# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 07:01:10 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=CC[C@@H](NC(=O)Oc1ccccc1)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
 L6C  L6C  'phenyl [(1R)-3-oxo-1-phenylpropyl]carbamate'  ligand  35  20  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_L6C
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
 L6C  O1    O  O     0  -0.374   0.5253  -3.8892  -0.2070
 L6C  C2    C  C1    0   0.178   0.5861  -2.8778   0.4470
 L6C  C3    C  CH2   0  -0.525   1.8018  -2.0008   0.5331
 L6C  C4    C  CH1   0  -0.199   1.6281  -0.6479  -0.1839
 L6C  C12   C  CR6   0   0.163   2.9007   0.1623  -0.1091
 L6C  C17   C  CR16  0  -0.320   3.5565   0.5326  -1.2779
 L6C  C16   C  CR16  0  -0.237   4.7310   1.2724  -1.2270
 L6C  C15   C  CR16  0  -0.264   5.2580   1.6562  -0.0022
 L6C  C14   C  CR16  0  -0.238   4.6073   1.2928   1.1704
 L6C  C13   C  CR16  0  -0.306   3.4384   0.5472   1.1174
 L6C  N1    N  NH1   0  -0.651   0.5185   0.1262   0.3412
 L6C  C5    C  C     0   0.736  -0.7248   0.0020  -0.1442
 L6C  O2    O  O     0  -0.490  -1.0691  -0.7580  -1.0206
 L6C  O3    O  O2    0  -0.519  -1.5674   0.8507   0.4849
 L6C  C6    C  CR6   0   0.358  -2.9050   0.7844   0.1484
 L6C  C7    C  CR16  0  -0.304  -3.7006  -0.2174   0.6808
 L6C  C8    C  CR16  0  -0.257  -5.0552  -0.2340   0.3804
 L6C  C9    C  CR16  0  -0.256  -5.6036   0.7414  -0.4434
 L6C  C10   C  CR16  0  -0.254  -4.7924   1.7393  -0.9659
 L6C  C11   C  CR16  0  -0.312  -3.4343   1.7633  -0.6749
 L6C  H31C  H  HCH2  0   0.267   2.0107  -1.8232   1.5922
 L6C  H32C  H  HCH2  0   0.269   2.6560  -2.5193   0.0960
 L6C  HXT   H  H     0   0.191  -0.2717  -2.5556   1.0612
 L6C  H4    H  HCH1  0   0.292   1.4181  -0.8473  -1.2356
 L6C  H1    H  HNH1  0   0.414   0.6858   0.7714   1.0983
 L6C  H17   H  HCR6  0   0.258   3.1476   0.2401  -2.2375
 L6C  H13   H  HCR6  0   0.259   2.9533   0.2660   2.0458
 L6C  H16   H  HCR6  0   0.260   5.2322   1.5468  -2.1460
 L6C  H15   H  HCR6  0   0.260   6.1718   2.2344   0.0405
 L6C  H14   H  HCR6  0   0.261   5.0136   1.5845   2.1300
 L6C  H7    H  HCR6  0   0.272  -3.2711  -0.9713   1.3287
 L6C  H11   H  HCR6  0   0.273  -2.7966   2.5389  -1.0795
 L6C  H8    H  HCR6  0   0.265  -5.6828  -1.0122   0.7941
 L6C  H9    H  HCR6  0   0.262  -6.6604   0.7248  -0.6741
 L6C  H10   H  HCR6  0   0.265  -5.2142   2.5037  -1.6051

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
 L6C  O1   C2    double    1.206  0.020  1.206
 L6C  C2   C3    single    1.501  0.020  1.501
 L6C  C2   HXT   single    0.930  0.020  1.080
 L6C  C3   C4    single    1.541  0.020  1.541
 L6C  C4   C12   single    1.511  0.020  1.511
 L6C  C4   N1    single    1.451  0.020  1.451
 L6C  C12  C17   aromatic  1.390  0.020  1.390
 L6C  C12  C13   aromatic  1.393  0.020  1.393
 L6C  C17  C16   aromatic  1.389  0.020  1.389
 L6C  C16  C15   aromatic  1.388  0.020  1.388
