# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 06:59:51 2020
#   Inital geometry file: a 118 line input string
#   Ligand name: N-[(2S,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
 R00  R00  N-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine  peptide  47  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R00
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
 R00  N    N  NH2    0  -0.784  -2.5083   1.3224   0.9301
 R00  C1   C  CH1    0  -0.101  -2.2713   0.1894   0.0510
 R00  C2   C  CH1    0   0.068  -0.8990   0.1928  -0.6396
 R00  O1   O  OH1    0  -0.730  -0.7891   1.3134  -1.4796
 R00  C3   C  CH2    0  -0.509  -3.3949   0.1071  -0.9914
 R00  C4   C  CR6    0   0.162  -4.7406  -0.1516  -0.3792
 R00  C5   C  CR16   0  -0.305  -5.5840   0.8963  -0.0164
 R00  C6   C  CR16   0  -0.317  -5.1696  -1.4558  -0.1389
 R00  C7   C  CR16   0  -0.246  -6.8209   0.6508   0.5649
 R00  C8   C  CR16   0  -0.242  -6.4039  -1.7086   0.4459
 R00  C9   C  CR16   0  -0.277  -7.2353  -0.6543   0.8008
 R00  C10  C  CH2    0  -0.340   0.2483   0.1520   0.3653
 R00  N2   N  NH1    0  -0.616   1.5260   0.0748  -0.3252
 R00  C11  C  CH1    0  -0.174   2.5753   0.9236   0.1866
 R00  C    C  C      0   0.441   2.3037   2.4242  -0.0706
 R00  O    O  O      0  -0.596   1.3887   2.7411  -0.8681
 R00  C13  C  CH2    0  -0.523   3.9101   0.5610  -0.4869
 R00  C14  C  CR6    0   0.111   4.3400  -0.8547  -0.2193
 R00  C15  C  CR16   0  -0.314   4.1693  -1.8556  -1.1736
 R00  C16  C  CR16   0  -0.302   4.8998  -1.2012   1.0107
 R00  C17  C  CR16   0  -0.243   4.5446  -3.1676  -0.9090
 R00  C18  C  CR16   0  -0.241   5.2781  -2.5085   1.2790
 R00  C19  C  CR16   0  -0.273   5.1004  -3.4981   0.3188
 R00  OXT  O  OC    -1  -0.595   3.0498   3.2170   0.5266
 R00  H1   H  HNH2   0   0.344  -1.8807   1.2885   1.7240
 R00  H    H  HCH1   0   0.222  -2.3208  -0.7196   0.6636
 R00  H3   H  HCH1   0   0.167  -0.8373  -0.7346  -1.2369
 R00  H4   H  HOH1   0   0.457   0.0797   1.7481  -1.3051
 R00  H5   H  HCH2   0   0.238  -3.4170   1.0366  -1.5665
 R00  H6   H  HCH2   0   0.235  -3.1602  -0.6927  -1.6993
 R00  H7   H  HCR6   0   0.237  -5.2691   1.9165  -0.1965
 R00  H8   H  HCR6   0   0.240  -4.5310  -2.2870  -0.4179
 R00  H9   H  HCR6   0   0.248  -7.4630   1.4802   0.8343
 R00  H10  H  HCR6   0   0.249  -6.7188  -2.7299   0.6191
 R00  H11  H  HCR6   0   0.249  -8.1991  -0.8491   1.2537
 R00  H12  H  HCH2   0   0.215   0.2205   1.0558   0.9811
 R00  H13  H  HCH2   0   0.220   0.1013  -0.6892   1.0544
 R00  H14  H  HNH1   0   0.350   1.8350  -0.8870  -0.3467
 R00  H15  H  HCH1   0   0.198   2.7190   0.8090   1.2752
 R00  H16  H  HCH2   0   0.241   3.8171   0.7228  -1.5643
 R00  H17  H  HCH2   0   0.251   4.6716   1.2500  -0.1189
 R00  H18  H  HCR6   0   0.250   3.7400  -1.6027  -2.1363
 R00  H19  H  HCR6   0   0.246   5.0439  -0.4357   1.7649
 R00  H20  H  HCR6   0   0.253   4.4038  -3.9302  -1.6643
 R00  H21  H  HCR6   0   0.253   5.7162  -2.7575   2.2372
 R00  H22  H  HCR6   0   0.253   5.3961  -4.5181   0.5275
 R00  H2   H  HNH2   0   0.331  -2.2850   2.1771   0.4325

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
 R00  N    C1   single    1.453  0.020  1.453
 R00  N    H1   single    0.890  0.020  1.040
 R00  C1   C2   single    1.536  0.020  1.536
 R00  C1   C3   single    1.535  0.020  1.535
 R00  C1   H    single    0.970  0.020  1.090
 R00  C2   O1   single    1.405  0.020  1.405
 R00  C2   C10  single    1.526  0.020  1.526
 R00  C2   H3   single    0.970  0.020  1.090
 R00  O1   H4   single    0.850  0.020  0.980
