# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:49:22 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)[C@H](COc2ccccc12)NC(=O)c3cc(Cc4ccccc4)on3
#
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
 65U  65U  5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-1,2-oxazole-3-carboxamide  ligand  47  28  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_65U
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
 65U  C33  C  CR6   0   0.121   5.9070   0.1567   0.4657
 65U  C38  C  CR16  0  -0.266   7.5231  -1.3665  -1.2265
 65U  C40  C  CR16  0  -0.239   7.4228   0.0062  -1.4068
 65U  C42  C  CR16  0  -0.310   6.6173   0.7625  -0.5647
 65U  C36  C  CR16  0  -0.241   6.8141  -1.9788  -0.2003
 65U  C13  C  CR16  0  -0.333  -5.9682   1.3307  -0.2287
 65U  C15  C  CR6   0   0.317  -4.9342   0.4749  -0.5743
 65U  C11  C  CR16  0  -0.256  -6.8166   1.0025   0.8189
 65U  C17  C  CH2   0  -0.156  -2.8489   1.2415  -1.3154
 65U  C20  C  CH1   0  -0.281  -2.1712   0.3744  -0.2481
 65U  C30  C  CH2   0  -0.642   5.0161   0.9739   1.3704
 65U  C29  C  CR5   0   0.477   3.5870   0.8836   0.9747
 65U  C27  C  CR15  0  -0.499   2.4718   0.4450   1.6054
 65U  C26  C  CR5   0   0.136   1.4547   0.6451   0.6446
 65U  N05  N  NT    0  -0.538  -3.6690  -1.5685  -0.2304
 65U  C06  C  CR6   0   0.262  -4.7169  -0.7033   0.1455
 65U  C07  C  CR16  0  -0.300  -5.5673  -1.0175   1.2002
 65U  C09  C  CR16  0  -0.259  -6.6157  -0.1724   1.5307
 65U  O16  O  O2    0  -0.489  -4.1355   0.7553  -1.6418
 65U  N22  N  NH1   0  -0.652  -0.7703   0.6729  -0.2381
 65U  C24  C  C     0   0.555   0.0077   0.3418   0.8044
 65U  O25  O  O     0  -0.459  -0.4063  -0.1535   1.8372
 65U  C34  C  CR16  0  -0.283   6.0100  -1.2210   0.6393
 65U  O44  O  O     0  -0.319   3.2570   1.3021  -0.2552
 65U  N45  N  N     0  -0.162   1.9315   1.1525  -0.4553
 65U  C46  C  C     0   0.555  -2.4210  -1.1163  -0.5063
 65U  O47  O  O     0  -0.461  -1.5376  -1.8523  -0.9006
 65U  H39  H  HCR6  0   0.258   8.1528  -1.9569  -1.8794
 65U  H41  H  HCR6  0   0.258   7.9719   0.4920  -2.2032
 65U  H43  H  HCR6  0   0.254   6.5465   1.8340  -0.7092
 65U  H37  H  HCR6  0   0.258   6.8904  -3.0481  -0.0504
 65U  H12  H  HCR6  0   0.265  -7.6291   1.6670   1.0806
 65U  H19  H  HCH2  0   0.258  -2.8941   2.2772  -0.9640
 65U  H18  H  HCH2  0   0.257  -2.2737   1.2163  -2.2424
 65U  H21  H  HCH1  0   0.309  -2.5820   0.6299   0.7328
 65U  H32  H  HCH2  0   0.299   5.0976   0.6326   2.4029
 65U  H31  H  HCH2  0   0.299   5.3279   2.0215   1.3602
 65U  H28  H  HCR5  0   0.291   2.3860   0.0421   2.5996
 65U  H04  H  HCH3  0   0.259  -3.6790  -3.3255  -1.3897
 65U  H03  H  HCH3  0   0.252  -3.3516  -3.5815   0.3311
 65U  H02  H  HCH3  0   0.258  -4.9840  -3.1831  -0.2156
 65U  H08  H  HCR6  0   0.280  -5.4076  -1.9251   1.7683
 65U  H10  H  HCR6  0   0.265  -7.2714  -0.4318   2.3510
