I1C
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C3 | doub | 1.21Å | 1.26Å | |
| O2 | C2 | doub | 1.22Å | 1.23Å | |
| CA3 | C3 | sing | 1.51Å | 1.46Å | |
| CA3 | N3 | sing | 1.47Å | 1.45Å | |
| C2 | N3 | sing | 1.35Å | 1.42Å | |
| C2 | CA2 | sing | 1.47Å | 1.48Å | |
| N3 | C1 | sing | 1.37Å | 1.43Å | |
| N1 | CA1 | sing | 1.47Å | 1.43Å | |
| CA2 | CB2 | doub | 1.38Å | 1.38Å | |
| CA2 | N2 | sing | 1.37Å | 1.39Å | |
| CB2 | CG2 | sing | 1.46Å | 1.41Å | |
| C1 | CA1 | sing | 1.51Å | 1.48Å | |
| C1 | N2 | doub | 1.30Å | 1.33Å | |
| CD2 | CG2 | sing | 1.40Å | 1.47Å | Aromatic |
| CD2 | CE2 | doub | 1.37Å | 1.41Å | Aromatic |
| CA1 | CB1 | sing | 1.53Å | 1.56Å | |
| CG2 | CD1 | doub | 1.40Å | 1.48Å | Aromatic |
| CE2 | CZ | sing | 1.39Å | 1.48Å | Aromatic |
| CD1 | CE1 | sing | 1.38Å | 1.39Å | Aromatic |
| CB1 | OG1 | sing | 1.43Å | 1.43Å | |
| CB1 | CG1 | sing | 1.53Å | 1.53Å | |
| CZ | CE1 | doub | 1.39Å | 1.48Å | Aromatic |
| CZ | OH | sing | 1.36Å | 1.27Å | |
| CE1 | I | sing | 2.09Å | 2.06Å | |
| CB1 | H1 | sing | 1.09Å | 1.10Å | |
| CB2 | H11 | sing | 1.08Å | 1.08Å | |
| CG1 | H3 | sing | 1.09Å | 1.10Å | |
| CG1 | H4 | sing | 1.09Å | 1.10Å | |
| CG1 | H5 | sing | 1.09Å | 1.10Å | |
| OG1 | H6 | sing | 0.97Å | 0.95Å | |
| CD1 | H7 | sing | 1.08Å | 1.08Å | |
| CD2 | H8 | sing | 1.08Å | 1.08Å | |
| CE2 | H9 | sing | 1.08Å | 1.08Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | OXT | sing | 1.34Å | 1.35Å | |
| OH | H10 | sing | 0.97Å | 0.95Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C3 | CA3 | 118.0° | 120.1° |
| O3 | C3 | OXT | 125.3° | 120.0° |
| O2 | C2 | N3 | 125.1° | 127.4° |
| O2 | C2 | CA2 | 132.0° | 127.4° |
| C3 | CA3 | N3 | 117.9° | 109.4° |
| C3 | CA3 | HA31 | 107.3° | 109.5° |
| C3 | CA3 | HA32 | 107.3° | 109.5° |
| CA3 | C3 | OXT | 114.4° | 120.0° |
| CA3 | N3 | C2 | 127.0° | 125.8° |
| CA3 | N3 | C1 | 126.1° | 125.8° |
| N3 | CA3 | HA31 | 107.3° | 109.5° |
| N3 | CA3 | HA32 | 107.3° | 109.5° |
| N3 | C2 | CA2 | 102.9° | 105.2° |
| C2 | N3 | C1 | 107.0° | 108.4° |
| C2 | CA2 | CB2 | 119.1° | 127.1° |
| C2 | CA2 | N2 | 111.2° | 105.7° |
| N3 | C1 | CA1 | 121.7° | 124.3° |
| N3 | C1 | N2 | 113.2° | 111.3° |
| N1 | CA1 | C1 | 106.5° | 109.4° |
| N1 | CA1 | CB1 | 110.6° | 109.5° |