 R00  C3   C4   single    1.501  0.020  1.501
 R00  C3   H5   single    0.970  0.020  1.090
 R00  C3   H6   single    0.970  0.020  1.090
 R00  C4   C5   aromatic  1.393  0.020  1.393
 R00  C4   C6   aromatic  1.394  0.020  1.394
 R00  C5   C7   aromatic  1.389  0.020  1.389
 R00  C5   H7   single    0.930  0.020  1.080
 R00  C6   C8   aromatic  1.389  0.020  1.389
 R00  C6   H8   single    0.930  0.020  1.080
 R00  C7   C9   aromatic  1.389  0.020  1.389
 R00  C7   H9   single    0.930  0.020  1.080
 R00  C8   C9   aromatic  1.389  0.020  1.389
 R00  C8   H10  single    0.930  0.020  1.080
 R00  C9   H11  single    0.930  0.020  1.080
 R00  C10  H12  single    0.970  0.020  1.090
 R00  C10  H13  single    0.970  0.020  1.090
 R00  C10  N2   single    1.454  0.020  1.454
 R00  N2   C11  single    1.443  0.020  1.443
 R00  N2   H14  single    0.890  0.020  1.040
 R00  C11  C    single    1.546  0.020  1.546
 R00  C11  C13  single    1.538  0.020  1.538
 R00  C11  H15  single    0.970  0.020  1.090
 R00  C    O    deloc     1.231  0.020  1.231
 R00  C    OXT  deloc     1.242  0.020  1.242
 R00  C13  C14  single    1.504  0.020  1.504
 R00  C13  H16  single    0.970  0.020  1.090
 R00  C13  H17  single    0.970  0.020  1.090
 R00  C14  C15  aromatic  1.393  0.020  1.393
 R00  C14  C16  aromatic  1.395  0.020  1.395
 R00  C15  C17  aromatic  1.390  0.020  1.390
 R00  C15  H18  single    0.930  0.020  1.080
 R00  C16  C18  aromatic  1.387  0.020  1.387
 R00  C16  H19  single    0.930  0.020  1.080
 R00  C17  C19  aromatic  1.388  0.020  1.388
 R00  C17  H20  single    0.930  0.020  1.080
 R00  C18  C19  aromatic  1.390  0.020  1.390
 R00  C18  H21  single    0.930  0.020  1.080
 R00  C19  H22  single    0.930  0.020  1.080
 R00  N    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
 R00  H2   N    H1   106.06  3.000
 R00  H2   N    C1   108.93  3.000
 R00  H1   N    C1   110.31  3.000
 R00  H    C1   C3   107.57  3.000
 R00  H    C1   C2   107.04  3.000
 R00  C3   C1   C2   110.41  3.000
 R00  H    C1   N    107.50  3.000
 R00  C3   C1   N    109.47  3.000
 R00  C2   C1   N    114.57  3.000
 R00  H3   C2   C10  106.96  3.000
 R00  H3   C2   O1   110.00  3.000
 R00  C10  C2   O1   110.88  3.000
 R00  H3   C2   C1   106.92  3.000
 R00  C10  C2   C1   112.06  3.000
 R00  O1   C2   C1   109.91  3.000
 R00  H4   O1   C2   108.33  3.000
 R00  H6   C3   H5   106.60  3.000
 R00  H6   C3   C4   109.29  3.000
 R00  H5   C3   C4   110.06  3.000
 R00  H6   C3   C1   108.77  3.000
 R00  H5   C3   C1   109.06  3.000
 R00  C4   C3   C1   112.87  3.000
 R00  C6   C4   C5   118.21  3.000
 R00  C6   C4   C3   120.50  3.000
 R00  C5   C4   C3   121.29  3.000
 R00  H7   C5   C7   119.69  3.000
 R00  H7   C5   C4   119.30  3.000
 R00  C7   C5   C4   121.01  3.000
 R00  H8   C6   C8   119.47  3.000
 R00  H8   C6   C4   119.44  3.000
 R00  C8   C6   C4   121.08  3.000
 R00  H9   C7   C9   120.02  3.000
 R00  H9   C7   C5   119.79  3.000
 R00  C9   C7   C5   120.19  3.000
 R00  H10  C8   C9   120.08  3.000
 R00  H10  C8   C6   119.82  3.000
 R00  C9   C8   C6   120.09  3.000
 R00  H11  C9   C8   120.22  3.000
 R00  H11  C9   C7   120.37  3.000
 R00  C8   C9   C7   119.41  3.000
 R00  H13  C10  H12  106.05  3.000
 R00  H13  C10  N2   112.03  3.000
 R00  H12  C10  N2   109.47  3.000
 R00  N2   C10  C2   110.45  3.000
 R00  H13  C10  C2   109.48  3.000
 R00  H12  C10  C2   109.24  3.000
 R00  H14  N2   C11  110.18  3.000
 R00  H14  N2   C10  109.23  3.000
 R00  C11  N2   C10  116.05  3.000
 R00  H15  C11  C13  107.11  3.000
