# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 22:55:58 2022
#   Inital geometry file: a 129 line input string
#   Ligand name: (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N(CC[C@](C(N)=O)(c1ccccc1)c2ccccn2)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
 DP0  DP0  (2S)-4-(dipropan-2-ylamino)-2-phenyl-2-(pyridin-2-yl)butanamide  ligand  54  25  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DP0
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
 DP0  C1    C  CT    0  -0.351   0.9377  -0.0472   0.4762
 DP0  O1    O  O     0  -0.470   1.6342   0.6793   2.6814
 DP0  C2    C  CH2   0  -0.440  -0.3484  -0.6864  -0.0984
 DP0  N2    N  NT    0  -0.430  -2.8060  -0.4407  -0.3739
 DP0  C3    C  CH2   0  -0.273  -1.6430  -0.0523   0.4035
 DP0  N3    N  N     0  -0.408   2.0110  -2.0120  -0.5319
 DP0  C4    C  CH1   0  -0.094  -3.1896  -1.8576  -0.2922
 DP0  N4    N  NH2   0  -0.801   0.5523  -1.2802   2.5517
 DP0  C5    C  CH1   0  -0.059  -3.9847   0.4318  -0.2494
 DP0  C6    C  CR6   0   0.166   0.9979   1.3962  -0.0118
 DP0  C7    C  CR6   0   0.250   2.1829  -0.8180   0.0123
 DP0  C8    C  C     0   0.558   1.0503  -0.1583   2.0137
 DP0  C9    C  CH3   0  -0.645  -2.5584  -2.7017  -1.3980
 DP0  C10   C  CH3   0  -0.675  -3.0057  -2.4954   1.0857
 DP0  C11   C  CH3   0  -0.710  -3.6692   1.8816   0.1020
 DP0  C12   C  CH3   0  -0.647  -4.7648   0.4148  -1.5641
 DP0  C13   C  CR16  0  -0.293   0.4866   2.4691   0.7171
 DP0  C14   C  CR16  0  -0.288   1.4538   1.6469  -1.3063
 DP0  C15   C  CR16  0  -0.285   3.4525  -0.2748   0.2135
 DP0  C16   C  CR16  0  -0.248   0.4570   3.7490   0.1778
 DP0  C17   C  CR16  0  -0.245   1.4284   2.9242  -1.8469
 DP0  C18   C  CR16  0  -0.159   4.5606  -1.0044  -0.1764
 DP0  C19   C  CR16  0  -0.268   0.9341   3.9860  -1.1027
 DP0  C20   C  CR16  0  -0.077   3.0789  -2.7095  -0.9074
 DP0  C21   C  CR16  0  -0.325   4.3759  -2.2538  -0.7537
 DP0  H2    H  HCH2  0   0.250  -0.3088  -0.5817  -1.1848
 DP0  H2A   H  HCH2  0   0.236  -0.3351  -1.7597   0.0813
 DP0  H3    H  HCH2  0   0.192  -1.7539  -0.2407   1.4827
 DP0  H3A   H  HCH2  0   0.264  -1.5326   1.0230   0.2981
 DP0  H4    H  HCH1  0   0.229  -4.2650  -1.8928  -0.4817
 DP0  HN4   H  HNH2  0   0.410   0.1388  -2.0130   2.0037
 DP0  HN4A  H  HNH2  0   0.405   0.6979  -1.4696   3.5304
 DP0  H5    H  HCH1  0   0.194  -4.6494   0.0564   0.5461
 DP0  H9    H  HCH3  0   0.221  -1.4760  -2.7879  -1.3073
 DP0  H9A   H  HCH3  0   0.215  -2.9674  -3.7137  -1.3801
 DP0  H9B   H  HCH3  0   0.224  -2.7784  -2.2710  -2.3755
 DP0  H10   H  HCH3  0   0.233  -3.4643  -1.8935   1.8718
 DP0  H10A  H  HCH3  0   0.237  -3.4809  -3.4768   1.1032
 DP0  H10B  H  HCH3  0   0.206  -1.9573  -2.6442   1.3489
 DP0  H11   H  HCH3  0   0.242  -4.5944   2.4580   0.0731
 DP0  H11A  H  HCH3  0   0.237  -3.2503   2.0014   1.1009
 DP0  H11B  H  HCH3  0   0.222  -2.9810   2.3358  -0.6143
 DP0  H12   H  HCH3  0   0.228  -5.0148  -0.5942  -1.8931
 DP0  H12A  H  HCH3  0   0.216  -5.7019   0.9651  -1.4643
 DP0  H12B  H  HCH3  0   0.214  -4.1771   0.8841  -2.3555
 DP0  H13   H  HCR6  0   0.252   0.0954   2.3234   1.7134
