# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 23:11:07 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: (2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](NC(=O)[C@@H](C)c1ccccc1)c2ccccc2
#
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
 B7U  B7U  (2S)-2-phenyl-N-[(1R)-1-phenylethyl]propanamide  ligand  38  19  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_B7U
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
 B7U  O01  O  O     0  -0.484  -0.2380   0.2714   1.6069
 B7U  C02  C  C     0   0.585   0.1769   0.4787   0.4780
 B7U  C03  C  CH1   0  -0.467   1.3349   1.4280   0.1869
 B7U  C04  C  CH3   0  -0.641   1.4165   2.5425   1.2239
 B7U  C05  C  CR6   0   0.154   2.6188   0.6294   0.1025
 B7U  C06  C  CR16  0  -0.326   3.3802   0.6406  -1.0624
 B7U  C07  C  CR16  0  -0.239   4.5658  -0.0796  -1.1450
 B7U  C08  C  CR16  0  -0.270   5.0045  -0.8246  -0.0598
 B7U  C09  C  CR16  0  -0.238   4.2499  -0.8444   1.1071
 B7U  C10  C  CR16  0  -0.291   3.0675  -0.1231   1.1876
 B7U  N11  N  NH1   0  -0.637  -0.3239  -0.1399  -0.6042
 B7U  C12  C  CH1   0  -0.143  -1.3960  -1.1108  -0.5298
 B7U  C13  C  CH3   0  -0.674  -1.4811  -1.8588  -1.8562
 B7U  C14  C  CR6   0   0.155  -2.7273  -0.4774  -0.1858
 B7U  C15  C  CR16  0  -0.311  -3.6104  -1.1413   0.6583
 B7U  C16  C  CR16  0  -0.243  -4.8620  -0.6089   0.9391
 B7U  C17  C  CR16  0  -0.271  -5.2450   0.6017   0.3774
 B7U  C18  C  CR16  0  -0.242  -4.3673   1.2730  -0.4650
 B7U  C19  C  CR16  0  -0.306  -3.1182   0.7358  -0.7451
 B7U  H1   H  HCH1  0   0.274   1.1625   1.8819  -0.7934
 B7U  H2   H  HCH3  0   0.232   1.5776   2.1512   2.2273
 B7U  H3   H  HCH3  0   0.238   2.2431   3.2119   0.9873
 B7U  H4   H  HCH3  0   0.238   0.5006   3.1340   1.2349
 B7U  H5   H  HCR6  0   0.252   3.0467   1.2218  -1.9146
 B7U  H6   H  HCR6  0   0.255   5.1454  -0.0587  -2.0590
 B7U  H7   H  HCR6  0   0.256   5.9271  -1.3872  -0.1214
 B7U  H8   H  HCR6  0   0.255   4.5824  -1.4258   1.9575
 B7U  H9   H  HCR6  0   0.251   2.4880  -0.1530   2.1025
 B7U  H10  H  HNH1  0   0.400   0.0483   0.0910  -1.5118
 B7U  H11  H  HCH1  0   0.257  -1.1538  -1.8327   0.2554
 B7U  H12  H  HCH3  0   0.233  -1.7033  -1.1761  -2.6785
 B7U  H13  H  HCH3  0   0.246  -0.5427  -2.3701  -2.0751
 B7U  H14  H  HCH3  0   0.250  -2.2728  -2.6050  -1.8171
 B7U  H15  H  HCR6  0   0.247  -3.3168  -2.0847   1.1047
 B7U  H16  H  HCR6  0   0.254  -5.5346  -1.1367   1.6031
 B7U  H17  H  HCR6  0   0.253  -6.2185   1.0209   0.5970
 B7U  H18  H  HCR6  0   0.253  -4.6553   2.2192  -0.9049
 B7U  H19  H  HCR6  0   0.245  -2.4415   1.2730  -1.3991

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
 B7U  C17  C16  aromatic  1.388  0.020  1.388
 B7U  C17  C18  aromatic  1.389  0.020  1.389
 B7U  C16  C15  aromatic  1.389  0.020  1.389
 B7U  C18  C19  aromatic  1.388  0.020  1.388
 B7U  C15  C14  aromatic  1.390  0.020  1.390
 B7U  C19  C14  aromatic  1.392  0.020  1.392
 B7U  C14  C12  single    1.514  0.020  1.514
 B7U  C12  N11  single    1.448  0.020  1.448
 B7U  C12  C13  single    1.525  0.020  1.525
