# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 00:43:07 2022
#   Inital geometry file: a 114 line input string
#   Ligand name: (2~{R},4~{R},5~{S})-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@H](O)C[C@@H](Cc2ccccc2)C(O)=O
#
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
 GWO  GWO  '(2~{R},4~{R},5~{S})-5-azanyl-4-oxidanyl-6-phenyl-2-(phenylmethyl)hexanoic acid'  peptide  45  23  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GWO
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
 GWO  N05  N  NH2    0  -0.809  161.7950  175.3398  153.3067
 GWO  C06  C  CH1    0  -0.085  162.5386  174.1699  153.7537
 GWO  C07  C  CH1    0   0.069  163.0234  173.3826  152.5226
 GWO  O39  O  OH1    0  -0.674  163.6299  172.1587  152.8956
 GWO  C40  C  CH2    0  -0.519  161.6216  173.3035  154.6276
 GWO  C41  C  CR6    0   0.108  161.0740  174.0433  155.8166
 GWO  C42  C  CR16   0  -0.310  159.7629  174.5142  155.8289
 GWO  C43  C  CR16   0  -0.299  161.8808  174.3044  156.9243
 GWO  C44  C  CR16   0  -0.239  159.2683  175.2258  156.9151
 GWO  C45  C  CR16   0  -0.238  161.3922  175.0162  158.0107
 GWO  C46  C  CR16   0  -0.270  160.0825  175.4812  158.0095
 GWO  C08  C  CH2    0  -0.444  164.0510  174.1671  151.7140
 GWO  C09  C  CH1    0  -0.360  164.5062  173.4971  150.4194
 GWO  C10  C  C      0   0.432  165.7050  174.2127  149.7478
 GWO  O31  O  O      0  -0.594  166.0307  175.3376  150.1744
 GWO  C32  C  CH2    0  -0.519  163.3657  173.3320  149.3911
 GWO  C33  C  C      0   0.130  162.8106  174.6279  148.8673
 GWO  C34  C  C1     0  -0.301  163.3905  175.2567  147.7656
 GWO  C35  C  C1     0  -0.313  161.7151  175.2448  149.4700
 GWO  C36  C  C1     0  -0.242  162.8972  176.4618  147.2846
 GWO  C37  C  C1     0  -0.242  161.2185  176.4522  148.9954
 GWO  C38  C  C1     0  -0.275  161.8089  177.0673  147.8998
 GWO  H10  H  HNH2   0   0.353  161.4116  175.8274  154.1073
 GWO  H11  H  HCH1   0   0.195  163.4241  174.4328  154.3570
 GWO  H12  H  HCH1   0   0.195  162.1309  173.1941  151.9076
 GWO  H13  H  HOH1   0   0.449  162.9423  171.5214  153.1067
 GWO  H14  H  HCH2   0   0.238  160.7943  172.9352  154.0129
 GWO  H15  H  HCH2   0   0.245  162.1805  172.4343  154.9792
 GWO  H16  H  HCR6   0   0.247  159.1205  174.3189  154.9782
 GWO  H17  H  HCR6   0   0.244  162.9030  173.9432  156.9360
 GWO  H18  H  HCR6   0   0.251  158.2455  175.5808  156.9046
 GWO  H19  H  HCR6   0   0.251  162.0341  175.2067  158.8617
 GWO  H20  H  HCR6   0   0.251  159.6999  176.0351  158.8571
 GWO  H21  H  HCH2   0   0.218  164.9209  174.3405  152.3555
 GWO  H22  H  HCH2   0   0.216  163.6541  175.1566  151.4805
