# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 17:48:16 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c2ccccc2)c3ccccc3
#
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
 44U  44U  beta-phenyl-D-phenylalanyl-N-propyl-L-prolinamide  ligand  57  28  .  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_44U
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
 44U  C1    C  CH3   0  -0.665   7.7635   1.3578  -0.9267
 44U  C2    C  CH2   0  -0.474   6.5499   1.0783  -0.0530
 44U  C3    C  CH2   0  -0.234   5.5044   0.2616  -0.7953
 44U  C7    C  CR15  0  -0.169   2.3098  -1.0467   0.7746
 44U  C9    C  CH2   0  -0.482   2.5637  -2.3574   1.5387
 44U  C10   C  CH2   0  -0.466   1.1648  -2.9120   1.7845
 44U  C11   C  CH2   0  -0.289   0.4252  -2.5365   0.5106
 44U  C15   C  CH1   0  -0.207  -0.9578  -0.4630  -1.0858
 44U  C19   C  CR16  0  -0.326  -3.7740  -1.5256   1.0215
 44U  C20   C  CR16  0  -0.235  -5.0139  -2.1468   0.9673
 44U  C21   C  CR16  0  -0.272  -5.8092  -2.0123  -0.1619
 44U  C22   C  CR16  0  -0.236  -5.3497  -1.2523  -1.2281
 44U  C24   C  CR6   0   0.201  -1.9639   1.3622   0.3958
 44U  C27   C  CR16  0  -0.271  -1.9211   4.1041   0.9894
 44U  N4    N  NH1   0  -0.642   4.3615  -0.0056   0.0533
 44U  C5    C  C     0   0.560   3.3720  -0.8344  -0.2961
 44U  O6    O  O     0  -0.499   3.3476  -1.4478  -1.3524
 44U  N12   N  NR5   0  -0.482   0.9937  -1.2324   0.1910
 44U  O14   O  O     0  -0.490   1.0825   0.7665  -0.8106
 44U  C17   C  CH1   0  -0.482  -1.9309  -0.1209   0.0999
 44U  C18   C  CR6   0   0.204  -3.2969  -0.7566  -0.0406
 44U  C23   C  CR16  0  -0.329  -4.1089  -0.6314  -1.1680
 44U  C25   C  CR16  0  -0.320  -2.7638   2.2587  -0.3105
 44U  C26   C  CR16  0  -0.238  -2.7421   3.6166  -0.0176
 44U  C28   C  CR16  0  -0.243  -1.1217   3.2214   1.7035
 44U  C29   C  CR16  0  -0.301  -1.1443   1.8670   1.4048
 44U  N30   N  NH2   0  -0.785  -1.1057   0.2727  -2.3144
 44U  H1    H  HCH3  0   0.236   8.5082   1.9442  -0.3895
 44U  H1A   H  HCH3  0   0.223   8.2402   0.4306  -1.2492
 44U  H1B   H  HCH3  0   0.223   7.4858   1.9160  -1.8223
 44U  H2    H  HCH2  0   0.232   6.8550   0.5413   0.8491
 44U  H2A   H  HCH2  0   0.231   6.1081   2.0229   0.2774
 44U  H3    H  HCH2  0   0.228   5.1916   0.7951  -1.6987
 44U  H3A   H  HCH2  0   0.232   5.9407  -0.6851  -1.1231
 44U  H7    H  HCR5  0   0.273   2.2912  -0.1984   1.4662
 44U  H9    H  HCH2  0   0.252   3.1326  -3.0548   0.9207
 44U  H9A   H  HCH2  0   0.266   3.1282  -2.1838   2.4531
 44U  H10   H  HCH2  0   0.258   1.1586  -3.9854   1.9674
 44U  H10A  H  HCH2  0   0.245   0.7003  -2.4194   2.6414
 44U  H11   H  HCH2  0   0.254   0.6209  -3.2547  -0.2911
 44U  H11A  H  HCH2  0   0.252  -0.6523  -2.4917   0.6597
