  HOH1  0   0.447  -2.1374  -2.4990  -0.6380
 2BB  H2    H  HCH1  0   0.225  -0.4440   2.3617   0.9691
 2BB  HN2   H  HNH1  0   0.397   0.8611  -0.2002  -1.4363
 2BB  H3    H  HCH3  0   0.238  -2.2696   1.2547   2.2290
 2BB  H3A   H  HCH3  0   0.238  -2.2648   2.9769   2.5554
 2BB  H3B   H  HCH3  0   0.207  -3.4608   2.3145   1.4546
 2BB  HO3   H  HOH1  0   0.482  -6.5738  -0.3371  -0.3998
 2BB  H4    H  HCH2  0   0.237  -2.6886   1.6749  -0.9757
 2BB  H4A   H  HCH2  0   0.247  -1.0180   1.8766  -1.3892
 2BB  H5    H  HCH1  0   0.269  -1.2900  -0.3645  -1.4349
 2BB  H6    H  HCH1  0   0.264  -2.6856  -0.5012   1.2587
 2BB  H9    H  HCH1  0   0.270   2.2735  -0.4361   1.1248
 2BB  H11   H  HCH3  0   0.243   4.7846   3.0683  -0.3846
 2BB  H11A  H  HCH3  0   0.247   6.0781   1.9228  -0.0150
 2BB  H11B  H  HCH3  0   0.255   5.2043   1.7968  -1.5429
 2BB  H12   H  HCH3  0   0.247   5.1841   0.3046   1.8121
 2BB  H12A  H  HCH3  0   0.263   4.5924   1.9576   2.0073
 2BB  H12B  H  HCH3  0   0.258   3.4684   0.6217   2.0890
 2BB  H14   H  HCH3  0   0.235   3.3759  -1.6937  -2.3649
 2BB  H14A  H  HCH3  0   0.230   3.0118  -3.3543  -1.9106
 2BB  H14B  H  HCH3  0   0.222   1.7025  -2.2075  -2.1349
 2BB  H15   H  HCH3  0   0.230   4.3710  -1.9157   1.2607
 2BB  H15A  H  HCH3  0   0.239   4.5783  -3.1781   0.0547
 2BB  H15B  H  HCH3  0   0.234   4.9522  -1.5123  -0.3577
 2BB  H16   H  HCH3  0   0.232   0.8794  -2.8771   0.2332
 2BB  H16A  H  HCH3  0   0.231   2.2470  -3.9794   0.3240
 2BB  H16B  H  HCH3  0   0.226   2.0002  -2.7795   1.5924
 2BB  O4    O  O     0  -0.493  -0.0749  -0.2954   1.5627
 2BB  O2    O  O     0  -0.470  -3.9161  -1.1449  -1.6989

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
 2BB  C1   C2    single  1.527  0.020  1.527
 2BB  N1   O3    single  1.360  0.020  1.360
 2BB  N1   C7    single  1.339  0.020  1.339
 2BB  O1   C6    single  1.405  0.020  1.405
 2BB  C2   C3    single  1.525  0.020  1.525
 2BB  C2   C4    single  1.533  0.020  1.533
 2BB  N2   C8    single  1.344  0.020  1.344
 2BB  N2   C9    single  1.443  0.020  1.443
 2BB  O2   C7    double  1.219  0.020  1.219
 2BB  N3   C10   single  1.345  0.020  1.345
 2BB  N3   C11   single  1.452  0.020  1.452
 2BB  N3   C12   single  1.449  0.020  1.449
 2BB  C4   C5    single  1.543  0.020  1.543
 2BB  O4   C8    double  1.222  0.020  1.222
 2BB  C5   C6    single  1.533  0.020  1.533
 2BB  C5   C8    single  1.522  0.020  1.522
 2BB  O5   C10   double  1.227  0.020  1.227
 2BB  C6   C7    single  1.527  0.020  1.527
 2BB  C9   C10   single  1.529  0.020  1.529
 2BB  C9   C13   single  1.560  0.020  1.560
 2BB  C13  C14   single  1.529  0.020  1.529
 2BB  C13  C15   single  1.529  0.020  1.529
 2BB  C13  C16   single  1.531  0.020  1.531
 2BB  C1   H1    single  0.970  0.020  1.090
 2BB  C1   H1A   single  0.970  0.020  1.090
 2BB  C1   H1B   single  0.970  0.020  1.090
 2BB  N1   HN1   single  0.860  0.020  1.020
 2BB  O1   HO1   single  0.850  0.020  0.980
 2BB  C2   H2    single  0.970  0.020  1.090
 2BB  N2   HN2   single  0.860  0.020  1.020
 2BB  C3   H3    single  0.970  0.020  1.090
 2BB  C3   H3A   single  0.970  0.020  1.090