 65U  H23  H  HNH1  0   0.416  -0.3287   0.9709  -1.0958
 65U  H35  H  HCR6  0   0.254   5.4622  -1.7050   1.4396
 65U  H14  H  HCR6  0   0.274  -6.1160   2.2412  -0.7958
 65U  C01  C  CH3   0  -0.540  -3.9283  -2.9946  -0.3825

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
 65U  C30  C29  single    1.486  0.020  1.486
 65U  C30  C33  single    1.510  0.020  1.510
 65U  O44  C29  aromatic  1.340  0.020  1.340
 65U  O44  N45  aromatic  1.349  0.020  1.349
 65U  C29  C27  aromatic  1.354  0.020  1.354
 65U  C34  C33  aromatic  1.392  0.020  1.392
 65U  C34  C36  aromatic  1.388  0.020  1.388
 65U  N45  C26  aromatic  1.302  0.020  1.302
 65U  C33  C42  aromatic  1.390  0.020  1.390
 65U  C27  C26  aromatic  1.413  0.020  1.413
 65U  C36  C38  aromatic  1.390  0.020  1.390
 65U  C26  C24  single    1.487  0.020  1.487
 65U  C42  C40  aromatic  1.389  0.020  1.389
 65U  O47  C46  double    1.216  0.020  1.216
 65U  C24  N22  single    1.342  0.020  1.342
 65U  C24  O25  double    1.218  0.020  1.218
 65U  N22  C20  single    1.432  0.020  1.432
 65U  C38  C40  aromatic  1.388  0.020  1.388
 65U  C46  N05  single    1.356  0.020  1.356
 65U  C46  C20  single    1.533  0.020  1.533
 65U  C01  N05  single    1.457  0.020  1.457
 65U  N05  C06  single    1.410  0.020  1.410
 65U  C20  C17  single    1.533  0.020  1.533
 65U  C07  C06  aromatic  1.391  0.020  1.391
 65U  C07  C09  aromatic  1.387  0.020  1.387
 65U  C06  C15  aromatic  1.398  0.020  1.398
 65U  C09  C11  aromatic  1.388  0.020  1.388
 65U  C17  O16  single    1.414  0.020  1.414
 65U  C15  O16  single    1.362  0.020  1.362
 65U  C15  C13  aromatic  1.386  0.020  1.386
 65U  C11  C13  aromatic  1.387  0.020  1.387
 65U  C38  H39  single    0.930  0.020  1.080
 65U  C40  H41  single    0.930  0.020  1.080
 65U  C42  H43  single    0.930  0.020  1.080
 65U  C36  H37  single    0.930  0.020  1.080
 65U  C13  H14  single    0.930  0.020  1.080
 65U  C11  H12  single    0.930  0.020  1.080
 65U  C17  H19  single    0.970  0.020  1.090
 65U  C17  H18  single    0.970  0.020  1.090
 65U  C20  H21  single    0.970  0.020  1.090
 65U  C30  H32  single    0.970  0.020  1.090
 65U  C30  H31  single    0.970  0.020  1.090
 65U  C27  H28  single    0.930  0.020  1.080
 65U  C01  H04  single    0.970  0.020  1.090
 65U  C01  H03  single    0.970  0.020  1.090
 65U  C01  H02  single    0.970  0.020  1.090
 65U  C07  H08  single    0.930  0.020  1.080
 65U  C09  H10  single    0.930  0.020  1.080
 65U  N22  H23  single    0.860  0.020  1.020
 65U  C34  H35  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
 65U  C34  C33  C30  120.30  3.000
 65U  C34  C33  C42  119.06  3.000
 65U  C30  C33  C42  120.64  3.000
 65U  H39  C38  C36  120.13  3.000
 65U  H39  C38  C40  120.21  3.000
 65U  C36  C38  C40  119.66  3.000
 65U  H41  C40  C42  119.71  3.000
 65U  H41  C40  C38  120.18  3.000
 65U  C42  C40  C38  120.11  3.000