| N1 | CA1 | HA1 | 110.4° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CB2 | CA2 | N2 | 129.7° | 127.1° |
| CA2 | CB2 | CG2 | 131.1° | 120.0° |
| CA2 | CB2 | H11 | 114.5° | 120.0° |
| CA2 | N2 | C1 | 105.8° | 109.3° |
| CB2 | CG2 | CD2 | 122.1° | 120.1° |
| CB2 | CG2 | CD1 | 120.7° | 120.1° |
| CG2 | CB2 | H11 | 114.4° | 120.0° |
| CA1 | C1 | N2 | 125.1° | 124.4° |
| C1 | CA1 | CB1 | 111.1° | 109.4° |
| C1 | CA1 | HA1 | 109.6° | 109.5° |
| CG2 | CD2 | CE2 | 121.7° | 120.0° |
| CD2 | CG2 | CD1 | 117.2° | 119.7° |
| CG2 | CD2 | H8 | 119.2° | 120.0° |
| CD2 | CE2 | CZ | 122.1° | 120.3° |
| CE2 | CD2 | H8 | 119.1° | 120.0° |
| CD2 | CE2 | H9 | 118.9° | 119.9° |
| CA1 | CB1 | OG1 | 113.2° | 109.5° |
| CA1 | CB1 | CG1 | 111.9° | 109.4° |
| CA1 | CB1 | H1 | 107.7° | 109.5° |
| CB1 | CA1 | HA1 | 108.6° | 109.5° |
| CG2 | CD1 | CE1 | 120.0° | 119.7° |
| CG2 | CD1 | H7 | 120.0° | 120.1° |
| CE2 | CZ | CE1 | 114.4° | 120.3° |
| CE2 | CZ | OH | 123.2° | 119.9° |
| CZ | CE2 | H9 | 118.9° | 119.8° |
| CD1 | CE1 | CZ | 124.6° | 120.0° |
| CD1 | CE1 | I | 117.7° | 120.0° |
| CE1 | CD1 | H7 | 120.0° | 120.1° |
| OG1 | CB1 | CG1 | 106.4° | 109.4° |
| OG1 | CB1 | H1 | 109.4° | 109.5° |
| CB1 | OG1 | H6 | 109.5° | 114.1° |
| CG1 | CB1 | H1 | 108.1° | 109.5° |
| CB1 | CG1 | H3 | 109.5° | 109.4° |
| CB1 | CG1 | H4 | 109.5° | 109.5° |
| CB1 | CG1 | H5 | 109.5° | 109.5° |
| CE1 | CZ | OH | 122.3° | 119.8° |
| CZ | CE1 | I | 117.7° | 120.0° |
| CZ | OH | H10 | 109.5° | 114.0° |
| H3 | CG1 | H4 | 109.4° | 109.5° |
| H3 | CG1 | H5 | 109.5° | 109.5° |
| H4 | CG1 | H5 | 109.5° | 109.5° |
| HA31 | CA3 | HA32 | 109.4° | 109.5° |
| H | N1 | H2 | 109.5° | 111.1° |
| C3 | OXT | HXT | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C3 | CA3 | OXT | 163.9° | 179.9° |
| O3 | C3 | CA3 | N3 | 139.5° | 0.0° |
| O3 | C3 | CA3 | HA31 | 99.3° | 120.0° |
| O3 | C3 | CA3 | HA32 | 18.3° | 120.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O2 | C2 | N3 | CA3 | 0.8° | 0.0° |
| O2 | C2 | N3 | CA2 | 179.8° | 180.0° |
| O2 | C2 | N3 | C1 | 179.6° | 179.9° |
| O2 | C2 | CA2 | CB2 | 0.0° | 0.0° |
| O2 | C2 | CA2 | N2 | 179.9° | 180.0° |
| C3 | CA3 | N3 | HA31 | 121.2° | 120.0° |
| C3 | CA3 | N3 | HA32 | 121.2° | 120.0° |
| C3 | CA3 | N3 | C2 | 85.9° | 90.0° |
| C3 | CA3 | N3 | C1 | 93.6° | 90.2° |
| C3 | CA3 | HA31 | HA32 | 116.2° | 120.0° |
