# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 01:27:17 2020
#   Inital geometry file: a 91 line input string
#   Ligand name: cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1C[C@H](N1C(=O)OC2CCCC2)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
 78C  78C  'cyclopentyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate'  ligand  36  19  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_78C
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
 78C  O1    O  O     0  -0.397  -0.5444  -2.6630  -1.3264
 78C  C2    C  C     0   0.536   0.2977  -2.1373  -0.6583
 78C  C3    C  C     0  -0.636   1.7240  -2.4408  -0.2442
 78C  C4    C  C     0  -0.132   1.6658  -1.1294   0.5839
 78C  C11   C  CR6   0   0.184   2.6286  -0.0400   0.2190
 78C  C12   C  CR16  0  -0.312   3.5581   0.3974   1.1554
 78C  C13   C  CR16  0  -0.241   4.4825   1.3815   0.8284
 78C  C14   C  CR16  0  -0.264   4.4795   1.9431  -0.4404
 78C  C15   C  CR16  0  -0.240   3.5493   1.5139  -1.3805
 78C  C16   C  CR16  0  -0.313   2.6313   0.5272  -1.0532
 78C  N1    N  N     0  -0.559   0.3030  -0.9615   0.0743
 78C  C5    C  C     0   0.763  -0.6022   0.0307   0.3733
 78C  O2    O  O     0  -0.467  -0.3392   0.9204   1.1421
 78C  O3    O  O2    0  -0.463  -1.7266  -0.1405  -0.2866
 78C  C6    C  CH1   0   0.044  -2.7782   0.8262  -0.0929
 78C  C7    C  CH2   0  -0.480  -3.8335   0.6378  -1.1993
 78C  C8    C  CH2   0  -0.446  -5.1611   0.3791  -0.4738
 78C  C9    C  CH2   0  -0.454  -4.9576   1.0070   0.9041
 78C  C10   C  CH2   0  -0.479  -3.5146   0.6381   1.2357
 78C  H31C  H  H     0   0.310   1.8366  -3.3537   0.3391
 78C  H32C  H  H     0   0.303   2.4373  -2.4419  -1.0678
 78C  H4    H  H     0   0.288   1.6774  -1.3091   1.6599
 78C  H12   H  HCR6  0   0.256   3.5591  -0.0309   2.1507
 78C  H16   H  HCR6  0   0.255   1.9131   0.2065  -1.7992
 78C  H13   H  HCR6  0   0.259   5.1990   1.7135   1.5683
 78C  H14   H  HCR6  0   0.258   5.1959   2.7130  -0.6958
 78C  H15   H  HCR6  0   0.259   3.5384   1.9495  -2.3711
 78C  H6    H  HCH1  0   0.255  -2.3397   1.8241  -0.1507
 78C  H71C  H  HCH2  0   0.245  -3.8931   1.5452  -1.8009
 78C  H72C  H  HCH2  0   0.252  -3.5638  -0.1713  -1.8788
 78C  H101  H  HCH2  0   0.237  -3.4666  -0.4149   1.5296
 78C  H102  H  HCH2  0   0.250  -3.0833   1.2277   2.0439
 78C  H81C  H  HCH2  0   0.238  -6.0174   0.7885  -1.0104
 78C  H82C  H  HCH2  0   0.227  -5.3300  -0.6948  -0.3653
 78C  H91C  H  HCH2  0   0.227  -5.0683   2.0933   0.8451
 78C  H92C  H  HCH2  0   0.240  -5.6645   0.6463   1.6520

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
 78C  O1   C2    double    1.197  0.020  1.197
 78C  C2   C3    single    1.516  0.020  1.516
 78C  C2   N1    single    1.385  0.020  1.385
 78C  C3   C4    single    1.552  0.020  1.552
 78C  C4   C11   single    1.499  0.020  1.499
 78C  C4   N1    single    1.465  0.020  1.465
 78C  C11  C12   aromatic  1.390  0.020  1.390
 78C  C11  C16   aromatic  1.393  0.020  1.393