 44U  H15   H  HCH1  0   0.275  -1.1130  -1.5184  -1.3233
 44U  H20   H  HCR6  0   0.257  -5.3549  -2.7383   1.8073
 44U  H21   H  HCR6  0   0.257  -6.7758  -2.4962  -0.2125
 44U  H22   H  HCR6  0   0.258  -5.9592  -1.1395  -2.1155
 44U  H27   H  HCR6  0   0.255  -1.9104   5.1610   1.2218
 44U  HN4   H  HNH1  0   0.400   4.2709   0.5280   0.9032
 44U  H17   H  HCH1  0   0.275  -1.4924  -0.5864   0.9879
 44U  H23   H  HCR6  0   0.235  -3.7937  -0.0477  -2.0214
 44U  H25   H  HCR6  0   0.254  -3.4305   1.9062  -1.0856
 44U  H26   H  HCR6  0   0.256  -3.3759   4.2926  -0.5767
 44U  H28   H  HCR6  0   0.255  -0.4830   3.5862   2.4979
 44U  H29   H  HCR6  0   0.243  -0.5194   1.1888   1.9746
 44U  HN30  H  HNH2  0   0.363  -1.9646   0.0280  -2.7839
 44U  HN3A  H  HNH2  0   0.354  -1.1104   1.2712  -2.1531
 44U  C13   C  C     0   0.582   0.4661  -0.2637  -0.5768
 44U  H19   H  HCR6  0   0.251  -3.1637  -1.6386   1.9105

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
 44U  C1   C2    single    1.521  0.020  1.521
 44U  C1   H1    single    0.970  0.020  1.090
 44U  C1   H1A   single    0.970  0.020  1.090
 44U  C1   H1B   single    0.970  0.020  1.090
 44U  C2   C3    single    1.520  0.020  1.520
 44U  C2   H2    single    0.970  0.020  1.090
 44U  C2   H2A   single    0.970  0.020  1.090
 44U  C3   N4    single    1.448  0.020  1.448
 44U  C3   H3    single    0.970  0.020  1.090
 44U  C3   H3A   single    0.970  0.020  1.090
 44U  C9   C7    single    1.538  0.020  1.538
 44U  C5   C7    single    1.523  0.020  1.523
 44U  C7   N12   single    1.452  0.020  1.452
 44U  C7   H7    single    0.970  0.020  1.090
 44U  C9   C10   single    1.525  0.020  1.525
 44U  C9   H9    single    0.970  0.020  1.090
 44U  C9   H9A   single    0.970  0.020  1.090
 44U  C10  C11   single    1.520  0.020  1.520
 44U  C10  H10   single    0.970  0.020  1.090
 44U  C10  H10A  single    0.970  0.020  1.090
 44U  C11  N12   single    1.458  0.020  1.458
 44U  C11  H11   single    0.970  0.020  1.090
 44U  C11  H11A  single    0.970  0.020  1.090
 44U  N12  C13   single    1.344  0.020  1.344
 44U  C13  O14   double    1.223  0.020  1.223
 44U  C13  C15   single    1.525  0.020  1.525
 44U  N30  C15   single    1.440  0.020  1.440
 44U  C15  C17   single    1.572  0.020  1.572
 44U  C15  H15   single    0.970  0.020  1.090
 44U  C19  C18   aromatic  1.395  0.020  1.395
 44U  C19  C20   aromatic  1.388  0.020  1.388
 44U  C19  H19   single    0.930  0.020  1.080
 44U  C20  C21   aromatic  1.388  0.020  1.388
 44U  C20  H20   single    0.930  0.020  1.080
 44U  C21  C22   aromatic  1.388  0.020  1.388
 44U  C21  H21   single    0.930  0.020  1.080
 44U  C23  C22   aromatic  1.389  0.020  1.389
