# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 22:48:23 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)OCc2ccccc2
#
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
 XVE  XVE  'phenylmethyl N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]carbamate'  ligand  41  23  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_XVE
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
 XVE  C91   C   CH2   0  -0.580  -3.4498  -1.9538   0.8932
 XVE  CL    CL  CL    0  -0.127  -4.2065  -3.5004   0.4746
 XVE  C1    C   CH1   0  -0.158  -1.9029  -0.1051   0.0995
 XVE  C2    C   CH2   0  -0.565  -2.6625   0.8253  -0.8582
 XVE  N3    N   NH1   0  -0.667  -0.4913  -0.0232  -0.1441
 XVE  C92   C   C     0   0.415  -2.4100  -1.5301  -0.1103
 XVE  C5    C   CR6   0   0.139  -2.2892   2.2684  -0.6526
 XVE  C6    C   C     0   0.776   0.3581  -0.7573   0.5974
 XVE  O8    O   O     0  -0.357  -2.0240  -2.2256  -1.0091
 XVE  C9    C   CR16  0  -0.327  -1.4560   2.9278  -1.5514
 XVE  C10   C   CR16  0  -0.297  -2.7564   2.9635   0.4617
 XVE  O11   O   O2    0  -0.475   1.6265  -0.5269   0.2657
 XVE  O12   O   O     0  -0.518  -0.0031  -1.5330   1.4611
 XVE  C14   C   CR16  0  -0.239  -1.0910   4.2524  -1.3406
 XVE  C15   C   CR16  0  -0.238  -2.3961   4.2856   0.6740
 XVE  C16   C   CH2   0  -0.244   2.6313  -1.2611   0.9804
 XVE  C17   C   CR16  0  -0.267  -1.5589   4.9341  -0.2268
 XVE  C18   C   CR6   0   0.075   3.9586  -0.7803   0.4798
 XVE  C19   C   CR16  0  -0.290   4.6001   0.2878   1.1001
 XVE  C20   C   CR16  0  -0.288   4.5522  -1.3750  -0.6300
 XVE  C21   C   CR16  0  -0.242   5.8172   0.7536   0.6216
 XVE  C22   C   CR16  0  -0.242   5.7690  -0.9118  -1.1113
 XVE  C23   C   CR16  0  -0.261   6.4029   0.1545  -0.4861
 XVE  H911  H   HCH2  0   0.314  -4.2269  -1.1943   0.9915
 XVE  H912  H   HCH2  0   0.327  -2.9651  -2.0497   1.8666
 XVE  H1    H   HCH1  0   0.288  -2.1273   0.2030   1.1275
 XVE  H21C  H   HCH2  0   0.282  -2.4618   0.5194  -1.8878
 XVE  H22C  H   HCH2  0   0.285  -3.7340   0.6927  -0.6932
 XVE  H3    H   HNH1  0   0.409  -0.1367   0.5917  -0.8598
 XVE  H9    H   HCR6  0   0.257  -1.0928   2.4073  -2.4303
 XVE  H10   H   HCR6  0   0.252  -3.4134   2.4676   1.1675
 XVE  H14   H   HCR6  0   0.258  -0.4424   4.7501  -2.0498
 XVE  H15   H   HCR6  0   0.258  -2.7726   4.8127   1.5412
 XVE  H161  H   HCH2  0   0.252   2.5327  -1.0821   2.0525
 XVE  H162  H   HCH2  0   0.252   2.5091  -2.3307   0.7993
 XVE  H17   H   HCR6  0   0.258  -1.2766   5.9656  -0.0610
 XVE  H19   H   HCR6  0   0.255   4.1479   0.7562   1.9665
 XVE  H20   H   HCR6  0   0.256   4.0626  -2.2094  -1.1189
 XVE  H21   H   HCR6  0   0.259   6.3096   1.5814   1.1152
 XVE  H22   H   HCR6  0   0.259   6.2243  -1.3855  -1.9713
 XVE  H23   H   HCR6  0   0.260   7.3535   0.5143  -0.8580

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
 XVE  C91  CL    single    1.772  0.020  1.772
 XVE  C91  C92   single    1.506  0.020  1.506
 XVE  C1   C2    single    1.536  0.020  1.536
 XVE  C1   N3    single    1.435  0.020  1.435
 XVE  C1   C92   single    1.527  0.020  1.527
 XVE  C2   C5    single    1.505  0.020  1.505
 XVE  N3   C6    single    1.345  0.020  1.345
 XVE  C92  O8    double    1.200  0.020  1.200
 XVE  C5   C9    aromatic  1.392  0.020  1.392
 XVE  C5   C10   aromatic  1.394  0.020  1.394
