# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 25 09:22:03 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  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_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  -0.785  -2.5684   1.6866   0.3017
 R00  C1   C  CH1   0  -0.093  -2.1286   0.3540  -0.0675
 R00  C2   C  CH1   0   0.008  -0.7445   0.2845  -0.7391
 R00  O1   O  OH1   0  -0.668  -0.7253   0.9869  -1.9647
 R00  C3   C  CH2   0  -0.517  -3.1860  -0.3064  -0.9611
 R00  C4   C  CR6   0   0.166  -4.4976  -0.4994  -0.2570
 R00  C5   C  CR16  0  -0.311  -5.5345   0.4207  -0.3877
 R00  C6   C  CR16  0  -0.315  -4.6963  -1.6033   0.5705
 R00  C7   C  CR16  0  -0.245  -6.7372   0.2429   0.2841
 R00  C8   C  CR16  0  -0.241  -5.8941  -1.7850   1.2490
 R00  C9   C  CR16  0  -0.277  -6.9209  -0.8602   1.1082
 R00  C10  C  CH2   0  -0.311   0.3575   0.7493   0.2020
 R00  N2   N  NH1   0  -0.598   1.6628   0.6380  -0.4182
 R00  C11  C  CH1   0  -0.172   2.7404   1.0973   0.4180
 R00  C    C  C     0   0.539   2.7806   2.6165   0.4304
 R00  O    O  O     0  -0.429   2.2747   3.3315  -0.3947
 R00  C13  C  CH2   0  -0.522   4.0944   0.5874  -0.1135
 R00  C14  C  CR6   0   0.096   4.1660  -0.9159  -0.1238
 R00  C15  C  CR16  0  -0.307   4.1422  -1.6238  -1.3226
 R00  C16  C  CR16  0  -0.294   4.2375  -1.6296   1.0724
 R00  C17  C  CR16  0  -0.241   4.1900  -3.0130  -1.3302
 R00  C18  C  CR16  0  -0.240   4.2837  -3.0157   1.0688
 R00  C19  C  CR16  0  -0.268   4.2592  -3.7124  -0.1341
 R00  OXT  O  OH1   0  -0.594   3.4818   3.0705   1.4635
 R00  H1   H  HNH2  0   0.350  -1.9708   2.0848   1.0138
 R00  H    H  HCH1  0   0.231  -2.0622  -0.2362   0.8538
 R00  H3   H  HCH1  0   0.217  -0.5549  -0.7686  -0.9862
 R00  H4   H  HOH1  0   0.443  -0.4404   1.8906  -1.7984
 R00  H5   H  HCH2  0   0.241  -3.3271   0.2982  -1.8609
 R00  H6   H  HCH2  0   0.242  -2.8057  -1.2765  -1.2935
 R00  H7   H  HCR6  0   0.238  -5.4032   1.2840  -1.0288
 R00  H8   H  HCR6  0   0.242  -3.9032  -2.3343   0.6837
 R00  H9   H  HCR6  0   0.250  -7.5330   0.9672   0.1633
 R00  H10  H  HCR6  0   0.250  -6.0271  -2.6516   1.8843
 R00  H11  H  HCR6  0   0.250  -7.8577  -1.0001   1.6325
 R00  H12  H  HCH2  0   0.219   0.1859   1.7968   0.4701
 R00  H13  H  HCH2  0   0.216   0.2846   0.1742   1.1380
 R00  H14  H  HNH1  0   0.356   1.8257  -0.3320  -0.6617
 R00  H15  H  HCH1  0   0.248   2.6401   0.7628   1.4638
 R00  H16  H  HCH2  0   0.263   4.2459   0.9720  -1.1246
 R00  H17  H  HCH2  0   0.274   4.8950   0.9911   0.5085
 R00  H18  H  HCR6  0   0.255   4.0912  -1.0825  -2.2604
 R00  H19  H  HCR6  0   0.251   4.2621  -1.0958   2.0159
 R00  H20  H  HCR6  0   0.257   4.1731  -3.5468  -2.2717
 R00  H21  H  HCR6  0   0.256   4.3430  -3.5552   2.0055
 R00  H22  H  HCR6  0   0.256   4.2966  -4.7939  -0.1371
 R00  HXT  H  HOH1  0   0.482   3.5411   4.0370   1.4266
 R00  H2   H  HNH2  0   0.333  -2.5271   2.3063  -0.4983

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    1.451  0.020  1.451
 R00  N    H1   single    0.890  0.020  1.040
 R00  C1   C2   single    1.540  0.020  1.540
 R00  C1   C3   single    1.534  0.020  1.534
 R00  C1   H    single    0.970  0.020  1.090
 R00  C2   O1   single    1.413  0.020  1.413
 R00  C2   C10  single    1.522  0.020  1.522
 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  1.392  0.020  1.392
 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    1.449  0.020  1.449
 R00  N2   C11  single    1.439  0.020  1.439
 R00  N2   H14  single    0.890  0.020  1.040
 R00  C11  C    single    1.520  0.020  1.520
 R00  C11  C13  single    1.541  0.020  1.541
 R00  C11  H15  single    0.970  0.020  1.090
 R00  C    O    double    1.231  0.020  1.231