 L6C  C15  C14   aromatic  1.389  0.020  1.389
 L6C  C14  C13   aromatic  1.387  0.020  1.387
 L6C  N1   C5    single    1.340  0.020  1.340
 L6C  C5   O2    double    1.210  0.020  1.210
 L6C  C5   O3    single    1.351  0.020  1.351
 L6C  O3   C6    single    1.381  0.020  1.381
 L6C  C6   C7    aromatic  1.386  0.020  1.386
 L6C  C6   C11   aromatic  1.384  0.020  1.384
 L6C  C7   C8    aromatic  1.388  0.020  1.388
 L6C  C8   C9    aromatic  1.389  0.020  1.389
 L6C  C9   C10   aromatic  1.388  0.020  1.388
 L6C  C10  C11   aromatic  1.389  0.020  1.389
 L6C  C3   H31C  single    0.970  0.020  1.090
 L6C  C3   H32C  single    0.970  0.020  1.090
 L6C  C4   H4    single    0.970  0.020  1.090
 L6C  N1   H1    single    0.860  0.020  1.020
 L6C  C17  H17   single    0.930  0.020  1.080
 L6C  C13  H13   single    0.930  0.020  1.080
 L6C  C16  H16   single    0.930  0.020  1.080
 L6C  C15  H15   single    0.930  0.020  1.080
 L6C  C14  H14   single    0.930  0.020  1.080
 L6C  C7   H7    single    0.930  0.020  1.080
 L6C  C11  H11   single    0.930  0.020  1.080
 L6C  C8   H8    single    0.930  0.020  1.080
 L6C  C9   H9    single    0.930  0.020  1.080
 L6C  C10  H10   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
 L6C  HXT   C2   C3    115.28  3.000
 L6C  HXT   C2   O1    120.51  3.000
 L6C  C3    C2   O1    124.18  3.000
 L6C  H32C  C3   H31C  108.40  3.000
 L6C  H32C  C3   C4    108.62  3.000
 L6C  H31C  C3   C4    109.23  3.000
 L6C  H32C  C3   C2    109.48  3.000
 L6C  H31C  C3   C2    107.76  3.000
 L6C  C4    C3   C2    113.25  3.000
 L6C  H4    C4   N1    107.41  3.000
 L6C  H4    C4   C12   107.93  3.000
 L6C  N1    C4   C12   109.89  3.000
 L6C  H4    C4   C3    108.05  3.000
 L6C  N1    C4   C3    112.72  3.000
 L6C  C12   C4   C3    110.67  3.000
 L6C  C13   C12  C17   118.97  3.000
 L6C  C13   C12  C4    121.12  3.000
 L6C  C17   C12  C4    119.91  3.000
 L6C  H17   C17  C16   119.70  3.000
 L6C  H17   C17  C12   119.64  3.000
 L6C  C16   C17  C12   120.66  3.000
 L6C  H16   C16  C15   120.24  3.000
 L6C  H16   C16  C17   119.71  3.000
 L6C  C15   C16  C17   120.05  3.000
 L6C  H15   C15  C14   120.13  3.000
 L6C  H15   C15  C16   120.22  3.000
 L6C  C14   C15  C16   119.65  3.000
 L6C  H14   C14  C13   119.68  3.000
 L6C  H14   C14  C15   120.13  3.000
 L6C  C13   C14  C15   120.19  3.000
 L6C  H13   C13  C14   118.91  3.000
 L6C  H13   C13  C12   120.61  3.000
 L6C  C14   C13  C12   120.48  3.000
 L6C  H1    N1   C5    119.01  3.000
 L6C  H1    N1   C4    119.07  3.000
 L6C  C5    N1   C4    121.92  3.000
 L6C  O3    C5   O2    123.65  3.000
 L6C  O3    C5   N1    110.59  3.000
 L6C  O2    C5   N1    125.76  3.000
 L6C  C6    O3   C5    117.42  3.000
 L6C  C11   C6   C7    121.35  3.000
 L6C  C11   C6   O3    118.77  3.000
 L6C  C7    C6   O3    119.82  3.000
 L6C  H7    C7   C8    120.56  3.000
 L6C  H7    C7   C6    120.36  3.000
 L6C  C8    C7   C6    119.08  3.000
