# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 06:00:19 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: (2R)-2-tert-butyl-N~4~-(1-ethylpropyl)butanediamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)NC(=O)C[C@@H](C(N)=O)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
 RHS  RHS  (2R)-2-tert-butyl-N~4~-(1-ethylpropyl)butanediamide  ligand  43  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_RHS
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
 RHS  N'    N  NH2   0  -0.797  -1.5203   0.9148   3.7358
 RHS  C'    C  C     0   0.528  -1.0755  -0.0935   2.9697
 RHS  O'    O  O     0  -0.493  -1.3603  -1.2624   3.1975
 RHS  C2'   C  CH1   0  -0.323  -0.2119   0.3173   1.7872
 RHS  CT1   C  CT    0  -0.084   1.3077   0.1798   2.1075
 RHS  CT2   C  CH3   0  -0.656   2.1115   0.5743   0.8655
 RHS  CT3   C  CH3   0  -0.651   1.6814   1.1326   3.2468
 RHS  CT4   C  CH3   0  -0.642   1.7050  -1.2431   2.5087
 RHS  C1'   C  CH2   0  -0.603  -0.6542  -0.4549   0.5394
 RHS  C     C  C     0   0.563  -0.5699   0.3543  -0.7436
 RHS  O     O  O     0  -0.497  -0.8118   1.5538  -0.7705
 RHS  N     N  NH1   0  -0.628  -0.2721  -0.3665  -1.8370
 RHS  C3    C  CH1   0  -0.085  -0.2821   0.1266  -3.2021
 RHS  C4    C  CH2   0  -0.416   1.0475  -0.1756  -3.8919
 RHS  C5    C  CH3   0  -0.669   2.2437   0.5079  -3.2476
 RHS  C2    C  CH2   0  -0.410  -1.4619  -0.4585  -3.9795
 RHS  C1    C  CH3   0  -0.664  -2.8215  -0.0682  -3.4208
 RHS  HN'1  H  HNH2  0   0.405  -1.2692   1.8709   3.5544
 RHS  HN'2  H  HNH2  0   0.397  -2.0569   0.7265   4.5673
 RHS  H2'   H  HCH1  0   0.260  -0.3889   1.3797   1.5942
 RHS  HT21  H  HCH3  0   0.235   3.1798   0.5582   1.0900
 RHS  HT22  H  HCH3  0   0.228   1.9481  -0.1213   0.0403
 RHS  HT23  H  HCH3  0   0.228   1.8593   1.5770   0.5153
 RHS  HT31  H  HCH3  0   0.225   1.3853   2.1605   3.0239
 RHS  HT32  H  HCH3  0   0.229   1.2179   0.8486   4.1925
 RHS  HT33  H  HCH3  0   0.231   2.7618   1.1260   3.4022
 RHS  HT41  H  HCH3  0   0.225   1.4797  -1.9728   1.7289
 RHS  HT42  H  HCH3  0   0.224   2.7820  -1.2843   2.6834
 RHS  HT43  H  HCH3  0   0.230   1.2124  -1.5697   3.4231
 RHS  H1'1  H  HCH2  0   0.290  -1.7082  -0.7359   0.6297
 RHS  H1'2  H  HCH2  0   0.261  -0.1117  -1.3970   0.4416
 RHS  HN    H  HNH1  0   0.390  -0.1014  -1.3534  -1.7174
 RHS  H3    H  HCH1  0   0.237  -0.4045   1.2105  -3.1458
 RHS  H41   H  HCH2  0   0.227   0.9622   0.1403  -4.9348
 RHS  H42   H  HCH2  0   0.217   1.2032  -1.2594  -3.9178
 RHS  H51   H  HCH3  0   0.230   3.1594   0.2906  -3.7985
 RHS  H52   H  HCH3  0   0.218   2.1171   1.5920  -3.2312
 RHS  H53   H  HCH3  0   0.229   2.3927   0.1767  -2.2197
 RHS  H21   H  HCH2  0   0.225  -1.3820  -0.1223  -5.0167
 RHS  H22   H  HCH2  0   0.216  -1.3673  -1.5491  -4.0069
 RHS  H11   H  HCH3  0   0.231  -3.6253  -0.4748  -4.0351
 RHS  H12   H  HCH3  0   0.219  -2.9660  -0.4426  -2.4066
 RHS  H13   H  HCH3  0   0.219  -2.9405   1.0163  -3.3942

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