 R00  H15  C11  C    106.72  3.000
 R00  C13  C11  C    107.96  3.000
 R00  H15  C11  N2   112.53  3.000
 R00  C13  C11  N2   109.69  3.000
 R00  C    C11  N2   112.58  3.000
 R00  OXT  C    O    125.64  3.000
 R00  OXT  C    C11  115.72  3.000
 R00  O    C    C11  118.62  3.000
 R00  H17  C13  H16  107.36  3.000
 R00  H17  C13  C14  109.58  3.000
 R00  H16  C13  C14  109.82  3.000
 R00  H17  C13  C11  108.01  3.000
 R00  H16  C13  C11  108.83  3.000
 R00  C14  C13  C11  113.09  3.000
 R00  C16  C14  C15  118.33  3.000
 R00  C16  C14  C13  120.36  3.000
 R00  C15  C14  C13  121.30  3.000
 R00  H18  C15  C17  119.74  3.000
 R00  H18  C15  C14  119.28  3.000
 R00  C17  C15  C14  120.97  3.000
 R00  H19  C16  C18  119.64  3.000
 R00  H19  C16  C14  119.42  3.000
 R00  C18  C16  C14  120.93  3.000
 R00  H20  C17  C19  120.11  3.000
 R00  H20  C17  C15  119.81  3.000
 R00  C19  C17  C15  120.09  3.000
 R00  H21  C18  C19  119.95  3.000
 R00  H21  C18  C16  119.89  3.000
 R00  C19  C18  C16  120.16  3.000
 R00  H22  C19  C18  120.18  3.000
 R00  H22  C19  C17  120.30  3.000
 R00  C18  C19  C17  119.52  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
 R00  CONST_01  C9   C7   C5   C4     0.00   0.0  0
 R00  CONST_02  C9   C8   C6   C4     0.00   0.0  0
 R00  CONST_03  C8   C6   C4   C5     0.00   0.0  0
 R00  CONST_04  C8   C9   C7   C5     0.00   0.0  0
 R00  CONST_05  C7   C5   C4   C6     0.00   0.0  0
 R00  CONST_06  C7   C9   C8   C6     0.00   0.0  0
 R00  CONST_07  C19  C17  C15  C14    0.00   0.0  0
 R00  CONST_08  C19  C18  C16  C14    0.00   0.0  0
 R00  CONST_09  C18  C16  C14  C15    0.00   0.0  0
 R00  CONST_10  C18  C19  C17  C15    0.00   0.0  0
 R00  CONST_11  C17  C15  C14  C16    0.00   0.0  0
 R00  CONST_12  C17  C19  C18  C16    0.00   0.0  0
 R00  CONST_13  C7   C5   C4   C3   180.00   0.0  0
 R00  CONST_14  C8   C6   C4   C3   180.00   0.0  0
 R00  CONST_15  C17  C15  C14  C13  180.00   0.0  0
 R00  CONST_16  C18  C16  C14  C13  180.00   0.0  0
 R00  CONST_17  H9   C7   C5   C4   180.00   0.0  0
 R00  CONST_18  H10  C8   C6   C4   180.00   0.0  0
 R00  CONST_19  H8   C6   C4   C5   180.00   0.0  0
 R00  CONST_20  H11  C9   C7   C5   180.00   0.0  0
 R00  CONST_21  H7   C5   C4   C6   180.00   0.0  0
 R00  CONST_22  H20  C17  C15  C14  180.00   0.0  0
 R00  CONST_23  H21  C18  C16  C14  180.00   0.0  0
 R00  CONST_24  H19  C16  C14  C15  180.00   0.0  0
 R00  CONST_25  H22  C19  C17  C15  180.00   0.0  0
 R00  CONST_26  H18  C15  C14  C16  180.00   0.0  0
 R00  Var_01    C5   C4   C3   C1    91.76  30.0  2
 R00  Var_02    C15  C14  C13  C11  101.69  30.0  2
 R00  Var_03    C11  N2   C10  C2   136.54  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
 R00  chir_01  C1   N   C2   C3   positiv
 R00  chir_02  C2   O1  C1   C10  positiv
 R00  chir_03  C11  N2  C13  C    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
 R00  plan-1  C3   0.020
 R00  plan-1  C4   0.020
 R00  plan-1  C5   0.020
 R00  plan-1  C6   0.020
 R00  plan-1  C7   0.020
 R00  plan-1  C8   0.020
 R00  plan-1  C9   0.020
 R00  plan-1  H7   0.020
 R00  plan-1  H8   0.020
 R00  plan-1  H9   0.020
 R00  plan-1  H10  0.020
 R00  plan-1  H11  0.020
 R00  plan-2  C13  0.020
 R00  plan-2  C14  0.020
 R00  plan-2  C15  0.020
 R00  plan-2  C16  0.020
 R00  plan-2  C17  0.020
 R00  plan-2  C18  0.020
 R00  plan-2  C19  0.020
 R00  plan-2  H18  0.020
 R00  plan-2  H19  0.020
 R00  plan-2  H20  0.020
 R00  plan-2  H21  0.020
 R00  plan-2  H22  0.020
 R00  plan-3  C11  0.020
 R00  plan-3  C    0.020
 R00  plan-3  O    0.020
 R00  plan-3  OXT  0.020

