# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 13 05:33:25 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: 2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COC(=O)N[C@H](CC=O)c1ccccc1
#
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
 L61  L61  '2-methylpropyl [(1R)-3-oxo-1-phenylpropyl]carbamate'  ligand  37  18  .  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_L61
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
 L61  O1    O  O     0  -0.378   0.6322  -4.0686   0.2874
 L61  C2    C  C1    0   0.179   0.5009  -2.9800   0.7902
 L61  C3    C  CH2   0  -0.527   1.5696  -1.9261   0.8100
 L61  C4    C  CH1   0  -0.193   1.2667  -0.7363  -0.1233
 L61  N1    N  NH1   0  -0.662   0.0217  -0.0674   0.1974
 L61  C5    C  C     0   0.758  -1.1570  -0.4573  -0.3245
 L61  O3    O  O2    0  -0.481  -2.1486   0.3295   0.0879
 L61  C6    C  CH2   0  -0.139  -3.4709   0.0217  -0.3612
 L61  O2    O  O     0  -0.518  -1.2973  -1.4058  -1.0723
 L61  C10   C  CR6   0   0.162   2.4033   0.2591  -0.0919
 L61  C15   C  CR16  0  -0.320   3.1409   0.5139  -1.2424
 L61  C14   C  CR16  0  -0.237   4.1912   1.4232  -1.2227
 L61  C13   C  CR16  0  -0.265   4.5098   2.0926  -0.0497
 L61  C12   C  CR16  0  -0.238   3.7753   1.8466   1.1039
 L61  C11   C  CR16  0  -0.308   2.7319   0.9325   1.0829
 L61  C7    C  CH1   0  -0.291  -4.4351   1.0186   0.2569
 L61  C8    C  CH3   0  -0.652  -4.1102   2.4540  -0.1432
 L61  C9    C  CH3   0  -0.660  -5.8536   0.6431  -0.1627
 L61  HC2   H  H     0   0.191  -0.4345  -2.7100   1.3083
 L61  H31C  H  HCH2  0   0.265   1.6627  -1.5612   1.8374
 L61  H32C  H  HCH2  0   0.267   2.5221  -2.3674   0.5135
 L61  H4    H  HCH1  0   0.288   1.1839  -1.1211  -1.1410
 L61  H1    H  HNH1  0   0.407   0.0362   0.7053   0.8450
 L61  H61C  H  HCH2  0   0.223  -3.5198   0.0808  -1.4533
 L61  H62C  H  HCH2  0   0.236  -3.7358  -0.9965  -0.0648
 L61  H7    H  HCH1  0   0.233  -4.3662   0.9296   1.3466
 L61  H15   H  HCR6  0   0.257   2.8946  -0.0036  -2.1620
 L61  H11   H  HCR6  0   0.258   2.1775   0.7470   1.9965
 L61  H14   H  HCR6  0   0.259   4.7584   1.6083  -2.1257
 L61  H13   H  HCR6  0   0.260   5.3266   2.8020  -0.0326
 L61  H12   H  HCR6  0   0.260   4.0164   2.3652   2.0227
 L61  H81C  H  HCH3  0   0.229  -4.8294   3.1476   0.2946
 L61  H82C  H  HCH3  0   0.233  -3.1179   2.7598   0.1869
 L61  H83C  H  HCH3  0   0.215  -4.1561   2.5739  -1.2285
 L61  H91C  H  HCH3  0   0.231  -6.1043  -0.3782   0.1281
 L61  H92C  H  HCH3  0   0.237  -6.5828   1.3070   0.3021
 L61  H93C  H  HCH3  0   0.220  -5.9774   0.7227  -1.2451

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
 L61  O1   C2    double    1.206  0.020  1.206
 L61  C2   C3    single    1.501  0.020  1.501
 L61  C2   HC2   single    0.930  0.020  1.080
 L61  C3   C4    single    1.542  0.020  1.542