 44U  C22  H22   single    0.930  0.020  1.080
 44U  C25  C24   aromatic  1.394  0.020  1.394
 44U  C17  C24   single    1.513  0.020  1.513
 44U  C24  C29   aromatic  1.395  0.020  1.395
 44U  C26  C27   aromatic  1.388  0.020  1.388
 44U  C27  C28   aromatic  1.389  0.020  1.389
 44U  C27  H27   single    0.930  0.020  1.080
 44U  C5   N4    single    1.337  0.020  1.337
 44U  N4   HN4   single    0.860  0.020  1.020
 44U  O6   C5    double    1.222  0.020  1.222
 44U  C17  C18   single    1.513  0.020  1.513
 44U  C17  H17   single    0.970  0.020  1.090
 44U  C18  C23   aromatic  1.395  0.020  1.395
 44U  C23  H23   single    0.930  0.020  1.080
 44U  C25  C26   aromatic  1.389  0.020  1.389
 44U  C25  H25   single    0.930  0.020  1.080
 44U  C26  H26   single    0.930  0.020  1.080
 44U  C29  C28   aromatic  1.387  0.020  1.387
 44U  C28  H28   single    0.930  0.020  1.080
 44U  C29  H29   single    0.930  0.020  1.080
 44U  N30  HN30  single    0.890  0.020  1.040
 44U  N30  HN3A  single    0.890  0.020  1.040

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
 44U  H1B   C1   H1A   107.65  3.000
 44U  H1B   C1   H1    107.65  3.000
 44U  H1A   C1   H1    107.73  3.000
 44U  H1B   C1   C2    111.24  3.000
 44U  H1A   C1   C2    111.23  3.000
 44U  H1    C1   C2    111.16  3.000
 44U  H2A   C2   H2    106.71  3.000
 44U  H2A   C2   C3    109.49  3.000
 44U  H2    C2   C3    109.33  3.000
 44U  H2A   C2   C1    109.70  3.000
 44U  H2    C2   C1    109.96  3.000
 44U  C3    C2   C1    111.53  3.000
 44U  H3A   C3   H3    106.78  3.000
 44U  H3A   C3   N4    109.33  3.000
 44U  H3    C3   N4    110.36  3.000
 44U  H3A   C3   C2    109.71  3.000
 44U  H3    C3   C2    109.73  3.000
 44U  N4    C3   C2    110.84  3.000
 44U  H7    C7   N12   109.74  3.000
 44U  H7    C7   C5    110.36  3.000
 44U  N12   C7   C5    111.57  3.000
 44U  H7    C7   C9    110.45  3.000
 44U  N12   C7   C9    103.91  3.000
 44U  C5    C7   C9    110.66  3.000
 44U  H9A   C9   H9    107.89  3.000
 44U  H9A   C9   C10   113.47  3.000
 44U  H9    C9   C10   109.69  3.000
 44U  H9A   C9   C7    111.53  3.000
 44U  H9    C9   C7    110.43  3.000
 44U  C10   C9   C7    103.80  3.000
 44U  H10A  C10  H10   108.08  3.000
 44U  H10A  C10  C11   109.83  3.000
 44U  H10   C10  C11   112.43  3.000
 44U  H10A  C10  C9    110.65  3.000
 44U  H10   C10  C9    113.01  3.000
 44U  C11   C10  C9    102.79  3.000
 44U  H11A  C11  H11   107.72  3.000
 44U  H11A  C11  N12   112.28  3.000
 44U  H11   C11  N12   110.90  3.000
 44U  H11A  C11  C10   112.14  3.000
 44U  H11   C11  C10   111.40  3.000
 44U  N12   C11  C10   102.41  3.000
 44U  H15   C15  N30   107.06  3.000
 44U  H15   C15  C17   106.63  3.000
 44U  N30   C15  C17   117.97  3.000