 B7U  N11  C02  single    1.343  0.020  1.343
 B7U  C03  C02  single    1.525  0.020  1.525
 B7U  C03  C04  single    1.525  0.020  1.525
 B7U  C03  C05  single    1.514  0.020  1.514
 B7U  C02  O01  double    1.220  0.020  1.220
 B7U  C10  C05  aromatic  1.395  0.020  1.395
 B7U  C10  C09  aromatic  1.387  0.020  1.387
 B7U  C05  C06  aromatic  1.392  0.020  1.392
 B7U  C09  C08  aromatic  1.390  0.020  1.390
 B7U  C06  C07  aromatic  1.390  0.020  1.390
 B7U  C08  C07  aromatic  1.388  0.020  1.388
 B7U  C03  H1   single    0.970  0.020  1.090
 B7U  C04  H2   single    0.970  0.020  1.090
 B7U  C04  H3   single    0.970  0.020  1.090
 B7U  C04  H4   single    0.970  0.020  1.090
 B7U  C06  H5   single    0.930  0.020  1.080
 B7U  C07  H6   single    0.930  0.020  1.080
 B7U  C08  H7   single    0.930  0.020  1.080
 B7U  C09  H8   single    0.930  0.020  1.080
 B7U  C10  H9   single    0.930  0.020  1.080
 B7U  N11  H10  single    0.860  0.020  1.020
 B7U  C12  H11  single    0.970  0.020  1.090
 B7U  C13  H12  single    0.970  0.020  1.090
 B7U  C13  H13  single    0.970  0.020  1.090
 B7U  C13  H14  single    0.970  0.020  1.090
 B7U  C15  H15  single    0.930  0.020  1.080
 B7U  C16  H16  single    0.930  0.020  1.080
 B7U  C17  H17  single    0.930  0.020  1.080
 B7U  C18  H18  single    0.930  0.020  1.080
 B7U  C19  H19  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
 B7U  N11  C02  C03  114.57  3.000
 B7U  C03  C02  O01  122.70  3.000
 B7U  N11  C02  O01  122.70  3.000
 B7U  H1   C03  C05  107.61  3.000
 B7U  H1   C03  C04  108.34  3.000
 B7U  C05  C03  C04  112.21  3.000
 B7U  H1   C03  C02  108.04  3.000
 B7U  C05  C03  C02  109.03  3.000
 B7U  C04  C03  C02  111.45  3.000
 B7U  H4   C04  H3   107.83  3.000
 B7U  H4   C04  H2   108.04  3.000
 B7U  H3   C04  H2   107.97  3.000
 B7U  H4   C04  C03  111.01  3.000
 B7U  H3   C04  C03  110.00  3.000
 B7U  H2   C04  C03  111.84  3.000
 B7U  C10  C05  C06  118.66  3.000
 B7U  C06  C05  C03  120.42  3.000
 B7U  C10  C05  C03  120.92  3.000
 B7U  H5   C06  C07  119.58  3.000
 B7U  H5   C06  C05  119.60  3.000
 B7U  C07  C06  C05  120.82  3.000
 B7U  H6   C07  C08  120.10  3.000
 B7U  H6   C07  C06  119.80  3.000
 B7U  C08  C07  C06  120.10  3.000
 B7U  H7   C08  C09  120.22  3.000
 B7U  H7   C08  C07  120.27  3.000
 B7U  C09  C08  C07  119.51  3.000
 B7U  H8   C09  C10  119.70  3.000
 B7U  H8   C09  C08  120.03  3.000
 B7U  C10  C09  C08  120.28  3.000
 B7U  H9   C10  C09  119.38  3.000
 B7U  H9   C10  C05  119.99  3.000
 B7U  C09  C10  C05  120.63  3.000
 B7U  H10  N11  C12  118.25  3.000
 B7U  H10  N11  C02  118.83  3.000
 B7U  C12  N11  C02  122.91  3.000
 B7U  H11  C12  C14  107.92  3.000
 B7U  H11  C12  C13  108.24  3.000
 B7U  C14  C12  C13  110.72  3.000
 B7U  H11  C12  N11  108.39  3.000
 B7U  C13  C12  N11  108.99  3.000
 B7U  C14  C12  N11  112.46  3.000
 B7U  H14  C13  H13  108.15  3.000
 B7U  H14  C13  H12  107.92  3.000
 B7U  H13  C13  H12  108.49  3.000
 B7U  H14  C13  C12  110.21  3.000
 B7U  H13  C13  C12  110.88  3.000
 B7U  H12  C13  C12  111.08  3.000
