# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 10:34:20 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-[(2S)-2-aminohexyl]-L-norleucine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCC[C@H](N)CN[C@@H](CCCC)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
 2A0  2A0  N-[(2S)-2-aminohexyl]-L-norleucine  peptide  41  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2A0
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
 2A0  N    N  NH2    0  -0.792  -1.5762   1.7017  -0.1125
 2A0  C1   C  CH1    0  -0.125  -1.8014   0.2819   0.1462
 2A0  C2   C  CH2    0  -0.233  -0.6247  -0.5119  -0.4100
 2A0  C3   C  CH2    0  -0.413  -3.1233  -0.2608  -0.4012
 2A0  C4   C  CH2    0  -0.414  -4.3606   0.3950   0.1978
 2A0  C5   C  CH2    0  -0.418  -5.6626  -0.1622  -0.3640
 2A0  C6   C  CH3    0  -0.663  -6.8971   0.4893   0.2430
 2A0  N2   N  NH1    0  -0.610   0.6215  -0.0819   0.1836
 2A0  C7   C  CH1    0  -0.156   1.7963  -0.6225  -0.4674
 2A0  C    C  C      0   0.393   1.9276  -2.1547  -0.2988
 2A0  O    O  O      0  -0.605   1.4030  -2.6828   0.6992
 2A0  C9   C  CH2    0  -0.430   3.0637   0.0222   0.1028
 2A0  C10  C  CH2    0  -0.423   3.1529   1.5346  -0.0728
 2A0  C11  C  CH2    0  -0.415   4.4871   2.1014   0.4004
 2A0  C12  C  CH3    0  -0.662   4.5708   3.6144   0.2563
 2A0  OXT  O  OC    -1  -0.625   2.6036  -2.7349  -1.1754
 2A0  H    H  HNH2   0   0.334  -1.7408   1.8926  -1.0954
 2A0  H1   H  HCH1   0   0.213  -1.8019   0.1540   1.2352
 2A0  H3   H  HCH2   0   0.213  -0.7790  -1.5725  -0.2014
 2A0  H4   H  HCH2   0   0.163  -0.6241  -0.4097  -1.5124
 2A0  H5   H  HCH2   0   0.205  -3.1362  -0.1371  -1.4913
 2A0  H6   H  HCH2   0   0.210  -3.1674  -1.3403  -0.2189
 2A0  H7   H  HCH2   0   0.208  -4.3496   0.2649   1.2860
 2A0  H8   H  HCH2   0   0.203  -4.3317   1.4752   0.0210
 2A0  H9   H  HCH2   0   0.211  -5.6734  -0.0271  -1.4501
 2A0  H10  H  HCH2   0   0.211  -5.6975  -1.2430  -0.1950
 2A0  H11  H  HCH3   0   0.226  -7.8156   0.0783  -0.1776
 2A0  H12  H  HCH3   0   0.216  -6.9321   0.3386   1.3237
 2A0  H13  H  HCH3   0   0.215  -6.9040   1.5661   0.0629
 2A0  H14  H  HNH1   0   0.336   0.6341   0.9293   0.1146
 2A0  H15  H  HCH1   0   0.163   1.7793  -0.4169  -1.5541
 2A0  H16  H  HCH2   0   0.207   3.1386  -0.2247   1.1679
 2A0  H17  H  HCH2   0   0.214   3.9270  -0.4388  -0.3855
 2A0  H18  H  HCH2   0   0.207   3.0039   1.7907  -1.1283
 2A0  H19  H  HCH2   0   0.206   2.3511   2.0353   0.4803
 2A0  H20  H  HCH2   0   0.210   4.6451   1.8254   1.4478
 2A0  H21  H  HCH2   0   0.211   5.2997   1.6307  -0.1615
 2A0  H22  H  HCH3   0   0.225   5.5342   3.9980   0.5944
 2A0  H23  H  HCH3   0   0.215   4.4400   3.9210  -0.7834
 2A0  H24  H  HCH3   0   0.216   3.7939   4.1077   0.8436
 2A0  H2   H  HNH2   0   0.350  -2.2480   2.2636   0.3945

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
 2A0  N    C1   single  1.461  0.020  1.461
 2A0  N    H    single  0.860  0.020  0.860
 2A0  C1   C2   single  1.525  0.020  1.525
 2A0  C1   C3   single  1.530  0.020  1.530
 2A0  C1   H1   single  0.970  0.020  1.090
 2A0  C2   H3   single  0.970  0.020  1.090
 2A0  C2   H4   single  0.970  0.020  1.090
 2A0  C2   N2   single  1.446  0.020  1.446
 2A0  C3   C4   single  1.523  0.020  1.523
 2A0  C3   H5   single  0.970  0.020  1.090
 2A0  C3   H6   single  0.970  0.020  1.090
 2A0  C4   C5   single  1.524  0.020  1.524
 2A0  C4   H7   single  0.970  0.020  1.090
 2A0  C4   H8   single  0.970  0.020  1.090
 2A0  C5   C6   single  1.522  0.020  1.522
 2A0  C5   H9   single  0.970  0.020  1.090
 2A0  C5   H10  single  0.970  0.020  1.090
 2A0  C6   H11  single  0.970  0.020  1.090
 2A0  C6   H12  single  0.970  0.020  1.090
 2A0  C6   H13  single  0.970  0.020  1.090
 2A0  N2   C7   single  1.448  0.020  1.448
 2A0  N2   H14  single  0.890  0.020  1.040
 2A0  C7   C    single  1.547  0.020  1.547
 2A0  C7   C9   single  1.532  0.020  1.532
 2A0  C7   H15  single  0.970  0.020  1.090