 44U  H15   C15  C13   109.35  3.000
 44U  C17   C15  C13   107.33  3.000
 44U  N30   C15  C13   108.30  3.000
 44U  H19   C19  C18   119.28  3.000
 44U  H19   C19  C20   119.23  3.000
 44U  C18   C19  C20   121.49  3.000
 44U  H20   C20  C21   120.26  3.000
 44U  H20   C20  C19   119.71  3.000
 44U  C21   C20  C19   120.03  3.000
 44U  H21   C21  C22   120.32  3.000
 44U  H21   C21  C20   120.44  3.000
 44U  C22   C21  C20   119.25  3.000
 44U  H22   C22  C23   119.47  3.000
 44U  H22   C22  C21   120.03  3.000
 44U  C23   C22  C21   120.49  3.000
 44U  C29   C24  C25   118.11  3.000
 44U  C29   C24  C17   118.92  3.000
 44U  C25   C24  C17   122.96  3.000
 44U  H27   C27  C28   120.31  3.000
 44U  H27   C27  C26   120.32  3.000
 44U  C28   C27  C26   119.37  3.000
 44U  HN4   N4   C5    118.82  3.000
 44U  HN4   N4   C3    117.87  3.000
 44U  C5    N4   C3    123.04  3.000
 44U  O6    C5   N4    123.50  3.000
 44U  O6    C5   C7    121.59  3.000
 44U  N4    C5   C7    114.76  3.000
 44U  C13   N12  C11   128.09  3.000
 44U  C13   N12  C7    119.56  3.000
 44U  C11   N12  C7    112.32  3.000
 44U  H17   C17  C18   104.97  3.000
 44U  H17   C17  C24   105.49  3.000
 44U  C18   C17  C24   114.23  3.000
 44U  H17   C17  C15   105.75  3.000
 44U  C18   C17  C15   113.42  3.000
 44U  C24   C17  C15   112.00  3.000
 44U  C23   C18  C17   124.25  3.000
 44U  C23   C18  C19   117.74  3.000
 44U  C17   C18  C19   118.00  3.000
 44U  H23   C23  C18   121.12  3.000
 44U  H23   C23  C22   117.89  3.000
 44U  C18   C23  C22   121.00  3.000
 44U  H25   C25  C26   118.64  3.000
 44U  H25   C25  C24   120.49  3.000
 44U  C26   C25  C24   120.86  3.000
 44U  H26   C26  C25   119.50  3.000
 44U  H26   C26  C27   120.13  3.000
 44U  C25   C26  C27   120.37  3.000
 44U  H28   C28  C29   119.78  3.000
 44U  H28   C28  C27   120.18  3.000
 44U  C29   C28  C27   120.04  3.000
 44U  H29   C29  C28   119.23  3.000
 44U  H29   C29  C24   119.52  3.000
 44U  C28   C29  C24   121.25  3.000
 44U  HN3A  N30  HN30  108.04  3.000
 44U  HN3A  N30  C15   111.65  3.000
 44U  HN30  N30  C15   111.14  3.000
 44U  O14   C13  N12   121.23  3.000
 44U  O14   C13  C15   121.12  3.000
 44U  N12   C13  C15   117.57  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
 44U  CONST_01  C22  C23  C18  C19     0.00   0.0  0
 44U  CONST_02  C22  C21  C20  C19     0.00   0.0  0
 44U  CONST_03  C23  C18  C19  C20     0.00   0.0  0
 44U  CONST_04  C23  C22  C21  C20     0.00   0.0  0
 44U  CONST_05  C18  C19  C20  C21     0.00   0.0  0
 44U  CONST_06  C18  C23  C22  C21     0.00   0.0  0
 44U  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 44U  CONST_08  C27  C28  C29  C24     0.00   0.0  0
 44U  CONST_09  C28  C29  C24  C25     0.00   0.0  0