 XVE  C6   O11   single    1.331  0.020  1.331
 XVE  C6   O12   double    1.216  0.020  1.216
 XVE  C9   C14   aromatic  1.390  0.020  1.390
 XVE  C10  C15   aromatic  1.387  0.020  1.387
 XVE  O11  C16   single    1.435  0.020  1.435
 XVE  C14  C17   aromatic  1.387  0.020  1.387
 XVE  C15  C17   aromatic  1.390  0.020  1.390
 XVE  C16  C18   single    1.498  0.020  1.498
 XVE  C18  C19   aromatic  1.392  0.020  1.392
 XVE  C18  C20   aromatic  1.392  0.020  1.392
 XVE  C19  C21   aromatic  1.388  0.020  1.388
 XVE  C20  C22   aromatic  1.388  0.020  1.388
 XVE  C21  C23   aromatic  1.389  0.020  1.389
 XVE  C22  C23   aromatic  1.389  0.020  1.389
 XVE  C91  H911  single    0.970  0.020  1.090
 XVE  C91  H912  single    0.970  0.020  1.090
 XVE  C1   H1    single    0.970  0.020  1.090
 XVE  C2   H21C  single    0.970  0.020  1.090
 XVE  C2   H22C  single    0.970  0.020  1.090
 XVE  N3   H3    single    0.860  0.020  1.020
 XVE  C9   H9    single    0.930  0.020  1.080
 XVE  C10  H10   single    0.930  0.020  1.080
 XVE  C14  H14   single    0.930  0.020  1.080
 XVE  C15  H15   single    0.930  0.020  1.080
 XVE  C16  H161  single    0.970  0.020  1.090
 XVE  C16  H162  single    0.970  0.020  1.090
 XVE  C17  H17   single    0.930  0.020  1.080
 XVE  C19  H19   single    0.930  0.020  1.080
 XVE  C20  H20   single    0.930  0.020  1.080
 XVE  C21  H21   single    0.930  0.020  1.080
 XVE  C22  H22   single    0.930  0.020  1.080
 XVE  C23  H23   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
 XVE  H912  C91  H911  107.28  3.000
 XVE  H912  C91  C92   108.20  3.000
 XVE  H911  C91  C92   110.85  3.000
 XVE  H912  C91  CL    108.88  3.000
 XVE  H911  C91  CL    108.95  3.000
 XVE  C92   C91  CL    112.52  3.000
 XVE  H1    C1   C92   108.85  3.000
 XVE  H1    C1   N3    110.15  3.000
 XVE  C92   C1   N3    110.90  3.000
 XVE  H1    C1   C2    108.25  3.000
 XVE  C92   C1   C2    108.38  3.000
 XVE  N3    C1   C2    110.25  3.000
 XVE  H22C  C2   H21C  106.78  3.000
 XVE  H22C  C2   C5    109.83  3.000
 XVE  H21C  C2   C5    110.59  3.000
 XVE  H22C  C2   C1    108.50  3.000
 XVE  H21C  C2   C1    109.09  3.000
 XVE  C5    C2   C1    111.90  3.000
 XVE  H3    N3   C6    120.14  3.000
 XVE  H3    N3   C1    120.09  3.000
 XVE  C6    N3   C1    119.76  3.000
 XVE  O8    C92  C1    122.47  3.000
 XVE  O8    C92  C91   123.92  3.000
 XVE  C1    C92  C91   113.60  3.000
 XVE  C10   C5   C9    118.73  3.000
 XVE  C10   C5   C2    120.29  3.000
 XVE  C9    C5   C2    120.98  3.000
 XVE  O12   C6   O11   124.79  3.000
 XVE  O12   C6   N3    123.51  3.000
 XVE  O11   C6   N3    111.70  3.000
 XVE  H9    C9   C14   119.50  3.000
 XVE  H9    C9   C5    119.78  3.000
 XVE  C14   C9   C5    120.72  3.000
 XVE  H10   C10  C15   119.59  3.000
 XVE  H10   C10  C5    119.70  3.000
 XVE  C15   C10  C5    120.71  3.000
 XVE  C16   O11  C6    117.03  3.000
 XVE  H14   C14  C17   120.15  3.000
 XVE  H14   C14  C9    119.75  3.000
 XVE  C17   C14  C9    120.10  3.000
 XVE  H15   C15  C17   120.10  3.000
 XVE  H15   C15  C10   119.77  3.000
 XVE  C17   C15  C10   120.13  3.000
 XVE  H162  C16  H161  108.27  3.000
 XVE  H162  C16  C18   110.99  3.000
 XVE  H161  C16  C18   110.84  3.000
 XVE  H162  C16  O11   109.89  3.000
 XVE  H161  C16  O11   110.00  3.000
 XVE  C18   C16  O11   106.85  3.000
 XVE  H17   C17  C15   120.16  3.000