 DP0  H14   H  HCR6  0   0.253   1.8348   0.8354  -1.9148
 DP0  H15   H  HCR6  0   0.273   3.5697   0.7023   0.6616
 DP0  H16   H  HCR6  0   0.252   0.0564   4.5642   0.7668
 DP0  H17   H  HCR6  0   0.254   1.7945   3.0875  -2.8524
 DP0  H18   H  HCR6  0   0.274   5.5552  -0.6039  -0.0318
 DP0  H19   H  HCR6  0   0.253   0.9161   4.9853  -1.5181
 DP0  H20   H  HCR6  0   0.263   2.8860  -3.6793  -1.3523
 DP0  H21   H  HCR6  0   0.271   5.2131  -2.8584  -1.0743

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
 DP0  C1   C2    single    1.547  0.020  1.547
 DP0  C1   C6    single    1.525  0.020  1.525
 DP0  C1   C7    single    1.536  0.020  1.536
 DP0  C1   C8    single    1.546  0.020  1.546
 DP0  O1   C8    double    1.220  0.020  1.220
 DP0  C2   C3    single    1.526  0.020  1.526
 DP0  N2   C3    single    1.452  0.020  1.452
 DP0  N2   C4    single    1.470  0.020  1.470
 DP0  N2   C5    single    1.472  0.020  1.472
 DP0  N3   C7    aromatic  1.323  0.020  1.323
 DP0  N3   C20   aromatic  1.330  0.020  1.330
 DP0  C4   C9    single    1.528  0.020  1.528
 DP0  C4   C10   single    1.529  0.020  1.529
 DP0  N4   C8    single    1.340  0.020  1.340
 DP0  C5   C11   single    1.525  0.020  1.525
 DP0  C5   C12   single    1.529  0.020  1.529
 DP0  C6   C13   aromatic  1.394  0.020  1.394
 DP0  C6   C14   aromatic  1.395  0.020  1.395
 DP0  C7   C15   aromatic  1.395  0.020  1.395
 DP0  C13  C16   aromatic  1.389  0.020  1.389
 DP0  C14  C17   aromatic  1.387  0.020  1.387
 DP0  C15  C18   aromatic  1.383  0.020  1.383
 DP0  C16  C19   aromatic  1.387  0.020  1.387
 DP0  C17  C19   aromatic  1.388  0.020  1.388
 DP0  C18  C21   aromatic  1.389  0.020  1.389
 DP0  C20  C21   aromatic  1.383  0.020  1.383
 DP0  C2   H2    single    0.970  0.020  1.090
 DP0  C2   H2A   single    0.970  0.020  1.090
 DP0  C3   H3    single    0.970  0.020  1.090
 DP0  C3   H3A   single    0.970  0.020  1.090
 DP0  C4   H4    single    0.970  0.020  1.090
 DP0  N4   HN4   single    0.860  0.020  1.020
 DP0  N4   HN4A  single    0.860  0.020  1.020
 DP0  C5   H5    single    0.970  0.020  1.090
 DP0  C9   H9    single    0.970  0.020  1.090
 DP0  C9   H9A   single    0.970  0.020  1.090
 DP0  C9   H9B   single    0.970  0.020  1.090
 DP0  C10  H10   single    0.970  0.020  1.090
 DP0  C10  H10A  single    0.970  0.020  1.090
 DP0  C10  H10B  single    0.970  0.020  1.090
 DP0  C11  H11   single    0.970  0.020  1.090
 DP0  C11  H11A  single    0.970  0.020  1.090
 DP0  C11  H11B  single    0.970  0.020  1.090
 DP0  C12  H12   single    0.970  0.020  1.090
 DP0  C12  H12A  single    0.970  0.020  1.090
 DP0  C12  H12B  single    0.970  0.020  1.090
 DP0  C13  H13   single    0.930  0.020  1.080
 DP0  C14  H14   single    0.930  0.020  1.080
 DP0  C15  H15   single    0.930  0.020  1.080
 DP0  C16  H16   single    0.930  0.020  1.080
 DP0  C17  H17   single    0.930  0.020  1.080
 DP0  C18  H18   single    0.930  0.020  1.080
 DP0  C19  H19   single    0.930  0.020  1.080
 DP0  C20  H20   single    0.930  0.020  1.080
 DP0  C21  H21   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
 DP0  C8    C1   C7    101.84  3.000
