# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 28 08:01:18 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](Cc1ccccc1)[C@H](O)CN[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
 T00  T00  N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine  peptide  48  24  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T00
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
 T00  N1   N  NH2   0  -0.780  -2.5300   1.6911   0.2414
 T00  C1   C  CH1   0  -0.123  -2.1246   0.3415  -0.0997
 T00  C2   C  CH1   0   0.013  -0.7280   0.2390  -0.7433
 T00  O1   O  OH1   0  -0.662  -0.3777  -1.1054  -1.0163
 T00  C3   C  CH2   0  -0.516  -3.1845  -0.2889  -1.0131
 T00  C4   C  CR6   0   0.167  -4.5178  -0.4274  -0.3381
 T00  C5   C  CR16  0  -0.313  -5.5218   0.5222  -0.5081
 T00  C6   C  CR16  0  -0.313  -4.7697  -1.5115   0.5010
 T00  C7   C  CR16  0  -0.245  -6.7457   0.3910   0.1353
 T00  C8   C  CR16  0  -0.241  -5.9885  -1.6455   1.1527
 T00  C9   C  CR16  0  -0.276  -6.9829  -0.6926   0.9714
 T00  C10  C  CH2   0  -0.291   0.3483   0.9113   0.1024
 T00  N2   N  NH1   0  -0.604   1.6479   0.7651  -0.5218
 T00  C11  C  CH1   0  -0.168   2.7349   1.2805   0.2669
 T00  C12  C  C     0   0.538   2.7853   2.7958   0.1693
 T00  O2   O  O     0  -0.432   2.2952   3.4506  -0.7134
 T00  C13  C  CH2   0  -0.529   4.0807   0.7204  -0.2364
 T00  C14  C  CR6   0   0.102   4.1561  -0.7735  -0.0745
 T00  C15  C  CR16  0  -0.309   4.0104  -1.6269  -1.1650
 T00  C16  C  CR16  0  -0.295   4.3492  -1.3320   1.1888
 T00  C17  C  CR16  0  -0.241   4.0552  -3.0064  -0.9992
 T00  C18  C  CR16  0  -0.240   4.3953  -2.7076   1.3581
 T00  C19  C  CR16  0  -0.268   4.2473  -3.5505   0.2624
 T00  O3   O  OH1   0  -0.595   3.4761   3.3218   1.1750
 T00  H1   H  HNH2  0   0.354  -1.9351   2.0806   0.9601
 T00  H2   H  HCH1  0   0.230  -2.0990  -0.2323   0.8366
 T00  H3   H  HCH1  0   0.222  -0.7559   0.7382  -1.7192
 T00  H4   H  HOH1  0   0.444  -0.4186  -1.6039  -0.1919
 T00  H5   H  HCH2  0   0.238  -3.2798   0.3263  -1.9141
 T00  H6   H  HCH2  0   0.250  -2.8382  -1.2700  -1.3419
 T00  H7   H  HCR6  0   0.238  -5.3468   1.3701  -1.1591
 T00  H8   H  HCR6  0   0.242  -4.0020  -2.2640   0.6446
 T00  H9   H  HCR6  0   0.250  -7.5161   1.1366  -0.0166
 T00  H10  H  HCR6  0   0.250  -6.1635  -2.4970   1.7982
 T00  H11  H  HCR6  0   0.250  -7.9362  -0.7956   1.4741
 T00  H12  H  HCH2  0   0.226   0.1170   1.9743   0.1941
 T00  H13  H  HCH2  0   0.197   0.3240   0.4956   1.1259
 T00  H14  H  HNH1  0   0.354   1.8065  -0.2184  -0.7018
 T00  H15  H  HCH1  0   0.247   2.6419   1.0227   1.3351
 T00  H16  H  HCH2  0   0.264   4.2078   0.9933  -1.2865
 T00  H17  H  HCH2  0   0.273   4.8924   1.1915   0.3201