 GWO  H23  H  HCH1   0   0.220  164.8379  172.4808  150.6559
 GWO  H24  H  HCH2   0   0.236  162.5569  172.7423  149.8297
 GWO  H25  H  HCH2   0   0.239  163.7498  172.7422  148.5571
 GWO  H26  H  H      0   0.237  164.2417  174.7949  147.2803
 GWO  H27  H  H      0   0.240  161.2422  174.7779  150.3263
 GWO  H28  H  H      0   0.246  163.3626  176.9282  146.4253
 GWO  H29  H  H      0   0.247  160.3665  176.9104  149.4818
 GWO  H30  H  H      0   0.247  161.4214  178.0061  147.5253
 GWO  OXT  O  OC    -1  -0.617  166.2478  173.5919  148.8082
 GWO  H2   H  HNH2   0   0.349  162.4174  176.0036  152.8653

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
 GWO  C36  C34  aromatic  1.388  0.020  1.388
 GWO  C36  C38  aromatic  1.389  0.020  1.389
 GWO  C34  C33  aromatic  1.395  0.020  1.395
 GWO  C38  C37  aromatic  1.388  0.020  1.388
 GWO  C33  C32  single    1.504  0.020  1.504
 GWO  C33  C35  aromatic  1.394  0.020  1.394
 GWO  C37  C35  aromatic  1.389  0.020  1.389
 GWO  C32  C09  single    1.544  0.020  1.544
 GWO  C10  O31  deloc     1.246  0.020  1.246
 GWO  C10  C09  single    1.549  0.020  1.549
 GWO  C09  C08  single    1.527  0.020  1.527
 GWO  C08  C07  single    1.525  0.020  1.525
 GWO  C07  O39  single    1.416  0.020  1.416
 GWO  C07  C06  single    1.540  0.020  1.540
 GWO  N05  C06  single    1.457  0.020  1.457
 GWO  C06  C40  single    1.535  0.020  1.535
 GWO  C40  C41  single    1.504  0.020  1.504
 GWO  C42  C41  aromatic  1.393  0.020  1.393
 GWO  C42  C44  aromatic  1.390  0.020  1.390
 GWO  C41  C43  aromatic  1.395  0.020  1.395
 GWO  C44  C46  aromatic  1.388  0.020  1.388
 GWO  C43  C45  aromatic  1.388  0.020  1.388
 GWO  C46  C45  aromatic  1.390  0.020  1.390
 GWO  N05  H10  single    0.890  0.020  1.040
 GWO  C06  H11  single    0.970  0.020  1.090
 GWO  C07  H12  single    0.970  0.020  1.090
 GWO  O39  H13  single    0.850  0.020  0.980
 GWO  C40  H14  single    0.970  0.020  1.090
 GWO  C40  H15  single    0.970  0.020  1.090
 GWO  C42  H16  single    0.930  0.020  1.080
 GWO  C43  H17  single    0.930  0.020  1.080
 GWO  C44  H18  single    0.930  0.020  1.080
 GWO  C45  H19  single    0.930  0.020  1.080
 GWO  C46  H20  single    0.930  0.020  1.080
 GWO  C08  H21  single    0.970  0.020  1.090
 GWO  C08  H22  single    0.970  0.020  1.090
 GWO  C09  H23  single    0.970  0.020  1.090
 GWO  C32  H24  single    0.970  0.020  1.090
 GWO  C32  H25  single    0.970  0.020  1.090
 GWO  C34  H26  single    0.930  0.020  1.080
 GWO  C35  H27  single    0.930  0.020  1.080
 GWO  C36  H28  single    0.930  0.020  1.080
 GWO  C37  H29  single    0.930  0.020  1.080
 GWO  C38  H30  single    0.930  0.020  1.080