 DP0  C8    C1   C6    112.56  3.000
 DP0  C7    C1   C6    110.26  3.000
 DP0  C8    C1   C2    113.60  3.000
 DP0  C7    C1   C2    110.76  3.000
 DP0  C6    C1   C2    107.76  3.000
 DP0  H2A   C2   H2    104.97  3.000
 DP0  H2A   C2   C3    111.45  3.000
 DP0  H2    C2   C3    108.54  3.000
 DP0  H2A   C2   C1    109.63  3.000
 DP0  H2    C2   C1    107.45  3.000
 DP0  C3    C2   C1    114.29  3.000
 DP0  C5    N2   C4    110.96  3.000
 DP0  C5    N2   C3    115.96  3.000
 DP0  C4    N2   C3    115.92  3.000
 DP0  H3A   C3   H3    105.94  3.000
 DP0  H3A   C3   N2    107.12  3.000
 DP0  H3    C3   N2    113.48  3.000
 DP0  H3A   C3   C2    107.05  3.000
 DP0  H3    C3   C2    109.67  3.000
 DP0  N2    C3   C2    113.09  3.000
 DP0  C20   N3   C7    119.02  3.000
 DP0  H4    C4   C10   105.14  3.000
 DP0  H4    C4   C9    105.27  3.000
 DP0  C10   C4   C9    111.84  3.000
 DP0  H4    C4   N2    106.16  3.000
 DP0  C10   C4   N2    114.87  3.000
 DP0  C9    C4   N2    112.61  3.000
 DP0  HN4A  N4   HN4   116.91  3.000
 DP0  HN4A  N4   C8    119.57  3.000
 DP0  HN4   N4   C8    123.01  3.000
 DP0  H5    C5   C12   108.00  3.000
 DP0  H5    C5   C11   106.39  3.000
 DP0  C12   C5   C11   108.32  3.000
 DP0  H5    C5   N2    110.00  3.000
 DP0  C12   C5   N2    109.23  3.000
 DP0  C11   C5   N2    114.67  3.000
 DP0  C14   C6   C13   117.81  3.000
 DP0  C14   C6   C1    118.69  3.000
 DP0  C13   C6   C1    123.14  3.000
 DP0  C15   C7   N3    121.91  3.000
 DP0  C15   C7   C1    119.91  3.000
 DP0  N3    C7   C1    118.14  3.000
 DP0  N4    C8   O1    122.20  3.000
 DP0  N4    C8   C1    115.62  3.000
 DP0  O1    C8   C1    122.00  3.000
 DP0  H9B   C9   H9A   107.77  3.000
 DP0  H9B   C9   H9    107.83  3.000
 DP0  H9A   C9   H9    107.31  3.000
 DP0  H9B   C9   C4    110.32  3.000
 DP0  H9A   C9   C4    110.22  3.000
 DP0  H9    C9   C4    113.20  3.000
 DP0  H10B  C10  H10A  106.98  3.000
 DP0  H10B  C10  H10   107.78  3.000
 DP0  H10A  C10  H10   107.55  3.000
 DP0  H10B  C10  C4    112.94  3.000
 DP0  H10A  C10  C4    109.71  3.000
 DP0  H10   C10  C4    111.63  3.000
 DP0  H11B  C11  H11A  108.26  3.000
 DP0  H11B  C11  H11   107.30  3.000
 DP0  H11A  C11  H11   106.99  3.000
 DP0  H11B  C11  C5    112.00  3.000
 DP0  H11A  C11  C5    113.29  3.000
 DP0  H11   C11  C5    108.72  3.000
 DP0  H12B  C12  H12A  108.16  3.000
 DP0  H12B  C12  H12   107.61  3.000
 DP0  H12A  C12  H12   107.30  3.000
 DP0  H12B  C12  C5    110.11  3.000
 DP0  H12A  C12  C5    110.72  3.000
 DP0  H12   C12  C5    112.75  3.000
 DP0  H13   C13  C16   118.33  3.000
 DP0  H13   C13  C6    120.74  3.000
 DP0  C16   C13  C6    120.92  3.000
 DP0  H14   C14  C17   118.50  3.000
 DP0  H14   C14  C6    120.09  3.000
 DP0  C17   C14  C6    121.41  3.000
 DP0  H15   C15  C18   120.45  3.000
 DP0  H15   C15  C7    120.67  3.000
 DP0  C18   C15  C7    118.88  3.000
 DP0  H16   C16  C19   120.06  3.000
 DP0  H16   C16  C13   119.37  3.000
 DP0  C19   C16  C13   120.56  3.000
 DP0  H17   C17  C19   120.22  3.000
 DP0  H17   C17  C14   119.65  3.000
 DP0  C19   C17  C14   120.13  3.000
 DP0  H18   C18  C21   120.72  3.000
 DP0  H18   C18  C15   120.24  3.000