 RHS  N'   C'    single  1.342  0.020  1.342
 RHS  N'   HN'1  single  0.860  0.020  1.020
 RHS  N'   HN'2  single  0.860  0.020  1.020
 RHS  C'   O'    double  1.225  0.020  1.225
 RHS  C'   C2'   single  1.521  0.020  1.521
 RHS  C2'  CT1   single  1.559  0.020  1.559
 RHS  C2'  C1'   single  1.533  0.020  1.533
 RHS  C2'  H2'   single  0.970  0.020  1.090
 RHS  CT1  CT2   single  1.531  0.020  1.531
 RHS  CT1  CT3   single  1.531  0.020  1.531
 RHS  CT1  CT4   single  1.531  0.020  1.531
 RHS  CT2  HT21  single  0.970  0.020  1.090
 RHS  CT2  HT22  single  0.970  0.020  1.090
 RHS  CT2  HT23  single  0.970  0.020  1.090
 RHS  CT3  HT31  single  0.970  0.020  1.090
 RHS  CT3  HT32  single  0.970  0.020  1.090
 RHS  CT3  HT33  single  0.970  0.020  1.090
 RHS  CT4  HT41  single  0.970  0.020  1.090
 RHS  CT4  HT42  single  0.970  0.020  1.090
 RHS  CT4  HT43  single  0.970  0.020  1.090
 RHS  C1'  C     single  1.519  0.020  1.519
 RHS  C1'  H1'1  single  0.970  0.020  1.090
 RHS  C1'  H1'2  single  0.970  0.020  1.090
 RHS  C    O     double  1.224  0.020  1.224
 RHS  C    N     single  1.343  0.020  1.343
 RHS  N    C3    single  1.451  0.020  1.451
 RHS  N    HN    single  0.860  0.020  1.020
 RHS  C3   C4    single  1.528  0.020  1.528
 RHS  C3   C2    single  1.529  0.020  1.529
 RHS  C3   H3    single  0.970  0.020  1.090
 RHS  C4   C5    single  1.521  0.020  1.521
 RHS  C4   H41   single  0.970  0.020  1.090
 RHS  C4   H42   single  0.970  0.020  1.090
 RHS  C5   H51   single  0.970  0.020  1.090
 RHS  C5   H52   single  0.970  0.020  1.090
 RHS  C5   H53   single  0.970  0.020  1.090
 RHS  C2   C1    single  1.521  0.020  1.521
 RHS  C2   H21   single  0.970  0.020  1.090
 RHS  C2   H22   single  0.970  0.020  1.090
 RHS  C1   H11   single  0.970  0.020  1.090
 RHS  C1   H12   single  0.970  0.020  1.090
 RHS  C1   H13   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
 RHS  HN'2  N'   HN'1  117.38  3.000
 RHS  HN'2  N'   C'    120.48  3.000
 RHS  HN'1  N'   C'    121.93  3.000
 RHS  C2'   C'   O'    122.31  3.000
 RHS  C2'   C'   N'    115.41  3.000
 RHS  O'    C'   N'    122.27  3.000
 RHS  H2'   C2'  C1'   107.39  3.000
 RHS  H2'   C2'  CT1   106.23  3.000
 RHS  C1'   C2'  CT1   113.84  3.000
 RHS  H2'   C2'  C'    107.91  3.000
 RHS  C1'   C2'  C'    109.46  3.000
 RHS  CT1   C2'  C'    111.71  3.000
 RHS  CT4   CT1  CT3   108.67  3.000
 RHS  CT4   CT1  CT2   108.41  3.000
 RHS  CT3   CT1  CT2   108.36  3.000
 RHS  CT4   CT1  C2'   112.88  3.000
 RHS  CT3   CT1  C2'   109.62  3.000
 RHS  CT2   CT1  C2'   108.80  3.000
 RHS  HT23  CT2  HT22  107.95  3.000
 RHS  HT23  CT2  HT21  107.79  3.000
 RHS  HT22  CT2  HT21  107.01  3.000
 RHS  HT23  CT2  CT1   112.06  3.000
 RHS  HT22  CT2  CT1   111.75  3.000
 RHS  HT21  CT2  CT1   110.06  3.000
 RHS  HT33  CT3  HT32  107.19  3.000
 RHS  HT33  CT3  HT31  107.64  3.000
 RHS  HT32  CT3  HT31  107.86  3.000
 RHS  HT33  CT3  CT1   110.10  3.000
 RHS  HT32  CT3  CT1   112.29  3.000
 RHS  HT31  CT3  CT1   111.56  3.000