| CA3 | C3 | OXT | HXT | 162.6° | 180.0° |
| CA3 | N3 | C2 | C1 | 179.6° | 179.8° |
| CA3 | N3 | C2 | CA2 | 179.4° | 180.0° |
| CA3 | N3 | C1 | CA1 | 0.1° | 0.1° |
| CA3 | N3 | C1 | N2 | 178.9° | 179.9° |
| N3 | CA3 | HA31 | HA32 | 116.2° | 120.0° |
| N3 | CA3 | C3 | OXT | 24.4° | 180.0° |
| N3 | C2 | CA2 | CB2 | 179.7° | 180.0° |
| N3 | C2 | CA2 | N2 | 0.3° | 0.0° |
| C2 | N3 | C1 | CA1 | 179.5° | 180.0° |
| C2 | N3 | C1 | N2 | 0.7° | 0.3° |
| C2 | N3 | CA3 | HA31 | 152.9° | 30.0° |
| C2 | N3 | CA3 | HA32 | 35.3° | 150.0° |
| CA2 | C2 | N3 | C1 | 0.2° | 0.2° |
| C2 | CA2 | CB2 | N2 | 179.9° | 180.0° |
| C2 | CA2 | CB2 | CG2 | 165.7° | 174.8° |
| C2 | CA2 | N2 | C1 | 0.7° | 0.1° |
| C2 | CA2 | CB2 | H11 | 14.3° | 5.2° |
| N3 | C1 | CA1 | N1 | 81.3° | 144.7° |
| N3 | C1 | N2 | CA2 | 0.8° | 0.2° |
| N3 | C1 | CA1 | N2 | 178.7° | 179.7° |
| N3 | C1 | CA1 | CB1 | 158.2° | 95.3° |
| N3 | C1 | CA1 | HA1 | 38.1° | 24.7° |
| C1 | N3 | CA3 | HA31 | 27.6° | 149.8° |
| C1 | N3 | CA3 | HA32 | 145.2° | 29.8° |
| N1 | CA1 | C1 | CB1 | 120.5° | 120.0° |
| N1 | CA1 | C1 | HA1 | 119.5° | 120.0° |
| N1 | CA1 | C1 | N2 | 100.0° | 35.0° |
| N1 | CA1 | CB1 | HA1 | 121.3° | 120.1° |
| N1 | CA1 | CB1 | OG1 | 64.9° | 64.9° |
| N1 | CA1 | CB1 | CG1 | 55.3° | 55.0° |
| N1 | CA1 | CB1 | H1 | 174.1° | 175.1° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| CA2 | CB2 | CG2 | H11 | 180.0° | 180.0° |
| CB2 | CA2 | N2 | C1 | 179.4° | 179.8° |
| CA2 | CB2 | CG2 | CD2 | 151.8° | 173.7° |
| CA2 | CB2 | CG2 | CD1 | 27.1° | 6.0° |
| N2 | CA2 | CB2 | CG2 | 14.4° | 5.2° |
| CA2 | N2 | C1 | CA1 | 179.6° | 180.0° |
| N2 | CA2 | CB2 | H11 | 165.6° | 174.8° |
| CB2 | CG2 | CD2 | CD1 | 178.9° | 179.7° |
| CB2 | CG2 | CD2 | CE2 | 179.6° | 180.0° |
| CB2 | CG2 | CD1 | CE1 | 179.8° | 180.0° |
| CB2 | CG2 | CD1 | H7 | 0.2° | 0.0° |
| CB2 | CG2 | CD2 | H8 | 0.4° | 0.0° |
| C1 | CA1 | CB1 | HA1 | 120.7° | 120.0° |
| C1 | CA1 | CB1 | OG1 | 53.2° | 55.0° |
| C1 | CA1 | CB1 | CG1 | 173.4° | 175.0° |
| C1 | CA1 | CB1 | H1 | 67.9° | 65.0° |
| C1 | CA1 | N1 | H | 180.0° | 64.0° |
| C1 | CA1 | N1 | H2 | 60.0° | 60.0° |
| N2 | C1 | CA1 | CB1 | 20.5° | 85.0° |
| N2 | C1 | CA1 | HA1 | 140.6° | 155.0° |
| CG2 | CD2 | CE2 | H8 | 180.0° | 179.9° |
| CG2 | CD2 | CE2 | CZ | 1.4° | 0.0° |