 T00  H18  H  HCR6  0   0.255   3.8639  -1.2122  -2.1557
 T00  H19  H  HCR6  0   0.250   4.4678  -0.6822   2.0486
 T00  H20  H  HCR6  0   0.256   3.9409  -3.6551  -1.8580
 T00  H21  H  HCR6  0   0.256   4.5511  -3.1231   2.3455
 T00  H22  H  HCR6  0   0.256   4.2839  -4.6243   0.3928
 T00  H23  H  HOH1  0   0.482   3.5419   4.2825   1.0670
 T00  H24  H  HNH2  0   0.339  -2.4507   2.2988  -0.5658

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
 T00  N1   C1   single    1.450  0.020  1.450
 T00  N1   H1   single    0.890  0.020  1.040
 T00  C1   C2   single    1.541  0.020  1.541
 T00  C1   C3   single    1.535  0.020  1.535
 T00  C1   H2   single    0.970  0.020  1.090
 T00  C2   O1   single    1.416  0.020  1.416
 T00  C2   C10  single    1.525  0.020  1.525
 T00  C2   H3   single    0.970  0.020  1.090
 T00  O1   H4   single    0.850  0.020  0.980
 T00  C3   C4   single    1.501  0.020  1.501
 T00  C3   H5   single    0.970  0.020  1.090
 T00  C3   H6   single    0.970  0.020  1.090
 T00  C4   C5   aromatic  1.392  0.020  1.392
 T00  C4   C6   aromatic  1.394  0.020  1.394
 T00  C5   C7   aromatic  1.389  0.020  1.389
 T00  C5   H7   single    0.930  0.020  1.080
 T00  C6   C8   aromatic  1.389  0.020  1.389
 T00  C6   H8   single    0.930  0.020  1.080
 T00  C7   C9   aromatic  1.389  0.020  1.389
 T00  C7   H9   single    0.930  0.020  1.080
 T00  C8   C9   aromatic  1.389  0.020  1.389
 T00  C8   H10  single    0.930  0.020  1.080
 T00  C9   H11  single    0.930  0.020  1.080
 T00  C10  H12  single    0.970  0.020  1.090
 T00  C10  H13  single    0.970  0.020  1.090
 T00  C10  N2   single    1.449  0.020  1.449
 T00  N2   C11  single    1.438  0.020  1.438
 T00  N2   H14  single    0.890  0.020  1.040
 T00  C11  C12  single    1.519  0.020  1.519
 T00  C11  C13  single    1.542  0.020  1.542
 T00  C11  H15  single    0.970  0.020  1.090
 T00  C12  O2   double    1.203  0.020  1.203
 T00  C12  O3   single    1.329  0.020  1.329
 T00  C13  C14  single    1.505  0.020  1.505
 T00  C13  H16  single    0.970  0.020  1.090
 T00  C13  H17  single    0.970  0.020  1.090
 T00  C14  C15  aromatic  1.392  0.020  1.392
 T00  C14  C16  aromatic  1.395  0.020  1.395
 T00  C15  C17  aromatic  1.390  0.020  1.390
 T00  C15  H18  single    0.930  0.020  1.080
 T00  C16  C18  aromatic  1.387  0.020  1.387
 T00  C16  H19  single    0.930  0.020  1.080
 T00  C17  C19  aromatic  1.387  0.020  1.387
 T00  C17  H20  single    0.930  0.020  1.080
 T00  C18  C19  aromatic  1.390  0.020  1.390
 T00  C18  H21  single    0.930  0.020  1.080
 T00  C19  H22  single    0.930  0.020  1.080
 T00  O3   H23  single    0.850  0.020  0.980
 T00  N1   H24  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