 RHS  HT43  CT4  HT42  107.49  3.000
 RHS  HT43  CT4  HT41  107.82  3.000
 RHS  HT42  CT4  HT41  107.02  3.000
 RHS  HT43  CT4  CT1   112.43  3.000
 RHS  HT42  CT4  CT1   109.45  3.000
 RHS  HT41  CT4  CT1   112.37  3.000
 RHS  H1'2  C1'  H1'1  105.33  3.000
 RHS  H1'2  C1'  C     110.88  3.000
 RHS  H1'1  C1'  C     105.06  3.000
 RHS  H1'2  C1'  C2'   111.37  3.000
 RHS  H1'1  C1'  C2'   109.88  3.000
 RHS  C     C1'  C2'   113.78  3.000
 RHS  N     C    O     123.50  3.000
 RHS  N     C    C1'   114.46  3.000
 RHS  O     C    C1'   121.98  3.000
 RHS  HN    N    C3    116.43  3.000
 RHS  HN    N    C     117.78  3.000
 RHS  C3    N    C     125.58  3.000
 RHS  H3    C3   C2    108.63  3.000
 RHS  H3    C3   C4    108.48  3.000
 RHS  C2    C3   C4    111.48  3.000
 RHS  H3    C3   N     106.83  3.000
 RHS  C2    C3   N     110.70  3.000
 RHS  C4    C3   N     110.57  3.000
 RHS  H42   C4   H41   105.94  3.000
 RHS  H42   C4   C5    110.05  3.000
 RHS  H41   C4   C5    109.61  3.000
 RHS  H42   C4   C3    109.27  3.000
 RHS  H41   C4   C3    107.80  3.000
 RHS  C5    C4   C3    113.85  3.000
 RHS  H53   C5   H52   107.66  3.000
 RHS  H53   C5   H51   107.52  3.000
 RHS  H52   C5   H51   107.64  3.000
 RHS  H53   C5   C4    111.74  3.000
 RHS  H52   C5   C4    111.19  3.000
 RHS  H51   C5   C4    110.91  3.000
 RHS  H22   C2   H21   106.03  3.000
 RHS  H22   C2   C1    109.99  3.000
 RHS  H21   C2   C1    109.57  3.000
 RHS  H22   C2   C3    109.10  3.000
 RHS  H21   C2   C3    107.96  3.000
 RHS  C1    C2   C3    113.87  3.000
 RHS  H13   C1   H12   107.70  3.000
 RHS  H13   C1   H11   107.69  3.000
 RHS  H12   C1   H11   107.35  3.000
 RHS  H13   C1   C2    111.19  3.000
 RHS  H12   C1   C2    111.84  3.000
 RHS  H11   C1   C2    110.88  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
 RHS  CONST_01  C3    N    C    C1'   180.00   0.0  0
 RHS  CONST_02  C3    N    C    O       0.00   0.0  0
 RHS  CONST_03  HN'1  N'   C'   O'    180.00   0.0  0
 RHS  CONST_04  HN'2  N'   C'   O'      0.00   0.0  0
 RHS  CONST_05  HN    N    C    C1'     0.00   0.0  0
 RHS  Var_01    O     C    C1'  C2'   -35.45  30.0  3
 RHS  Var_02    C4    C3   N    C     127.37  30.0  3
 RHS  Var_03    C5    C4   C3   N     -62.66  30.0  3
 RHS  Var_04    C1    C2   C3   N      62.48  30.0  3
 RHS  Var_05    HT21  CT2  CT1  C2'   175.74  30.0  3
 RHS  Var_06    HT31  CT3  CT1  C2'   -54.21  30.0  3
 RHS  Var_07    HT41  CT4  CT1  C2'    59.14  30.0  3
 RHS  Var_08    H51   C5   C4   C3   -177.87  30.0  3
 RHS  Var_09    H11   C1   C2   C3    177.55  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
 RHS  chir_01  C2'  C'  CT1  C1'  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
 RHS  plan-1  N'    0.020
 RHS  plan-1  C'    0.020
 RHS  plan-1  O'    0.020
 RHS  plan-1  C2'   0.020
 RHS  plan-1  HN'1  0.020
 RHS  plan-1  HN'2  0.020
 RHS  plan-2  C1'   0.020
 RHS  plan-2  C     0.020
 RHS  plan-2  O     0.020
 RHS  plan-2  N     0.020
 RHS  plan-2  C3    0.020
 RHS  plan-2  HN    0.020