 2BB  C3   H3B   single  0.970  0.020  1.090
 2BB  O3   HO3   single  0.850  0.020  0.980
 2BB  C4   H4    single  0.970  0.020  1.090
 2BB  C4   H4A   single  0.970  0.020  1.090
 2BB  C5   H5    single  0.970  0.020  1.090
 2BB  C6   H6    single  0.970  0.020  1.090
 2BB  C9   H9    single  0.970  0.020  1.090
 2BB  C11  H11   single  0.970  0.020  1.090
 2BB  C11  H11A  single  0.970  0.020  1.090
 2BB  C11  H11B  single  0.970  0.020  1.090
 2BB  C12  H12   single  0.970  0.020  1.090
 2BB  C12  H12A  single  0.970  0.020  1.090
 2BB  C12  H12B  single  0.970  0.020  1.090
 2BB  C14  H14   single  0.970  0.020  1.090
 2BB  C14  H14A  single  0.970  0.020  1.090
 2BB  C14  H14B  single  0.970  0.020  1.090
 2BB  C15  H15   single  0.970  0.020  1.090
 2BB  C15  H15A  single  0.970  0.020  1.090
 2BB  C15  H15B  single  0.970  0.020  1.090
 2BB  C16  H16   single  0.970  0.020  1.090
 2BB  C16  H16A  single  0.970  0.020  1.090
 2BB  C16  H16B  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
 2BB  H1B   C1   H1A   107.76  3.000
 2BB  H1B   C1   H1    107.57  3.000
 2BB  H1A   C1   H1    107.66  3.000
 2BB  H1B   C1   C2    110.90  3.000
 2BB  H1A   C1   C2    111.64  3.000
 2BB  H1    C1   C2    111.13  3.000
 2BB  HN1   N1   C7    122.87  3.000
 2BB  HN1   N1   O3    115.30  3.000
 2BB  C7    N1   O3    120.45  3.000
 2BB  HO1   O1   C6    108.34  3.000
 2BB  H2    C2   C4    108.55  3.000
 2BB  H2    C2   C3    108.11  3.000
 2BB  C4    C2   C3    114.32  3.000
 2BB  H2    C2   C1    107.47  3.000
 2BB  C4    C2   C1    108.44  3.000
 2BB  C3    C2   C1    109.73  3.000
 2BB  HN2   N2   C9    116.82  3.000
 2BB  HN2   N2   C8    118.60  3.000
 2BB  C9    N2   C8    124.55  3.000
 2BB  H3B   C3   H3A   106.94  3.000
 2BB  H3B   C3   H3    108.69  3.000
 2BB  H3A   C3   H3    107.07  3.000
 2BB  H3B   C3   C2    110.96  3.000
 2BB  H3A   C3   C2    110.55  3.000
 2BB  H3    C3   C2    112.40  3.000
 2BB  C12   N3   C11   114.32  3.000
 2BB  C12   N3   C10   126.56  3.000
 2BB  C11   N3   C10   119.09  3.000
 2BB  HO3   O3   N1    106.28  3.000
 2BB  H4A   C4   H4    104.69  3.000
 2BB  H4A   C4   C5    106.40  3.000
 2BB  H4    C4   C5    108.93  3.000
 2BB  H4A   C4   C2    107.34  3.000
 2BB  H4    C4   C2    108.79  3.000
 2BB  C5    C4   C2    119.66  3.000
 2BB  H5    C5   C8    108.41  3.000
 2BB  H5    C5   C6    105.90  3.000
 2BB  C8    C5   C6    108.93  3.000
 2BB  H5    C5   C4    105.35  3.000
 2BB  C8    C5   C4    111.02  3.000
 2BB  C6    C5   C4    116.77  3.000
 2BB  H6    C6   C7    110.63  3.000
 2BB  H6    C6   C5    110.58  3.000
 2BB  C7    C6   C5    109.77  3.000
 2BB  H6    C6   O1    106.19  3.000
 2BB  C7    C6   O1    108.77  3.000
 2BB  C5    C6   O1    110.83  3.000
 2BB  C6    C7   O2    121.22  3.000
 2BB  C6    C7   N1    114.41  3.000
 2BB  O2    C7   N1    124.36  3.000
 2BB  C5    C8   O4    122.36  3.000
 2BB  C5    C8   N2    114.03  3.000
 2BB  O4    C8   N2    123.60  3.000
 2BB  H9    C9   C13   106.90  3.000
 2BB  H9    C9   C10   111.73  3.000
 2BB  C13   C9   C10   112.48  3.000
 2BB  H9    C9   N2    106.50  3.000
 2BB  C13   C9   N2    111.66  3.000