 R00  C    OXT  single    1.329  0.020  1.329
 R00  C13  C14  single    1.505  0.020  1.505
 R00  C13  H16  single    0.970  0.020  1.090
 R00  C13  H17  single    0.970  0.020  1.090
 R00  C14  C15  aromatic  1.392  0.020  1.392
 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  1.387  0.020  1.387
 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  OXT  HXT  single    0.850  0.020  0.980
 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   106.93  3.000
 R00  H2   N    C1   110.40  3.000
 R00  H1   N    C1   111.20  3.000
 R00  H    C1   C3   107.43  3.000
 R00  H    C1   C2   106.73  3.000
 R00  C3   C1   C2   110.25  3.000
 R00  H    C1   N    107.40  3.000
 R00  C3   C1   N    109.55  3.000
 R00  C2   C1   N    115.14  3.000
 R00  H3   C2   C10  107.88  3.000
 R00  H3   C2   O1   106.22  3.000
 R00  C10  C2   O1   112.01  3.000
 R00  H3   C2   C1   107.25  3.000
 R00  C10  C2   C1   111.55  3.000
 R00  O1   C2   C1   111.60  3.000
 R00  H4   O1   C2   108.72  3.000
 R00  H6   C3   H5   106.57  3.000
 R00  H6   C3   C4   109.42  3.000
 R00  H5   C3   C4   110.14  3.000
 R00  H6   C3   C1   108.62  3.000
 R00  H5   C3   C1   109.29  3.000
 R00  C4   C3   C1   112.61  3.000
 R00  C6   C4   C5   118.22  3.000
 R00  C6   C4   C3   120.32  3.000
 R00  C5   C4   C3   121.45  3.000
 R00  H7   C5   C7   119.55  3.000
 R00  H7   C5   C4   119.46  3.000
 R00  C7   C5   C4   120.98  3.000
 R00  H8   C6   C8   119.45  3.000
 R00  H8   C6   C4   119.45  3.000
 R00  C8   C6   C4   121.11  3.000
 R00  H9   C7   C9   120.01  3.000
 R00  H9   C7   C5   119.79  3.000
 R00  C9   C7   C5   120.21  3.000
 R00  H10  C8   C9   120.11  3.000
 R00  H10  C8   C6   119.82  3.000
 R00  C9   C8   C6   120.07  3.000
 R00  H11  C9   C8   120.30  3.000
 R00  H11  C9   C7   120.29  3.000
 R00  C8   C9   C7   119.41  3.000
 R00  H13  C10  H12  106.33  3.000
 R00  H13  C10  N2   112.54  3.000
 R00  H12  C10  N2   108.62  3.000
 R00  N2   C10  C2   111.35  3.000
 R00  H13  C10  C2   108.56  3.000
 R00  H12  C10  C2   109.28  3.000
 R00  H14  N2   C11  108.95  3.000
 R00  H14  N2   C10  108.72  3.000
 R00  C11  N2   C10  113.65  3.000
 R00  H15  C11  C13  107.86  3.000
 R00  H15  C11  C    107.33  3.000
 R00  C13  C11  C    108.07  3.000
 R00  H15  C11  N2   112.72  3.000
 R00  C13  C11  N2   110.59  3.000
 R00  C    C11  N2   110.09  3.000
 R00  OXT  C    O    123.51  3.000
 R00  OXT  C    C11  111.22  3.000
 R00  O    C    C11  125.26  3.000
 R00  H17  C13  H16  107.19  3.000
 R00  H17  C13  C14  109.79  3.000
 R00  H16  C13  C14  109.81  3.000
 R00  H17  C13  C11  109.00  3.000
 R00  H16  C13  C11  108.94  3.000
 R00  C14  C13  C11  112.00  3.000
 R00  C16  C14  C15  118.63  3.000
 R00  C16  C14  C13  120.51  3.000
 R00  C15  C14  C13  120.85  3.000
 R00  H18  C15  C17  119.73  3.000
 R00  H18  C15  C14  119.46  3.000
 R00  C17  C15  C14  120.81  3.000
 R00  H19  C16  C18  119.57  3.000
 R00  H19  C16  C14  119.71  3.000
 R00  C18  C16  C14  120.72  3.000
 R00  H20  C17  C19  120.14  3.000
 R00  H20  C17  C15  119.81  3.000
 R00  C19  C17  C15  120.06  3.000
 R00  H21  C18  C19  119.99  3.000
 R00  H21  C18  C16  119.85  3.000
 R00  C19  C18  C16  120.16  3.000
 R00  H22  C19  C18  120.17  3.000
 R00  H22  C19  C17  120.21  3.000
 R00  C18  C19  C17  119.62  3.000
 R00  HXT  OXT  C    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
 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  CONST_27  HXT  OXT  C    C11  180.00   0.0  0
 R00  Var_01    C5   C4   C3   C1    96.04  30.0  2
 R00  Var_02    C15  C14  C13  C11  108.91  30.0  2
 R00  Var_03    C11  N2   C10  C2   178.51  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
 R00  plan-3  HXT  0.020