 DP0  C21   C18  C15   119.04  3.000
 DP0  H19   C19  C17   120.43  3.000
 DP0  H19   C19  C16   120.42  3.000
 DP0  C17   C19  C16   119.14  3.000
 DP0  H20   C20  C21   120.47  3.000
 DP0  H20   C20  N3    116.24  3.000
 DP0  C21   C20  N3    123.29  3.000
 DP0  H21   C21  C20   120.58  3.000
 DP0  H21   C21  C18   121.56  3.000
 DP0  C20   C21  C18   117.86  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
 DP0  CONST_01  C18   C15  C7   N3     0.00   0.0  0
 DP0  CONST_02  C18   C21  C20  N3     0.00   0.0  0
 DP0  CONST_03  C19   C16  C13  C6     0.00   0.0  0
 DP0  CONST_04  C19   C17  C14  C6     0.00   0.0  0
 DP0  CONST_05  C21   C20  N3   C7     0.00   0.0  0
 DP0  CONST_06  C21   C18  C15  C7     0.00   0.0  0
 DP0  CONST_07  C17   C14  C6   C13    0.00   0.0  0
 DP0  CONST_08  C17   C19  C16  C13    0.00   0.0  0
 DP0  CONST_09  C16   C13  C6   C14    0.00   0.0  0
 DP0  CONST_10  C16   C19  C17  C14    0.00   0.0  0
 DP0  CONST_11  C20   N3   C7   C15    0.00   0.0  0
 DP0  CONST_12  C20   C21  C18  C15    0.00   0.0  0
 DP0  CONST_13  C16   C13  C6   C1   180.00   0.0  0
 DP0  CONST_14  C17   C14  C6   C1   180.00   0.0  0
 DP0  CONST_15  C20   N3   C7   C1   180.00   0.0  0
 DP0  CONST_16  C18   C15  C7   C1   180.00   0.0  0
 DP0  CONST_17  H15   C15  C7   N3   180.00   0.0  0
 DP0  CONST_18  H21   C21  C20  N3   180.00   0.0  0
 DP0  CONST_19  H16   C16  C13  C6   180.00   0.0  0
 DP0  CONST_20  H17   C17  C14  C6   180.00   0.0  0
 DP0  CONST_21  H20   C20  N3   C7   180.00   0.0  0
 DP0  CONST_22  H18   C18  C15  C7   180.00   0.0  0
 DP0  CONST_23  H14   C14  C6   C13  180.00   0.0  0
 DP0  CONST_24  H19   C19  C16  C13  180.00   0.0  0
 DP0  CONST_25  H13   C13  C6   C14  180.00   0.0  0
 DP0  CONST_26  HN4   N4   C8   C1     0.00   0.0  0
 DP0  CONST_27  HN4A  N4   C8   C1   180.00   0.0  0
 DP0  Var_01    N2    C3   C2   C1   166.17  30.0  3
 DP0  Var_02    C4    N2   C3   C2    66.33  30.0  2
 DP0  Var_03    C9    C4   N2   C3   -92.51  30.0  3
 DP0  Var_04    C11   C5   N2   C3    27.27  30.0  3
 DP0  Var_05    H9    C9   C4   N2    67.12  30.0  3
 DP0  Var_06    H10   C10  C4   N2    50.47  30.0  3
 DP0  Var_07    H11   C11  C5   N2   174.49  30.0  3
 DP0  Var_08    H12   C12  C5   N2    53.51  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
 DP0  chir_01  C1  C6  C7  C8  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
 DP0  plan-1  C1    0.020
 DP0  plan-1  N3    0.020
 DP0  plan-1  C7    0.020
 DP0  plan-1  C15   0.020
 DP0  plan-1  C18   0.020
 DP0  plan-1  C20   0.020
 DP0  plan-1  C21   0.020
 DP0  plan-1  H15   0.020
 DP0  plan-1  H18   0.020
 DP0  plan-1  H20   0.020
 DP0  plan-1  H21   0.020
 DP0  plan-2  C1    0.020
 DP0  plan-2  C6    0.020
 DP0  plan-2  C13   0.020
 DP0  plan-2  C14   0.020
 DP0  plan-2  C16   0.020
 DP0  plan-2  C17   0.020
 DP0  plan-2  C19   0.020
 DP0  plan-2  H13   0.020
 DP0  plan-2  H14   0.020
 DP0  plan-2  H16   0.020
 DP0  plan-2  H17   0.020
 DP0  plan-2  H19   0.020
 DP0  plan-3  C1    0.020
 DP0  plan-3  O1    0.020
 DP0  plan-3  N4    0.020
 DP0  plan-3  C8    0.020
 DP0  plan-3  HN4   0.020
 DP0  plan-3  HN4A  0.020