 GWO  C10  OXT  deloc     1.250  0.020  1.250
 GWO  N05  H2   single    0.890  0.020  1.040

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
 GWO  H2   N05  H10  105.19  3.000
 GWO  H2   N05  C06  110.30  3.000
 GWO  H10  N05  C06  109.71  3.000
 GWO  H11  C06  C40  107.62  3.000
 GWO  H11  C06  C07  107.84  3.000
 GWO  C40  C06  C07  110.78  3.000
 GWO  H11  C06  N05  112.72  3.000
 GWO  C40  C06  N05  108.85  3.000
 GWO  C07  C06  N05  109.03  3.000
 GWO  H12  C07  C08  109.78  3.000
 GWO  H12  C07  O39  110.28  3.000
 GWO  C08  C07  O39  107.20  3.000
 GWO  H12  C07  C06  106.21  3.000
 GWO  O39  C07  C06  111.49  3.000
 GWO  C08  C07  C06  111.91  3.000
 GWO  H13  O39  C07  108.94  3.000
 GWO  H15  C40  H14  107.45  3.000
 GWO  H15  C40  C41  108.88  3.000
 GWO  H14  C40  C41  109.54  3.000
 GWO  H15  C40  C06  109.08  3.000
 GWO  H14  C40  C06  108.77  3.000
 GWO  C41  C40  C06  112.96  3.000
 GWO  C43  C41  C42  118.29  3.000
 GWO  C43  C41  C40  120.62  3.000
 GWO  C42  C41  C40  121.07  3.000
 GWO  H16  C42  C44  119.66  3.000
 GWO  H16  C42  C41  119.34  3.000
 GWO  C44  C42  C41  121.00  3.000
 GWO  H17  C43  C45  119.63  3.000
 GWO  H17  C43  C41  119.44  3.000
 GWO  C45  C43  C41  120.93  3.000
 GWO  H18  C44  C46  120.10  3.000
 GWO  H18  C44  C42  119.78  3.000
 GWO  C46  C44  C42  120.12  3.000
 GWO  H19  C45  C46  120.03  3.000
 GWO  H19  C45  C43  119.79  3.000
 GWO  C46  C45  C43  120.18  3.000
 GWO  H20  C46  C45  120.24  3.000
 GWO  H20  C46  C44  120.29  3.000
 GWO  C45  C46  C44  119.47  3.000
 GWO  H22  C08  H21  105.70  3.000
 GWO  H22  C08  C09  108.95  3.000
 GWO  H21  C08  C09  109.23  3.000
 GWO  H22  C08  C07  109.56  3.000
 GWO  H21  C08  C07  107.83  3.000
 GWO  C09  C08  C07  115.13  3.000
 GWO  H23  C09  C32  105.57  3.000
 GWO  H23  C09  C10  106.74  3.000
 GWO  C32  C09  C10  109.40  3.000
 GWO  H23  C09  C08  108.32  3.000
 GWO  C10  C09  C08  113.30  3.000
 GWO  C32  C09  C08  113.03  3.000
 GWO  OXT  C10  O31  126.30  3.000
 GWO  OXT  C10  C09  115.62  3.000
 GWO  O31  C10  C09  118.08  3.000
 GWO  H25  C32  H24  106.00  3.000
 GWO  H25  C32  C33  109.23  3.000
 GWO  H24  C32  C33  109.36  3.000
 GWO  H25  C32  C09  107.86  3.000
 GWO  H24  C32  C09  109.70  3.000
 GWO  C33  C32  C09  114.35  3.000
 GWO  C35  C33  C34  117.95  3.000
 GWO  C35  C33  C32  121.38  3.000
 GWO  C34  C33  C32  120.67  3.000
 GWO  H26  C34  C36  119.62  3.000
 GWO  H26  C34  C33  119.23  3.000
 GWO  C36  C34  C33  121.15  3.000
 GWO  H27  C35  C37  119.24  3.000
 GWO  H27  C35  C33  119.58  3.000
 GWO  C37  C35  C33  121.18  3.000
 GWO  H28  C36  C38  120.03  3.000
 GWO  H28  C36  C34  119.75  3.000