 2BB  C10   C9   N2    107.47  3.000
 2BB  C9    C10  O5    118.55  3.000
 2BB  C9    C10  N3    119.56  3.000
 2BB  O5    C10  N3    121.88  3.000
 2BB  H11B  C11  H11A  108.47  3.000
 2BB  H11B  C11  H11   108.78  3.000
 2BB  H11A  C11  H11   108.18  3.000
 2BB  H11B  C11  N3    110.96  3.000
 2BB  H11A  C11  N3    109.00  3.000
 2BB  H11   C11  N3    111.37  3.000
 2BB  H12B  C12  H12A  106.99  3.000
 2BB  H12B  C12  H12   108.56  3.000
 2BB  H12A  C12  H12   108.17  3.000
 2BB  H12B  C12  N3    112.50  3.000
 2BB  H12A  C12  N3    108.87  3.000
 2BB  H12   C12  N3    111.55  3.000
 2BB  C16   C13  C15   108.63  3.000
 2BB  C16   C13  C14   108.91  3.000
 2BB  C15   C13  C14   109.23  3.000
 2BB  C16   C13  C9    107.83  3.000
 2BB  C15   C13  C9    109.98  3.000
 2BB  C14   C13  C9    112.19  3.000
 2BB  H14B  C14  H14A  107.04  3.000
 2BB  H14B  C14  H14   108.16  3.000
 2BB  H14A  C14  H14   107.65  3.000
 2BB  H14B  C14  C13   111.85  3.000
 2BB  H14A  C14  C13   109.38  3.000
 2BB  H14   C14  C13   112.53  3.000
 2BB  H15B  C15  H15A  107.13  3.000
 2BB  H15B  C15  H15   108.01  3.000
 2BB  H15A  C15  H15   107.28  3.000
 2BB  H15B  C15  C13   112.50  3.000
 2BB  H15A  C15  C13   109.89  3.000
 2BB  H15   C15  C13   111.79  3.000
 2BB  H16B  C16  H16A  107.74  3.000
 2BB  H16B  C16  H16   107.90  3.000
 2BB  H16A  C16  H16   107.42  3.000
 2BB  H16B  C16  C13   111.47  3.000
 2BB  H16A  C16  C13   109.95  3.000
 2BB  H16   C16  C13   112.16  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
 2BB  CONST_01  O3   N1   C7   O2      0.00   0.0  0
 2BB  CONST_02  C6   C7   N1   O3    180.00   0.0  0
 2BB  CONST_03  C9   N2   C8   O4      0.00   0.0  0
 2BB  CONST_04  C9   N2   C8   C5    180.00   0.0  0
 2BB  CONST_05  C11  N3   C10  O5      0.00   0.0  0
 2BB  CONST_06  C12  N3   C10  O5    180.00   0.0  0
 2BB  CONST_07  C11  N3   C10  C9    180.00   0.0  0
 2BB  CONST_08  C12  N3   C10  C9      0.00   0.0  0
 2BB  CONST_09  HN1  N1   C7   O2    180.00   0.0  0
 2BB  CONST_10  HN2  N2   C8   O4    180.00   0.0  0
 2BB  Var_01    C5   C4   C2   C1    172.51  30.0  3
 2BB  Var_02    H3   C3   C2   C1   -173.70  30.0  3
 2BB  Var_03    H1   C1   C2   C3     57.74  30.0  3
 2BB  Var_04    H14  C14  C13  C9     64.29  30.0  3
 2BB  Var_05    H15  C15  C13  C9     56.57  30.0  3
 2BB  Var_06    H16  C16  C13  C9     60.45  30.0  3
 2BB  Var_07    H11  C11  N3   C10    95.72  30.0  3
 2BB  Var_08    H12  C12  N3   C10   102.84  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
 2BB  chir_01  C5  C4  C6   C8   positiv
 2BB  chir_02  C6  O1  C5   C7   negativ
 2BB  chir_03  C9  N2  C10  C13  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
 2BB  plan-1  N1   0.020
 2BB  plan-1  O3   0.020
 2BB  plan-1  C6   0.020
 2BB  plan-1  C7   0.020
 2BB  plan-1  HN1  0.020
 2BB  plan-1  O2   0.020
 2BB  plan-2  N2   0.020
 2BB  plan-2  C5   0.020
 2BB  plan-2  C8   0.020
 2BB  plan-2  C9   0.020
 2BB  plan-2  HN2  0.020
 2BB  plan-2  O4   0.020
 2BB  plan-3  N3   0.020
 2BB  plan-3  O5   0.020
 2BB  plan-3  C9   0.020
 2BB  plan-3  C10  0.020
 2BB  plan-3  C11  0.020
 2BB  plan-3  C12  0.020