 65U  H43  C42  C40  119.70  3.000
 65U  H43  C42  C33  119.76  3.000
 65U  C40  C42  C33  120.54  3.000
 65U  H37  C36  C34  119.77  3.000
 65U  H37  C36  C38  120.11  3.000
 65U  C34  C36  C38  120.12  3.000
 65U  H14  C13  C11  120.73  3.000
 65U  H14  C13  C15  119.37  3.000
 65U  C11  C13  C15  119.89  3.000
 65U  O16  C15  C06  119.07  3.000
 65U  O16  C15  C13  120.38  3.000
 65U  C06  C15  C13  120.53  3.000
 65U  H12  C11  C09  120.30  3.000
 65U  H12  C11  C13  119.78  3.000
 65U  C09  C11  C13  119.92  3.000
 65U  H18  C17  H19  108.44  3.000
 65U  H18  C17  O16  106.00  3.000
 65U  H19  C17  O16  111.22  3.000
 65U  H18  C17  C20  110.20  3.000
 65U  H19  C17  C20  109.26  3.000
 65U  O16  C17  C20  111.63  3.000
 65U  H21  C20  C46  108.47  3.000
 65U  H21  C20  N22  108.20  3.000
 65U  C46  C20  N22  111.29  3.000
 65U  H21  C20  C17  109.04  3.000
 65U  C46  C20  C17  111.14  3.000
 65U  N22  C20  C17  108.63  3.000
 65U  H31  C30  H32  106.71  3.000
 65U  H31  C30  C29  109.28  3.000
 65U  H32  C30  C29  107.76  3.000
 65U  H31  C30  C33  110.17  3.000
 65U  H32  C30  C33  110.72  3.000
 65U  C29  C30  C33  112.03  3.000
 65U  O44  C29  C27  109.01  3.000
 65U  C27  C29  C30  133.46  3.000
 65U  O44  C29  C30  117.53  3.000
 65U  H28  C27  C26  128.58  3.000
 65U  H28  C27  C29  128.11  3.000
 65U  C26  C27  C29  103.31  3.000
 65U  N45  C26  C24  121.78  3.000
 65U  C24  C26  C27  126.75  3.000
 65U  N45  C26  C27  111.47  3.000
 65U  C46  N05  C06  122.26  3.000
 65U  C06  N05  C01  119.74  3.000
 65U  C46  N05  C01  117.96  3.000
 65U  C07  C06  N05  121.20  3.000
 65U  C07  C06  C15  119.07  3.000
 65U  N05  C06  C15  119.70  3.000
 65U  H08  C07  C09  119.83  3.000
 65U  H08  C07  C06  119.81  3.000
 65U  C09  C07  C06  120.36  3.000
 65U  H10  C09  C07  119.54  3.000
 65U  H10  C09  C11  120.26  3.000
 65U  C07  C09  C11  120.20  3.000
 65U  C17  O16  C15  115.05  3.000
 65U  H23  N22  C24  118.62  3.000
 65U  H23  N22  C20  118.90  3.000
 65U  C24  N22  C20  121.39  3.000
 65U  O25  C24  N22  124.19  3.000
 65U  O25  C24  C26  120.32  3.000
 65U  N22  C24  C26  115.48  3.000
 65U  H35  C34  C36  119.71  3.000
 65U  H35  C34  C33  119.77  3.000
 65U  C36  C34  C33  120.52  3.000
 65U  N45  O44  C29  110.09  3.000
 65U  O44  N45  C26  106.13  3.000
 65U  O47  C46  N05  122.21  3.000
 65U  N05  C46  C20  116.10  3.000
 65U  O47  C46  C20  121.66  3.000
 65U  H02  C01  H03  108.70  3.000
 65U  H02  C01  H04  108.18  3.000
 65U  H03  C01  H04  108.72  3.000
 65U  H02  C01  N05  109.09  3.000
 65U  H03  C01  N05  111.39  3.000
 65U  H04  C01  N05  110.68  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
 65U  CONST_01  C38  C36  C34  C33    0.00   0.0  0
 65U  CONST_02  C38  C40  C42  C33    0.00   0.0  0
 65U  CONST_03  C34  C33  C42  C40    0.00   0.0  0
 65U  CONST_04  C34  C36  C38  C40    0.00   0.0  0