 GWO  C38  C36  C34  120.23  3.000
 GWO  H29  C37  C38  120.10  3.000
 GWO  H29  C37  C35  119.71  3.000
 GWO  C38  C37  C35  120.18  3.000
 GWO  H30  C38  C37  120.33  3.000
 GWO  H30  C38  C36  120.35  3.000
 GWO  C37  C38  C36  119.31  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
 GWO  CONST_01  C46  C44  C42  C41    0.00   0.0  0
 GWO  CONST_02  C46  C45  C43  C41    0.00   0.0  0
 GWO  CONST_03  C45  C43  C41  C42    0.00   0.0  0
 GWO  CONST_04  C45  C46  C44  C42    0.00   0.0  0
 GWO  CONST_05  C44  C42  C41  C43    0.00   0.0  0
 GWO  CONST_06  C44  C46  C45  C43    0.00   0.0  0
 GWO  CONST_07  C38  C36  C34  C33    0.00   0.0  0
 GWO  CONST_08  C38  C37  C35  C33    0.00   0.0  0
 GWO  CONST_09  C37  C38  C36  C34    0.00   0.0  0
 GWO  CONST_10  C37  C35  C33  C34    0.00   0.0  0
 GWO  CONST_11  C36  C34  C33  C35    0.00   0.0  0
 GWO  CONST_12  C36  C38  C37  C35    0.00   0.0  0
 GWO  CONST_13  C44  C42  C41  C40  180.00   0.0  0
 GWO  CONST_14  C45  C43  C41  C40  180.00   0.0  0
 GWO  CONST_15  C36  C34  C33  C32  180.00   0.0  0
 GWO  CONST_16  C37  C35  C33  C32  180.00   0.0  0
 GWO  CONST_17  H18  C44  C42  C41  180.00   0.0  0
 GWO  CONST_18  H19  C45  C43  C41  180.00   0.0  0
 GWO  CONST_19  H17  C43  C41  C42  180.00   0.0  0
 GWO  CONST_20  H20  C46  C44  C42  180.00   0.0  0
 GWO  CONST_21  H16  C42  C41  C43  180.00   0.0  0
 GWO  CONST_22  H28  C36  C34  C33  180.00   0.0  0
 GWO  CONST_23  H29  C37  C35  C33  180.00   0.0  0
 GWO  CONST_24  H30  C38  C36  C34  180.00   0.0  0
 GWO  CONST_25  H27  C35  C33  C34  180.00   0.0  0
 GWO  CONST_26  H26  C34  C33  C35  180.00   0.0  0
 GWO  Var_01    C42  C41  C40  C06  102.84  30.0  2
 GWO  Var_02    C34  C33  C32  C09   87.10  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
 GWO  chir_01  C06  C07  N05  C40  negativ
 GWO  chir_02  C07  O39  C06  C08  negativ
 GWO  chir_03  C09  C32  C10  C08  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
 GWO  plan-1  C40  0.020
 GWO  plan-1  C41  0.020
 GWO  plan-1  C42  0.020
 GWO  plan-1  C43  0.020
 GWO  plan-1  C44  0.020
 GWO  plan-1  C45  0.020
 GWO  plan-1  C46  0.020
 GWO  plan-1  H16  0.020
 GWO  plan-1  H17  0.020
 GWO  plan-1  H18  0.020
 GWO  plan-1  H19  0.020
 GWO  plan-1  H20  0.020
 GWO  plan-2  C32  0.020
 GWO  plan-2  C33  0.020
 GWO  plan-2  C34  0.020
 GWO  plan-2  C35  0.020
 GWO  plan-2  C36  0.020
 GWO  plan-2  C37  0.020
 GWO  plan-2  C38  0.020
 GWO  plan-2  H26  0.020
 GWO  plan-2  H27  0.020
 GWO  plan-2  H28  0.020
 GWO  plan-2  H29  0.020
 GWO  plan-2  H30  0.020
 GWO  plan-3  C09  0.020
 GWO  plan-3  C10  0.020
 GWO  plan-3  O31  0.020
 GWO  plan-3  OXT  0.020