 L6C  H8    C8   C9    120.18  3.000
 L6C  H8    C8   C7    119.48  3.000
 L6C  C9    C8   C7    120.35  3.000
 L6C  H9    C9   C10   120.11  3.000
 L6C  H9    C9   C8    120.08  3.000
 L6C  C10   C9   C8    119.81  3.000
 L6C  H10   C10  C11   119.52  3.000
 L6C  H10   C10  C9    120.16  3.000
 L6C  C11   C10  C9    120.32  3.000
 L6C  H11   C11  C10   120.66  3.000
 L6C  H11   C11  C6    120.25  3.000
 L6C  C10   C11  C6    119.09  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
 L6C  CONST_01  C15  C16  C17  C12    0.00   0.0  0
 L6C  CONST_02  C15  C14  C13  C12    0.00   0.0  0
 L6C  CONST_03  C14  C13  C12  C17    0.00   0.0  0
 L6C  CONST_04  C14  C15  C16  C17    0.00   0.0  0
 L6C  CONST_05  C13  C12  C17  C16    0.00   0.0  0
 L6C  CONST_06  C13  C14  C15  C16    0.00   0.0  0
 L6C  CONST_07  C9   C8   C7   C6     0.00   0.0  0
 L6C  CONST_08  C9   C10  C11  C6     0.00   0.0  0
 L6C  CONST_09  C10  C11  C6   C7     0.00   0.0  0
 L6C  CONST_10  C10  C9   C8   C7     0.00   0.0  0
 L6C  CONST_11  C11  C6   C7   C8     0.00   0.0  0
 L6C  CONST_12  C11  C10  C9   C8     0.00   0.0  0
 L6C  CONST_13  C16  C17  C12  C4   180.00   0.0  0
 L6C  CONST_14  C14  C13  C12  C4   180.00   0.0  0
 L6C  CONST_15  C8   C7   C6   O3   180.00   0.0  0
 L6C  CONST_16  C10  C11  C6   O3   180.00   0.0  0
 L6C  CONST_17  H16  C16  C17  C12  180.00   0.0  0
 L6C  CONST_18  H14  C14  C13  C12  180.00   0.0  0
 L6C  CONST_19  H13  C13  C12  C17  180.00   0.0  0
 L6C  CONST_20  H15  C15  C16  C17  180.00   0.0  0
 L6C  CONST_21  H17  C17  C16  C15  180.00   0.0  0
 L6C  CONST_22  H8   C8   C7   C6   180.00   0.0  0
 L6C  CONST_23  H10  C10  C11  C6   180.00   0.0  0
 L6C  CONST_24  H11  C11  C6   C7   180.00   0.0  0
 L6C  CONST_25  H9   C9   C8   C7   180.00   0.0  0
 L6C  CONST_26  H7   C7   C8   C9   180.00   0.0  0
 L6C  Var_01    C7   C6   O3   C5    79.07  30.0  2
 L6C  Var_02    C4   C3   C2   O1   109.72  30.0  3
 L6C  Var_03    O2   C5   N1   C4     1.71  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
 L6C  chir_01  C4  C3  C12  N1  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
 L6C  plan-1  C4   0.020
 L6C  plan-1  C12  0.020
 L6C  plan-1  C17  0.020
 L6C  plan-1  C16  0.020
 L6C  plan-1  C15  0.020
 L6C  plan-1  C14  0.020
 L6C  plan-1  C13  0.020
 L6C  plan-1  H17  0.020
 L6C  plan-1  H13  0.020
 L6C  plan-1  H16  0.020
 L6C  plan-1  H15  0.020
 L6C  plan-1  H14  0.020
 L6C  plan-2  O3   0.020
 L6C  plan-2  C6   0.020
 L6C  plan-2  C7   0.020
 L6C  plan-2  C8   0.020
 L6C  plan-2  C9   0.020
 L6C  plan-2  C10  0.020
 L6C  plan-2  C11  0.020
 L6C  plan-2  H7   0.020
 L6C  plan-2  H11  0.020
 L6C  plan-2  H8   0.020
 L6C  plan-2  H9   0.020
 L6C  plan-2  H10  0.020
 L6C  plan-3  O1   0.020
 L6C  plan-3  C2   0.020
 L6C  plan-3  C3   0.020
 L6C  plan-3  HXT  0.020
 L6C  plan-4  N1   0.020
 L6C  plan-4  C5   0.020
 L6C  plan-4  O2   0.020
 L6C  plan-4  O3   0.020