 B7U  C19  C14  C15  118.80  3.000
 B7U  C19  C14  C12  121.35  3.000
 B7U  C15  C14  C12  119.78  3.000
 B7U  H15  C15  C16  119.63  3.000
 B7U  H15  C15  C14  119.57  3.000
 B7U  C16  C15  C14  120.80  3.000
 B7U  H16  C16  C17  120.12  3.000
 B7U  H16  C16  C15  119.81  3.000
 B7U  C17  C16  C15  120.07  3.000
 B7U  H17  C17  C18  120.27  3.000
 B7U  H17  C17  C16  120.24  3.000
 B7U  C18  C17  C16  119.49  3.000
 B7U  H18  C18  C19  119.71  3.000
 B7U  H18  C18  C17  120.04  3.000
 B7U  C19  C18  C17  120.25  3.000
 B7U  H19  C19  C18  119.46  3.000
 B7U  H19  C19  C14  119.95  3.000
 B7U  C18  C19  C14  120.59  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
 B7U  CONST_01  C08  C09  C10  C05    0.00  0.0  0
 B7U  CONST_02  C08  C07  C06  C05    0.00  0.0  0
 B7U  CONST_03  C09  C10  C05  C06    0.00  0.0  0
 B7U  CONST_04  C09  C08  C07  C06    0.00  0.0  0
 B7U  CONST_05  C10  C05  C06  C07    0.00  0.0  0
 B7U  CONST_06  C10  C09  C08  C07    0.00  0.0  0
 B7U  CONST_07  C17  C16  C15  C14    0.00  0.0  0
 B7U  CONST_08  C17  C18  C19  C14    0.00  0.0  0
 B7U  CONST_09  C18  C17  C16  C15    0.00  0.0  0
 B7U  CONST_10  C18  C19  C14  C15    0.00  0.0  0
 B7U  CONST_11  C19  C18  C17  C16    0.00  0.0  0
 B7U  CONST_12  C19  C14  C15  C16    0.00  0.0  0
 B7U  CONST_13  C09  C10  C05  C03  180.00  0.0  0
 B7U  CONST_14  C07  C06  C05  C03  180.00  0.0  0
 B7U  CONST_15  C16  C15  C14  C12  180.00  0.0  0
 B7U  CONST_16  C18  C19  C14  C12  180.00  0.0  0
 B7U  CONST_17  H8   C09  C10  C05  180.00  0.0  0
 B7U  CONST_18  H6   C07  C06  C05  180.00  0.0  0
 B7U  CONST_19  H9   C10  C05  C06  180.00  0.0  0
 B7U  CONST_20  H7   C08  C07  C06  180.00  0.0  0
 B7U  CONST_21  H5   C06  C07  C08  180.00  0.0  0
 B7U  CONST_22  H16  C16  C15  C14  180.00  0.0  0
 B7U  CONST_23  H18  C18  C19  C14  180.00  0.0  0
 B7U  CONST_24  H17  C17  C16  C15  180.00  0.0  0
 B7U  CONST_25  H19  C19  C14  C15  180.00  0.0  0
 B7U  CONST_26  H15  C15  C16  C17  180.00  0.0  0
 B7U  CONST_27  C12  N11  C02  O01    0.00  0.0  0
 B7U  CONST_28  C12  N11  C02  C03  180.00  0.0  0
 B7U  CONST_29  H10  N11  C02  O01  180.00  0.0  0

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
 B7U  chir_01  C03  C02  C04  C05  negativ
 B7U  chir_02  C12  N11  C14  C13  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
 B7U  plan-1  C03  0.020
 B7U  plan-1  C05  0.020
 B7U  plan-1  C06  0.020
 B7U  plan-1  C07  0.020
 B7U  plan-1  C08  0.020
 B7U  plan-1  C09  0.020
 B7U  plan-1  C10  0.020
 B7U  plan-1  H5   0.020
 B7U  plan-1  H6   0.020
 B7U  plan-1  H7   0.020
 B7U  plan-1  H8   0.020
 B7U  plan-1  H9   0.020
 B7U  plan-2  C12  0.020
 B7U  plan-2  C14  0.020
 B7U  plan-2  C15  0.020
 B7U  plan-2  C16  0.020
 B7U  plan-2  C17  0.020
 B7U  plan-2  C18  0.020
 B7U  plan-2  C19  0.020
 B7U  plan-2  H15  0.020
 B7U  plan-2  H16  0.020
 B7U  plan-2  H17  0.020
 B7U  plan-2  H18  0.020
 B7U  plan-2  H19  0.020
 B7U  plan-3  O01  0.020
 B7U  plan-3  C02  0.020
 B7U  plan-3  C03  0.020
 B7U  plan-3  N11  0.020
 B7U  plan-3  C12  0.020
 B7U  plan-3  H10  0.020