 L61  C4   N1    single    1.449  0.020  1.449
 L61  C4   C10   single    1.511  0.020  1.511
 L61  N1   C5    single    1.347  0.020  1.347
 L61  C5   O3    single    1.331  0.020  1.331
 L61  C5   O2    double    1.216  0.020  1.216
 L61  O3   C6    single    1.430  0.020  1.430
 L61  C6   C7    single    1.518  0.020  1.518
 L61  C10  C15   aromatic  1.390  0.020  1.390
 L61  C10  C11   aromatic  1.393  0.020  1.393
 L61  C15  C14   aromatic  1.389  0.020  1.389
 L61  C14  C13   aromatic  1.388  0.020  1.388
 L61  C13  C12   aromatic  1.390  0.020  1.390
 L61  C12  C11   aromatic  1.387  0.020  1.387
 L61  C7   C8    single    1.525  0.020  1.525
 L61  C7   C9    single    1.526  0.020  1.526
 L61  C3   H31C  single    0.970  0.020  1.090
 L61  C3   H32C  single    0.970  0.020  1.090
 L61  C4   H4    single    0.970  0.020  1.090
 L61  N1   H1    single    0.860  0.020  1.020
 L61  C6   H61C  single    0.970  0.020  1.090
 L61  C6   H62C  single    0.970  0.020  1.090
 L61  C7   H7    single    0.970  0.020  1.090
 L61  C15  H15   single    0.930  0.020  1.080
 L61  C11  H11   single    0.930  0.020  1.080
 L61  C14  H14   single    0.930  0.020  1.080
 L61  C13  H13   single    0.930  0.020  1.080
 L61  C12  H12   single    0.930  0.020  1.080
 L61  C8   H81C  single    0.970  0.020  1.090
 L61  C8   H82C  single    0.970  0.020  1.090
 L61  C8   H83C  single    0.970  0.020  1.090
 L61  C9   H91C  single    0.970  0.020  1.090
 L61  C9   H92C  single    0.970  0.020  1.090
 L61  C9   H93C  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
 L61  HC2   C2   C3    115.20  3.000
 L61  HC2   C2   O1    120.60  3.000
 L61  C3    C2   O1    124.17  3.000
 L61  H32C  C3   H31C  108.41  3.000
 L61  H32C  C3   C4    108.61  3.000
 L61  H31C  C3   C4    109.13  3.000
 L61  H32C  C3   C2    109.52  3.000
 L61  H31C  C3   C2    107.89  3.000
 L61  C4    C3   C2    113.20  3.000
 L61  H4    C4   C10   107.99  3.000
 L61  H4    C4   N1    107.69  3.000
 L61  C10   C4   N1    109.73  3.000
 L61  H4    C4   C3    107.90  3.000
 L61  C10   C4   C3    110.36  3.000
 L61  N1    C4   C3    113.01  3.000
 L61  H1    N1   C5    118.90  3.000
 L61  H1    N1   C4    118.91  3.000
 L61  C5    N1   C4    122.18  3.000
 L61  O2    C5   O3    124.44  3.000
 L61  O2    C5   N1    124.41  3.000
 L61  O3    C5   N1    111.15  3.000
 L61  C6    O3   C5    117.66  3.000
 L61  H62C  C6   H61C  108.06  3.000
 L61  H62C  C6   C7    110.32  3.000
 L61  H61C  C6   C7    110.02  3.000
 L61  H62C  C6   O3    109.84  3.000
 L61  H61C  C6   O3    110.06  3.000
 L61  C7    C6   O3    108.54  3.000
 L61  C11   C10  C15   118.95  3.000
 L61  C11   C10  C4    120.88  3.000
 L61  C15   C10  C4    120.17  3.000
 L61  H15   C15  C14   119.77  3.000
 L61  H15   C15  C10   119.62  3.000
 L61  C14   C15  C10   120.62  3.000