 78C  C12  C13   aromatic  1.389  0.020  1.389
 78C  C13  C14   aromatic  1.387  0.020  1.387
 78C  C14  C15   aromatic  1.390  0.020  1.390
 78C  C15  C16   aromatic  1.387  0.020  1.387
 78C  N1   C5    single    1.376  0.020  1.376
 78C  C5   O2    double    1.205  0.020  1.205
 78C  C5   O3    single    1.315  0.020  1.315
 78C  O3   C6    single    1.441  0.020  1.441
 78C  C6   C7    single    1.541  0.020  1.541
 78C  C6   C10   single    1.531  0.020  1.531
 78C  C7   C8    single    1.535  0.020  1.535
 78C  C8   C9    single    1.528  0.020  1.528
 78C  C9   C10   single    1.526  0.020  1.526
 78C  C3   H31C  single    0.970  0.020  1.090
 78C  C3   H32C  single    0.970  0.020  1.090
 78C  C4   H4    single    0.970  0.020  1.090
 78C  C12  H12   single    0.930  0.020  1.080
 78C  C16  H16   single    0.930  0.020  1.080
 78C  C13  H13   single    0.930  0.020  1.080
 78C  C14  H14   single    0.930  0.020  1.080
 78C  C15  H15   single    0.930  0.020  1.080
 78C  C6   H6    single    0.970  0.020  1.090
 78C  C7   H71C  single    0.970  0.020  1.090
 78C  C7   H72C  single    0.970  0.020  1.090
 78C  C10  H101  single    0.970  0.020  1.090
 78C  C10  H102  single    0.970  0.020  1.090
 78C  C8   H81C  single    0.970  0.020  1.090
 78C  C8   H82C  single    0.970  0.020  1.090
 78C  C9   H91C  single    0.970  0.020  1.090
 78C  C9   H92C  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
 78C  N1    C2   C3     91.26  3.000
 78C  N1    C2   O1    132.13  3.000
 78C  C3    C2   O1    136.61  3.000
 78C  H32C  C3   H31C  109.65  3.000
 78C  H32C  C3   C4    115.39  3.000
 78C  H31C  C3   C4    115.24  3.000
 78C  H32C  C3   C2    114.18  3.000
 78C  H31C  C3   C2    114.29  3.000
 78C  C4    C3   C2     86.63  3.000
 78C  H4    C4   N1    111.83  3.000
 78C  H4    C4   C11   110.67  3.000
 78C  N1    C4   C11   115.45  3.000
 78C  H4    C4   C3    112.74  3.000
 78C  N1    C4   C3     86.91  3.000
 78C  C11   C4   C3    117.39  3.000
 78C  C16   C11  C12   119.07  3.000
 78C  C16   C11  C4    121.30  3.000
 78C  C12   C11  C4    119.62  3.000
 78C  H12   C12  C13   119.71  3.000
 78C  H12   C12  C11   119.67  3.000
 78C  C13   C12  C11   120.62  3.000
 78C  H13   C13  C14   120.17  3.000
 78C  H13   C13  C12   119.80  3.000
 78C  C14   C13  C12   120.04  3.000
 78C  H14   C14  C15   120.19  3.000
 78C  H14   C14  C13   120.16  3.000
 78C  C15   C14  C13   119.66  3.000
 78C  H15   C15  C16   119.71  3.000
 78C  H15   C15  C14   120.10  3.000
 78C  C16   C15  C14   120.19  3.000
 78C  H16   C16  C15   119.12  3.000
 78C  H16   C16  C11   120.45  3.000
 78C  C15   C16  C11   120.43  3.000
 78C  C5    N1   C4    128.26  3.000
 78C  C5    N1   C2    136.42  3.000
 78C  C4    N1   C2     95.18  3.000
 78C  O3    C5   O2    127.08  3.000
 78C  O3    C5   N1    111.08  3.000
 78C  O2    C5   N1    121.84  3.000
 78C  C6    O3   C5    117.97  3.000
 78C  H6    C6   C10   110.58  3.000
 78C  H6    C6   C7    110.43  3.000
 78C  C10   C6   C7    106.19  3.000