 T00  H24  N1   H1   106.81  3.000
 T00  H24  N1   C1   110.42  3.000
 T00  H1   N1   C1   111.18  3.000
 T00  H2   C1   C3   107.99  3.000
 T00  H2   C1   C2   107.47  3.000
 T00  C3   C1   C2   110.49  3.000
 T00  H2   C1   N1   106.99  3.000
 T00  C3   C1   N1   109.22  3.000
 T00  C2   C1   N1   114.43  3.000
 T00  H3   C2   C10  108.11  3.000
 T00  H3   C2   O1   105.49  3.000
 T00  C10  C2   O1   110.54  3.000
 T00  H3   C2   C1   108.56  3.000
 T00  C10  C2   C1   112.25  3.000
 T00  O1   C2   C1   111.58  3.000
 T00  H4   O1   C2   108.40  3.000
 T00  H6   C3   H5   106.55  3.000
 T00  H6   C3   C4   109.54  3.000
 T00  H5   C3   C4   110.16  3.000
 T00  H6   C3   C1   109.23  3.000
 T00  H5   C3   C1   108.60  3.000
 T00  C4   C3   C1   112.57  3.000
 T00  C6   C4   C5   118.27  3.000
 T00  C6   C4   C3   120.20  3.000
 T00  C5   C4   C3   121.51  3.000
 T00  H7   C5   C7   119.65  3.000
 T00  H7   C5   C4   119.39  3.000
 T00  C7   C5   C4   120.96  3.000
 T00  H8   C6   C8   119.49  3.000
 T00  H8   C6   C4   119.43  3.000
 T00  C8   C6   C4   121.08  3.000
 T00  H9   C7   C9   120.01  3.000
 T00  H9   C7   C5   119.80  3.000
 T00  C9   C7   C5   120.19  3.000
 T00  H10  C8   C9   120.10  3.000
 T00  H10  C8   C6   119.84  3.000
 T00  C9   C8   C6   120.06  3.000
 T00  H11  C9   C8   120.30  3.000
 T00  H11  C9   C7   120.26  3.000
 T00  C8   C9   C7   119.44  3.000
 T00  H13  C10  H12  106.49  3.000
 T00  H13  C10  N2   112.38  3.000
 T00  H12  C10  N2   108.93  3.000
 T00  N2   C10  C2   110.46  3.000
 T00  H13  C10  C2   109.41  3.000
 T00  H12  C10  C2   109.04  3.000
 T00  H14  N2   C11  109.10  3.000
 T00  H14  N2   C10  108.37  3.000
 T00  C11  N2   C10  113.91  3.000
 T00  H15  C11  C13  107.75  3.000
 T00  H15  C11  C12  107.35  3.000
 T00  C13  C11  C12  108.20  3.000
 T00  H15  C11  N2   112.56  3.000
 T00  C13  C11  N2   110.51  3.000
 T00  C12  C11  N2   110.31  3.000
 T00  O3   C12  O2   123.47  3.000
 T00  O3   C12  C11  111.31  3.000
 T00  O2   C12  C11  125.20  3.000
 T00  H17  C13  H16  107.21  3.000
 T00  H17  C13  C14  109.66  3.000
 T00  H16  C13  C14  110.22  3.000
 T00  H17  C13  C11  109.02  3.000
 T00  H16  C13  C11  108.94  3.000
 T00  C14  C13  C11  111.67  3.000
 T00  C16  C14  C15  118.58  3.000
 T00  C16  C14  C13  120.14  3.000
 T00  C15  C14  C13  121.27  3.000
 T00  H18  C15  C17  119.54  3.000
 T00  H18  C15  C14  119.70  3.000
 T00  C17  C15  C14  120.76  3.000
 T00  H19  C16  C18  119.61  3.000
 T00  H19  C16  C14  119.56  3.000
 T00  C18  C16  C14  120.83  3.000
 T00  H20  C17  C19  120.08  3.000
 T00  H20  C17  C15  119.78  3.000
 T00  C19  C17  C15  120.14  3.000
 T00  H21  C18  C19  120.10  3.000
 T00  H21  C18  C16  119.79  3.000
 T00  C19  C18  C16  120.11  3.000