 L61  H14   C14  C13   120.17  3.000
 L61  H14   C14  C15   119.75  3.000
 L61  C13   C14  C15   120.08  3.000
 L61  H13   C13  C12   120.13  3.000
 L61  H13   C13  C14   120.20  3.000
 L61  C12   C13  C14   119.67  3.000
 L61  H12   C12  C11   119.74  3.000
 L61  H12   C12  C13   120.15  3.000
 L61  C11   C12  C13   120.11  3.000
 L61  H11   C11  C12   118.97  3.000
 L61  H11   C11  C10   120.46  3.000
 L61  C12   C11  C10   120.57  3.000
 L61  H7    C7   C9    108.18  3.000
 L61  H7    C7   C8    108.91  3.000
 L61  C9    C7   C8    110.94  3.000
 L61  H7    C7   C6    108.16  3.000
 L61  C9    C7   C6    108.47  3.000
 L61  C8    C7   C6    112.08  3.000
 L61  H83C  C8   H82C  107.96  3.000
 L61  H83C  C8   H81C  107.53  3.000
 L61  H82C  C8   H81C  107.49  3.000
 L61  H83C  C8   C7    110.78  3.000
 L61  H82C  C8   C7    112.25  3.000
 L61  H81C  C8   C7    110.65  3.000
 L61  H93C  C9   H92C  107.60  3.000
 L61  H93C  C9   H91C  107.83  3.000
 L61  H92C  C9   H91C  107.62  3.000
 L61  H93C  C9   C7    111.09  3.000
 L61  H92C  C9   C7    110.77  3.000
 L61  H91C  C9   C7    111.75  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
 L61  CONST_01  C13   C14  C15  C10     0.00   0.0  0
 L61  CONST_02  C13   C12  C11  C10     0.00   0.0  0
 L61  CONST_03  C12   C11  C10  C15     0.00   0.0  0
 L61  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 L61  CONST_05  C11   C10  C15  C14     0.00   0.0  0
 L61  CONST_06  C11   C12  C13  C14     0.00   0.0  0
 L61  CONST_07  C14   C15  C10  C4    180.00   0.0  0
 L61  CONST_08  C12   C11  C10  C4    180.00   0.0  0
 L61  CONST_09  H14   C14  C15  C10   180.00   0.0  0
 L61  CONST_10  H12   C12  C11  C10   180.00   0.0  0
 L61  CONST_11  H11   C11  C10  C15   180.00   0.0  0
 L61  CONST_12  H13   C13  C14  C15   180.00   0.0  0
 L61  CONST_13  H15   C15  C14  C13   180.00   0.0  0
 L61  Var_01    C4    C3   C2   O1    108.72  30.0  3
 L61  Var_02    O3    C5   N1   C4   -178.29  30.0  2
 L61  Var_03    C7    C6   O3   C5    178.53  30.0  3
 L61  Var_04    C8    C7   C6   O3     60.20  30.0  3
 L61  Var_05    H81C  C8   C7   C6    178.72  30.0  3
 L61  Var_06    H91C  C9   C7   C6     57.17  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
 L61  chir_01  C4  C3  N1  C10  negativ

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
 L61  plan-1  C4   0.020
 L61  plan-1  C10  0.020
 L61  plan-1  C15  0.020
 L61  plan-1  C14  0.020
 L61  plan-1  C13  0.020
 L61  plan-1  C12  0.020
 L61  plan-1  C11  0.020
 L61  plan-1  H15  0.020
 L61  plan-1  H11  0.020
 L61  plan-1  H14  0.020
 L61  plan-1  H13  0.020
 L61  plan-1  H12  0.020
 L61  plan-2  O1   0.020
 L61  plan-2  C2   0.020
 L61  plan-2  C3   0.020
 L61  plan-2  HC2  0.020
 L61  plan-3  N1   0.020
 L61  plan-3  C5   0.020
 L61  plan-3  O3   0.020
 L61  plan-3  O2   0.020