 44U  CONST_10  C28  C27  C26  C25     0.00   0.0  0
 44U  CONST_11  C29  C28  C27  C26     0.00   0.0  0
 44U  CONST_12  C29  C24  C25  C26     0.00   0.0  0
 44U  CONST_13  C17  C18  C19  C20   180.00   0.0  0
 44U  CONST_14  C17  C18  C23  C22   180.00   0.0  0
 44U  CONST_15  C26  C25  C24  C17   180.00   0.0  0
 44U  CONST_16  C28  C29  C24  C17   180.00   0.0  0
 44U  CONST_17  H23  C23  C18  C19   180.00   0.0  0
 44U  CONST_18  H21  C21  C20  C19   180.00   0.0  0
 44U  CONST_19  H22  C22  C21  C20   180.00   0.0  0
 44U  CONST_20  H19  C19  C20  C21   180.00   0.0  0
 44U  CONST_21  H20  C20  C21  C22   180.00   0.0  0
 44U  CONST_22  H26  C26  C25  C24   180.00   0.0  0
 44U  CONST_23  H28  C28  C29  C24   180.00   0.0  0
 44U  CONST_24  H25  C25  C26  C27   180.00   0.0  0
 44U  CONST_25  H29  C29  C28  C27   180.00   0.0  0
 44U  CONST_26  H27  C27  C26  C25   180.00   0.0  0
 44U  CONST_27  O14  C13  N12  C7      0.00   0.0  0
 44U  CONST_28  C15  C13  N12  C7    180.00   0.0  0
 44U  CONST_29  O14  C13  N12  C11   180.00   0.0  0
 44U  CONST_30  C15  C13  N12  C11     0.00   0.0  0
 44U  CONST_31  C7   C5   N4   C3    180.00   0.0  0
 44U  CONST_32  HN4  N4   C5   C7      0.00   0.0  0
 44U  CONST_33  O6   C5   N4   C3      0.00   0.0  0
 44U  Var_01    C11  C10  C9   C7     36.64  30.0  1
 44U  Var_02    C10  C11  N12  C7     23.58  30.0  1
 44U  Var_03    N12  C11  C10  C9    -36.46  30.0  1
 44U  Var_04    C24  C17  C18  C19  -103.74  30.0  2
 44U  Var_05    C25  C24  C17  C18   -47.38  30.0  2
 44U  Var_06    N4   C3   C2   C1    179.50  30.0  3
 44U  Var_07    C5   N4   C3   C2   -171.83  30.0  3
 44U  Var_08    H1   C1   C2   C3    179.93  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
 44U  chir_01  C7   C9   C5   N12  negativ
 44U  chir_02  C15  N30  C17  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
 44U  plan-1  C19  0.020
 44U  plan-1  C20  0.020
 44U  plan-1  C21  0.020
 44U  plan-1  C22  0.020
 44U  plan-1  C17  0.020
 44U  plan-1  C18  0.020
 44U  plan-1  C23  0.020
 44U  plan-1  H20  0.020
 44U  plan-1  H21  0.020
 44U  plan-1  H22  0.020
 44U  plan-1  H23  0.020
 44U  plan-1  H19  0.020
 44U  plan-2  C24  0.020
 44U  plan-2  C27  0.020
 44U  plan-2  C17  0.020
 44U  plan-2  C25  0.020
 44U  plan-2  C26  0.020
 44U  plan-2  C28  0.020
 44U  plan-2  C29  0.020
 44U  plan-2  H27  0.020
 44U  plan-2  H25  0.020
 44U  plan-2  H26  0.020
 44U  plan-2  H28  0.020
 44U  plan-2  H29  0.020
 44U  plan-3  C7   0.020
 44U  plan-3  C11  0.020
 44U  plan-3  C15  0.020
 44U  plan-3  N12  0.020
 44U  plan-3  O14  0.020
 44U  plan-3  C13  0.020
 44U  plan-4  C3   0.020
 44U  plan-4  C7   0.020
 44U  plan-4  N4   0.020
 44U  plan-4  C5   0.020
 44U  plan-4  O6   0.020
 44U  plan-4  HN4  0.020