 2A0  C    O    deloc   1.231  0.020  1.231
 2A0  C    OXT  deloc   1.250  0.020  1.250
 2A0  C9   C10  single  1.525  0.020  1.525
 2A0  C9   H16  single  0.970  0.020  1.090
 2A0  C9   H17  single  0.970  0.020  1.090
 2A0  C10  C11  single  1.525  0.020  1.525
 2A0  C10  H18  single  0.970  0.020  1.090
 2A0  C10  H19  single  0.970  0.020  1.090
 2A0  C11  C12  single  1.522  0.020  1.522
 2A0  C11  H20  single  0.970  0.020  1.090
 2A0  C11  H21  single  0.970  0.020  1.090
 2A0  C12  H22  single  0.970  0.020  1.090
 2A0  C12  H23  single  0.970  0.020  1.090
 2A0  C12  H24  single  0.970  0.020  1.090
 2A0  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
 2A0  H2   N    H    105.86  3.000
 2A0  H2   N    C1   110.41  3.000
 2A0  H    N    C1   109.23  3.000
 2A0  H1   C1   C3   108.27  3.000
 2A0  H1   C1   C2   107.58  3.000
 2A0  C3   C1   C2   110.59  3.000
 2A0  H1   C1   N    106.82  3.000
 2A0  C3   C1   N    114.49  3.000
 2A0  C2   C1   N    108.82  3.000
 2A0  H4   C2   H3   106.26  3.000
 2A0  H4   C2   N2   112.39  3.000
 2A0  H3   C2   N2   109.41  3.000
 2A0  N2   C2   C1   111.14  3.000
 2A0  H4   C2   C1   108.40  3.000
 2A0  H3   C2   C1   109.08  3.000
 2A0  H6   C3   H5   106.02  3.000
 2A0  H6   C3   C4   109.04  3.000
 2A0  H5   C3   C4   109.43  3.000
 2A0  H6   C3   C1   108.94  3.000
 2A0  H5   C3   C1   109.00  3.000
 2A0  C4   C3   C1   114.10  3.000
 2A0  H8   C4   H7   106.09  3.000
 2A0  H8   C4   C5   108.89  3.000
 2A0  H7   C4   C5   109.34  3.000
 2A0  H8   C4   C3   109.87  3.000
 2A0  H7   C4   C3   109.35  3.000
 2A0  C5   C4   C3   113.06  3.000
 2A0  H10  C5   H9   105.96  3.000
 2A0  H10  C5   C6   109.59  3.000
 2A0  H9   C5   C6   109.56  3.000
 2A0  H10  C5   C4   109.36  3.000
 2A0  H9   C5   C4   109.22  3.000
 2A0  C6   C5   C4   112.92  3.000
 2A0  H13  C6   H12  107.41  3.000
 2A0  H13  C6   H11  107.62  3.000
 2A0  H12  C6   H11  107.63  3.000
 2A0  H13  C6   C5   111.19  3.000
 2A0  H12  C6   C5   111.20  3.000
 2A0  H11  C6   C5   111.59  3.000
 2A0  H14  N2   C7   109.38  3.000
 2A0  H14  N2   C2   106.23  3.000
 2A0  C7   N2   C2   113.81  3.000
 2A0  H15  C7   C9   107.47  3.000
 2A0  H15  C7   C    107.01  3.000
 2A0  C9   C7   C    107.82  3.000
 2A0  H15  C7   N2   111.10  3.000
 2A0  C9   C7   N2   110.29  3.000
 2A0  C    C7   N2   112.93  3.000
 2A0  OXT  C    O    126.38  3.000
 2A0  OXT  C    C7   115.42  3.000
 2A0  O    C    C7   118.14  3.000
 2A0  H17  C9   H16  106.56  3.000
 2A0  H17  C9   C10  108.68  3.000
 2A0  H16  C9   C10  109.35  3.000
 2A0  H17  C9   C7   108.03  3.000
 2A0  H16  C9   C7   108.88  3.000
 2A0  C10  C9   C7   115.01  3.000
 2A0  H19  C10  H18  106.26  3.000
 2A0  H19  C10  C11  108.29  3.000
 2A0  H18  C10  C11  109.32  3.000
 2A0  H19  C10  C9   110.63  3.000
 2A0  H18  C10  C9   109.54  3.000
 2A0  C11  C10  C9   112.59  3.000
 2A0  H21  C11  H20  106.01  3.000
 2A0  H21  C11  C12  109.76  3.000
 2A0  H20  C11  C12  109.47  3.000
 2A0  H21  C11  C10  109.30  3.000
 2A0  H20  C11  C10  109.24  3.000
 2A0  C12  C11  C10  112.84  3.000
 2A0  H24  C12  H23  107.47  3.000
 2A0  H24  C12  H22  107.63  3.000
 2A0  H23  C12  H22  107.60  3.000
 2A0  H24  C12  C11  111.05  3.000
 2A0  H23  C12  C11  111.26  3.000
 2A0  H22  C12  C11  111.64  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
 2A0  Var_01  C7   N2   C2   C1   -169.55  30.0  3
 2A0  Var_02  C5   C4   C3   C1    179.97  30.0  3
 2A0  Var_03  C6   C5   C4   C3    179.64  30.0  3
 2A0  Var_04  C11  C10  C9   C7   -174.86  30.0  3
 2A0  Var_05  C12  C11  C10  C9   -178.73  30.0  3
 2A0  Var_06  H11  C6   C5   C4    179.72  30.0  3
 2A0  Var_07  H22  C12  C11  C10  -179.66  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
 2A0  chir_01  C1  N   C2  C3  positiv
 2A0  chir_02  C7  N2  C9  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
 2A0  plan-1  C7   0.020
 2A0  plan-1  C    0.020
 2A0  plan-1  O    0.020
 2A0  plan-1  OXT  0.020