 T00  H22  C19  C18  120.20  3.000
 T00  H22  C19  C17  120.22  3.000
 T00  C18  C19  C17  119.58  3.000
 T00  H23  O3   C12  110.09  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
 T00  CONST_01  C9   C7   C5   C4      0.00   0.0  0
 T00  CONST_02  C9   C8   C6   C4      0.00   0.0  0
 T00  CONST_03  C8   C6   C4   C5      0.00   0.0  0
 T00  CONST_04  C8   C9   C7   C5      0.00   0.0  0
 T00  CONST_05  C7   C5   C4   C6      0.00   0.0  0
 T00  CONST_06  C7   C9   C8   C6      0.00   0.0  0
 T00  CONST_07  C19  C17  C15  C14     0.00   0.0  0
 T00  CONST_08  C19  C18  C16  C14     0.00   0.0  0
 T00  CONST_09  C18  C16  C14  C15     0.00   0.0  0
 T00  CONST_10  C18  C19  C17  C15     0.00   0.0  0
 T00  CONST_11  C17  C15  C14  C16     0.00   0.0  0
 T00  CONST_12  C17  C19  C18  C16     0.00   0.0  0
 T00  CONST_13  C7   C5   C4   C3    180.00   0.0  0
 T00  CONST_14  C8   C6   C4   C3    180.00   0.0  0
 T00  CONST_15  C17  C15  C14  C13   180.00   0.0  0
 T00  CONST_16  C18  C16  C14  C13   180.00   0.0  0
 T00  CONST_17  H9   C7   C5   C4    180.00   0.0  0
 T00  CONST_18  H10  C8   C6   C4    180.00   0.0  0
 T00  CONST_19  H8   C6   C4   C5    180.00   0.0  0
 T00  CONST_20  H11  C9   C7   C5    180.00   0.0  0
 T00  CONST_21  H7   C5   C4   C6    180.00   0.0  0
 T00  CONST_22  H20  C17  C15  C14   180.00   0.0  0
 T00  CONST_23  H21  C18  C16  C14   180.00   0.0  0
 T00  CONST_24  H19  C16  C14  C15   180.00   0.0  0
 T00  CONST_25  H22  C19  C17  C15   180.00   0.0  0
 T00  CONST_26  H18  C15  C14  C16   180.00   0.0  0
 T00  CONST_27  H23  O3   C12  C11   180.00   0.0  0
 T00  Var_01    C5   C4   C3   C1     96.56  30.0  2
 T00  Var_02    C15  C14  C13  C11   104.23  30.0  2
 T00  Var_03    C11  N2   C10  C2   -175.32  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
 T00  chir_01  C1   N1  C2   C3   positiv
 T00  chir_02  C2   O1  C1   C10  negativ
 T00  chir_03  C11  N2  C13  C12  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
 T00  plan-1  C3   0.020
 T00  plan-1  C4   0.020
 T00  plan-1  C5   0.020
 T00  plan-1  C6   0.020
 T00  plan-1  C7   0.020
 T00  plan-1  C8   0.020
 T00  plan-1  C9   0.020
 T00  plan-1  H7   0.020
 T00  plan-1  H8   0.020
 T00  plan-1  H9   0.020
 T00  plan-1  H10  0.020
 T00  plan-1  H11  0.020
 T00  plan-2  C13  0.020
 T00  plan-2  C14  0.020
 T00  plan-2  C15  0.020
 T00  plan-2  C16  0.020
 T00  plan-2  C17  0.020
 T00  plan-2  C18  0.020
 T00  plan-2  C19  0.020
 T00  plan-2  H18  0.020
 T00  plan-2  H19  0.020
 T00  plan-2  H20  0.020
 T00  plan-2  H21  0.020
 T00  plan-2  H22  0.020
 T00  plan-3  C11  0.020
 T00  plan-3  C12  0.020
 T00  plan-3  O2   0.020
 T00  plan-3  O3   0.020
 T00  plan-3  H23  0.020