 XVE  H17   C17  C14   120.23  3.000
 XVE  C15   C17  C14   119.61  3.000
 XVE  C20   C18  C19   119.12  3.000
 XVE  C20   C18  C16   120.48  3.000
 XVE  C19   C18  C16   120.38  3.000
 XVE  H19   C19  C21   119.76  3.000
 XVE  H19   C19  C18   119.71  3.000
 XVE  C21   C19  C18   120.53  3.000
 XVE  H20   C20  C22   119.76  3.000
 XVE  H20   C20  C18   119.73  3.000
 XVE  C22   C20  C18   120.51  3.000
 XVE  H21   C21  C23   120.11  3.000
 XVE  H21   C21  C19   119.89  3.000
 XVE  C23   C21  C19   119.99  3.000
 XVE  H22   C22  C23   120.10  3.000
 XVE  H22   C22  C20   119.89  3.000
 XVE  C23   C22  C20   120.01  3.000
 XVE  H23   C23  C22   120.09  3.000
 XVE  H23   C23  C21   120.07  3.000
 XVE  C22   C23  C21   119.84  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
 XVE  CONST_01  C17  C14  C9   C5      0.00   0.0  0
 XVE  CONST_02  C17  C15  C10  C5      0.00   0.0  0
 XVE  CONST_03  C15  C10  C5   C9      0.00   0.0  0
 XVE  CONST_04  C15  C17  C14  C9      0.00   0.0  0
 XVE  CONST_05  C14  C9   C5   C10     0.00   0.0  0
 XVE  CONST_06  C14  C17  C15  C10     0.00   0.0  0
 XVE  CONST_07  C23  C21  C19  C18     0.00   0.0  0
 XVE  CONST_08  C23  C22  C20  C18     0.00   0.0  0
 XVE  CONST_09  C22  C20  C18  C19     0.00   0.0  0
 XVE  CONST_10  C22  C23  C21  C19     0.00   0.0  0
 XVE  CONST_11  C21  C19  C18  C20     0.00   0.0  0
 XVE  CONST_12  C21  C23  C22  C20     0.00   0.0  0
 XVE  CONST_13  C14  C9   C5   C2    180.00   0.0  0
 XVE  CONST_14  C15  C10  C5   C2    180.00   0.0  0
 XVE  CONST_15  C21  C19  C18  C16   180.00   0.0  0
 XVE  CONST_16  C22  C20  C18  C16   180.00   0.0  0
 XVE  CONST_17  H14  C14  C9   C5    180.00   0.0  0
 XVE  CONST_18  H15  C15  C10  C5    180.00   0.0  0
 XVE  CONST_19  H10  C10  C5   C9    180.00   0.0  0
 XVE  CONST_20  H17  C17  C14  C9    180.00   0.0  0
 XVE  CONST_21  H9   C9   C5   C10   180.00   0.0  0
 XVE  CONST_22  H21  C21  C19  C18   180.00   0.0  0
 XVE  CONST_23  H22  C22  C20  C18   180.00   0.0  0
 XVE  CONST_24  H20  C20  C18  C19   180.00   0.0  0
 XVE  CONST_25  H23  C23  C21  C19   180.00   0.0  0
 XVE  CONST_26  H19  C19  C18  C20   180.00   0.0  0
 XVE  Var_01    C9   C5   C2   C1    104.67  30.0  2
 XVE  Var_02    C19  C18  C16  O11    90.38  30.0  2
 XVE  Var_03    C18  C16  O11  C6   -177.21  30.0  3
 XVE  Var_04    C1   C92  C91  CL    170.74  30.0  3
 XVE  Var_05    O11  C6   N3   C1   -178.02  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
 XVE  chir_01  C1  C2  N3  C92  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
 XVE  plan-1  C2   0.020
 XVE  plan-1  C5   0.020
 XVE  plan-1  C9   0.020
 XVE  plan-1  C10  0.020
 XVE  plan-1  C14  0.020
 XVE  plan-1  C15  0.020
 XVE  plan-1  C17  0.020
 XVE  plan-1  H9   0.020
 XVE  plan-1  H10  0.020
 XVE  plan-1  H14  0.020
 XVE  plan-1  H15  0.020
 XVE  plan-1  H17  0.020
 XVE  plan-2  C16  0.020
 XVE  plan-2  C18  0.020
 XVE  plan-2  C19  0.020
 XVE  plan-2  C20  0.020
 XVE  plan-2  C21  0.020
 XVE  plan-2  C22  0.020
 XVE  plan-2  C23  0.020
 XVE  plan-2  H19  0.020
 XVE  plan-2  H20  0.020
 XVE  plan-2  H21  0.020
 XVE  plan-2  H22  0.020
 XVE  plan-2  H23  0.020
 XVE  plan-3  C91  0.020
 XVE  plan-3  C1   0.020
 XVE  plan-3  C92  0.020
 XVE  plan-3  O8   0.020
 XVE  plan-4  N3   0.020
 XVE  plan-4  C6   0.020
 XVE  plan-4  O11  0.020
 XVE  plan-4  O12  0.020