 78C  H6    C6   O3    108.24  3.000
 78C  C10   C6   O3    112.66  3.000
 78C  C7    C6   O3    108.74  3.000
 78C  H72C  C7   H71C  106.69  3.000
 78C  H72C  C7   C8    112.55  3.000
 78C  H71C  C7   C8    110.72  3.000
 78C  H72C  C7   C6    111.65  3.000
 78C  H71C  C7   C6    109.39  3.000
 78C  C8    C7   C6    105.88  3.000
 78C  H82C  C8   H81C  107.25  3.000
 78C  H82C  C8   C9    109.57  3.000
 78C  H81C  C8   C9    113.22  3.000
 78C  H82C  C8   C7    110.26  3.000
 78C  H81C  C8   C7    112.55  3.000
 78C  C9    C8   C7    103.99  3.000
 78C  H92C  C9   H91C  107.45  3.000
 78C  H92C  C9   C10   112.58  3.000
 78C  H91C  C9   C10   110.34  3.000
 78C  H92C  C9   C8    113.35  3.000
 78C  H91C  C9   C8    110.25  3.000
 78C  C10   C9   C8    102.87  3.000
 78C  H102  C10  H101  107.71  3.000
 78C  H102  C10  C9    113.88  3.000
 78C  H101  C10  C9    109.41  3.000
 78C  H102  C10  C6    112.77  3.000
 78C  H101  C10  C6    109.29  3.000
 78C  C9    C10  C6    103.69  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
 78C  CONST_01  C14   C13  C12  C11    0.00   0.0  0
 78C  CONST_02  C14   C15  C16  C11    0.00   0.0  0
 78C  CONST_03  C15   C16  C11  C12    0.00   0.0  0
 78C  CONST_04  C15   C14  C13  C12    0.00   0.0  0
 78C  CONST_05  C16   C11  C12  C13    0.00   0.0  0
 78C  CONST_06  C16   C15  C14  C13    0.00   0.0  0
 78C  CONST_07  C13   C12  C11  C4   180.00   0.0  0
 78C  CONST_08  C15   C16  C11  C4   180.00   0.0  0
 78C  CONST_09  C4    N1   C2   C3     0.00   0.0  0
 78C  CONST_10  C4    C3   C2   O1   180.00   0.0  0
 78C  CONST_11  C4    N1   C2   O1   180.00   0.0  0
 78C  CONST_12  C5    N1   C2   C3   180.00   0.0  0
 78C  CONST_13  H12   C12  C11  C4     0.00   0.0  0
 78C  CONST_14  H16   C16  C11  C4     0.00   0.0  0
 78C  CONST_15  H13   C13  C12  C11  180.00   0.0  0
 78C  CONST_16  H15   C15  C16  C11  180.00   0.0  0
 78C  CONST_17  H14   C14  C13  C12  180.00   0.0  0
 78C  CONST_18  C5    N1   C2   O1     0.00   0.0  0
 78C  Var_01    C9    C8   C7   C6    23.57  30.0  1
 78C  Var_02    C8    C9   C10  C6    40.44  30.0  1
 78C  Var_03    C10   C9   C8   C7   -39.65  30.0  1
 78C  Var_04    H31C  C3   C2   N1   117.36  30.0  1
 78C  Var_05    O2    C5   N1   C2   174.37  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
 78C  chir_01  C4  C3  C11  N1  negativ
 78C  chir_02  C6  O3  C10  C7  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
 78C  plan-1  O1   0.020
 78C  plan-1  C2   0.020
 78C  plan-1  C3   0.020
 78C  plan-1  C4   0.020
 78C  plan-1  N1   0.020
 78C  plan-1  C5   0.020
 78C  plan-2  C4   0.020
 78C  plan-2  C11  0.020
 78C  plan-2  C12  0.020
 78C  plan-2  C13  0.020
 78C  plan-2  C14  0.020
 78C  plan-2  C15  0.020
 78C  plan-2  C16  0.020
 78C  plan-2  H12  0.020
 78C  plan-2  H16  0.020
 78C  plan-2  H13  0.020
 78C  plan-2  H14  0.020
 78C  plan-2  H15  0.020
 78C  plan-3  N1   0.020
 78C  plan-3  C5   0.020
 78C  plan-3  O2   0.020
 78C  plan-3  O3   0.020