 65U  CONST_05  C36  C34  C33  C42    0.00   0.0  0
 65U  CONST_06  C36  C38  C40  C42    0.00   0.0  0
 65U  CONST_07  C07  C09  C11  C13    0.00   0.0  0
 65U  CONST_08  C09  C11  C13  C15    0.00   0.0  0
 65U  CONST_09  C06  C07  C09  C11    0.00   0.0  0
 65U  CONST_10  C26  N45  O44  C29    0.00   0.0  0
 65U  CONST_11  N45  C26  C27  C29    0.00   0.0  0
 65U  CONST_12  N45  O44  C29  C27    0.00   0.0  0
 65U  CONST_13  O44  N45  C26  C27    0.00   0.0  0
 65U  CONST_14  O44  C29  C27  C26    0.00   0.0  0
 65U  CONST_15  C30  C33  C42  C40  180.00   0.0  0
 65U  CONST_16  C30  C33  C34  C36  180.00   0.0  0
 65U  CONST_17  N45  O44  C29  C30  180.00   0.0  0
 65U  CONST_18  C26  C27  C29  C30  180.00   0.0  0
 65U  CONST_19  C24  C26  C27  C29  180.00   0.0  0
 65U  CONST_20  O44  N45  C26  C24  180.00   0.0  0
 65U  CONST_21  H37  C36  C34  C33  180.00   0.0  0
 65U  CONST_22  H41  C40  C42  C33  180.00   0.0  0
 65U  CONST_23  H35  C34  C36  C38  180.00   0.0  0
 65U  CONST_24  H43  C42  C40  C38  180.00   0.0  0
 65U  CONST_25  H39  C38  C40  C42  180.00   0.0  0
 65U  CONST_26  H10  C09  C11  C13  180.00   0.0  0
 65U  CONST_27  H12  C11  C13  C15  180.00   0.0  0
 65U  CONST_28  H08  C07  C09  C11  180.00   0.0  0
 65U  CONST_29  H14  C13  C11  C09  180.00   0.0  0
 65U  CONST_30  H28  C27  C29  O44  180.00   0.0  0
 65U  CONST_31  C26  C24  N22  C20  180.00   0.0  0
 65U  CONST_32  O25  C24  N22  C20    0.00   0.0  0
 65U  CONST_33  H23  N22  C24  C26    0.00   0.0  0
 65U  Var_01    O44  C29  C30  C33  -60.17  30.0  2
 65U  Var_02    C29  C30  C33  C42   99.33  30.0  2
 65U  Var_03    N22  C24  C26  C27  177.40  30.0  2

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
 65U  chir_01  C20  N22  C46  C17  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
 65U  plan-1  C30  0.020
 65U  plan-1  C29  0.020
 65U  plan-1  C27  0.020
 65U  plan-1  C26  0.020
 65U  plan-1  C24  0.020
 65U  plan-1  O44  0.020
 65U  plan-1  N45  0.020
 65U  plan-1  H28  0.020
 65U  plan-2  C33  0.020
 65U  plan-2  C38  0.020
 65U  plan-2  C40  0.020
 65U  plan-2  C42  0.020
 65U  plan-2  C36  0.020
 65U  plan-2  C30  0.020
 65U  plan-2  C34  0.020
 65U  plan-2  H39  0.020
 65U  plan-2  H41  0.020
 65U  plan-2  H43  0.020
 65U  plan-2  H37  0.020
 65U  plan-2  H35  0.020
 65U  plan-3  C13  0.020
 65U  plan-3  C15  0.020
 65U  plan-3  C11  0.020
 65U  plan-3  N05  0.020
 65U  plan-3  C06  0.020
 65U  plan-3  C07  0.020
 65U  plan-3  C09  0.020
 65U  plan-3  O16  0.020
 65U  plan-3  H12  0.020
 65U  plan-3  H08  0.020
 65U  plan-3  H10  0.020
 65U  plan-3  H14  0.020
 65U  plan-4  C20  0.020
 65U  plan-4  C26  0.020
 65U  plan-4  N22  0.020
 65U  plan-4  C24  0.020
 65U  plan-4  O25  0.020
 65U  plan-4  H23  0.020
 65U  plan-5  C20  0.020
 65U  plan-5  N05  0.020
 65U  plan-5  C06  0.020
 65U  plan-5  C46  0.020
 65U  plan-5  O47  0.020
 65U  plan-5  C01  0.020