| CD2 | CG2 | CD1 | CE1 | 1.3° | 0.3° |
| CD2 | CG2 | CB2 | H11 | 28.2° | 6.3° |
| CD2 | CG2 | CD1 | H7 | 178.7° | 179.7° |
| CG2 | CD2 | CE2 | H9 | 178.7° | 179.9° |
| CE2 | CD2 | CG2 | CD1 | 1.4° | 0.3° |
| CD2 | CE2 | CZ | H9 | 180.0° | 179.9° |
| CD2 | CE2 | CZ | CE1 | 1.0° | 0.3° |
| CD2 | CE2 | CZ | OH | 179.9° | 180.0° |
| CA1 | CB1 | OG1 | CG1 | 123.3° | 119.9° |
| CA1 | CB1 | OG1 | H1 | 120.1° | 120.0° |
| CA1 | CB1 | CG1 | H1 | 118.4° | 120.0° |
| CA1 | CB1 | CG1 | H3 | 180.0° | 180.0° |
| CA1 | CB1 | CG1 | H4 | 60.0° | 60.0° |
| CA1 | CB1 | CG1 | H5 | 60.0° | 60.0° |
| CA1 | CB1 | OG1 | H6 | 180.0° | 60.0° |
| CB1 | CA1 | N1 | H | 59.2° | 176.0° |
| CB1 | CA1 | N1 | H2 | 179.2° | 60.0° |
| CG2 | CD1 | CE1 | H7 | 180.0° | 180.0° |
| CG2 | CD1 | CE1 | CZ | 1.1° | 0.0° |
| CG2 | CD1 | CE1 | I | 179.4° | 180.0° |
| CD1 | CG2 | CB2 | H11 | 152.9° | 174.0° |
| CD1 | CG2 | CD2 | H8 | 178.6° | 179.8° |
| CE2 | CZ | CE1 | CD1 | 0.9° | 0.4° |
| CE2 | CZ | CE1 | OH | 178.9° | 179.7° |
| CE2 | CZ | CE1 | I | 179.6° | 179.7° |
| CZ | CE2 | CD2 | H8 | 178.7° | 179.9° |
| CE2 | CZ | OH | H10 | 180.0° | 90.0° |
| CD1 | CE1 | CZ | I | 179.5° | 179.9° |
| CD1 | CE1 | CZ | OH | 179.8° | 180.0° |
| OG1 | CB1 | CG1 | H1 | 117.5° | 120.0° |
| OG1 | CB1 | CG1 | H3 | 55.9° | 60.1° |
| OG1 | CB1 | CG1 | H4 | 175.9° | 180.0° |
| OG1 | CB1 | CG1 | H5 | 64.0° | 60.0° |
| OG1 | CB1 | CA1 | HA1 | 173.9° | 175.0° |
| CB1 | CG1 | H3 | H4 | 120.0° | 120.0° |
| CB1 | CG1 | H3 | H5 | 120.0° | 120.1° |
| CB1 | CG1 | H4 | H5 | 120.0° | 120.0° |
| CG1 | CB1 | OG1 | H6 | 56.7° | 59.9° |
| CG1 | CB1 | CA1 | HA1 | 65.9° | 65.1° |
| CZ | CE1 | CD1 | H7 | 179.0° | 179.9° |
| CE1 | CZ | CE2 | H9 | 179.0° | 179.7° |
| CE1 | CZ | OH | H10 | 1.2° | 90.3° |
| OH | CZ | CE1 | I | 0.7° | 0.1° |
| OH | CZ | CE2 | H9 | 0.1° | 0.1° |
| I | CE1 | CD1 | H7 | 0.6° | 0.0° |
| H1 | CB1 | CG1 | H3 | 61.5° | 60.0° |
| H1 | CB1 | CG1 | H4 | 58.4° | 60.0° |
| H1 | CB1 | CG1 | H5 | 178.5° | 180.0° |
| H1 | CB1 | OG1 | H6 | 59.9° | 180.0° |
| H1 | CB1 | CA1 | HA1 | 52.8° | 55.0° |
| H3 | CG1 | H4 | H5 | 120.0° | 120.0° |
| H8 | CD2 | CE2 | H9 | 1.3° | 0.0° |
| HA1 | CA1 | N1 | H | 61.1° | 56.0° |
| HA1 | CA1 | N1 | H2 | 58.9° | 180.0° |
| HA31 | CA3 | C3 | OXT | 96.8° | 60.0° |
| HA32 | CA3 | C3 | OXT | 145.7° | 60.0° |
