IIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CB1 | OG1 | sing | 1.43Å | 1.40Å | |
| CB1 | CA1 | sing | 1.53Å | 1.53Å | |
| N1 | CA1 | sing | 1.47Å | 1.44Å | |
| CA1 | C1 | sing | 1.53Å | 1.48Å | |
| CE1 | ND1 | sing | 1.35Å | 1.34Å | Aromatic |
| CE1 | NE2 | doub | 1.30Å | 1.34Å | Aromatic |
| ND1 | CG2 | sing | 1.37Å | 1.39Å | Aromatic |
| C1 | N2 | sing | 1.47Å | 1.44Å | |
| C1 | N3 | sing | 1.47Å | 1.38Å | |
| N2 | CA2 | doub | 1.28Å | 1.43Å | |
| NE2 | CD2 | sing | 1.34Å | 1.38Å | Aromatic |
| CG2 | CD2 | doub | 1.35Å | 1.38Å | Aromatic |
| CG2 | CB2 | sing | 1.51Å | 1.50Å | |
| N3 | CA3 | sing | 1.46Å | 1.45Å | |
| N3 | C2 | sing | 1.35Å | 1.44Å | |
| CA2 | CB2 | sing | 1.51Å | 1.35Å | |
| CA2 | C2 | sing | 1.48Å | 1.49Å | |
| CA3 | C3 | sing | 1.51Å | 1.52Å | |
| OXT | C3 | sing | 1.34Å | 1.32Å | |
| C3 | O3 | doub | 1.21Å | 1.22Å | |
| C2 | O2 | doub | 1.21Å | 1.20Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| HB21 | CB2 | sing | 1.09Å | 1.10Å | |
| CA1 | HA1 | sing | 1.09Å | 1.10Å | |
| N1 | H | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| OXT | HXT | sing | 0.97Å | 0.95Å | |
| CB1 | HB11 | sing | 1.09Å | 1.10Å | |
| CB1 | HB12 | sing | 1.09Å | 1.10Å | |
| OG1 | HG1 | sing | 0.97Å | 0.95Å | |
| CA3 | HA31 | sing | 1.09Å | 1.10Å | |
| CA3 | HA32 | sing | 1.09Å | 1.10Å | |
| CB2 | HB2 | sing | 1.09Å | 1.10Å | |
| ND1 | HD1 | sing | 0.97Å | 1.00Å | |
| CE1 | HE1 | sing | 1.08Å | 1.08Å | |
| CD2 | HD2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OG1 | CB1 | CA1 | 109.4° | 109.5° |
| OG1 | CB1 | HB11 | 109.5° | 109.5° |
| OG1 | CB1 | HB12 | 109.5° | 109.5° |
| CB1 | OG1 | HG1 | 109.5° | 114.0° |
| CB1 | CA1 | N1 | 110.0° | 109.5° |
| CB1 | CA1 | C1 | 119.1° | 109.5° |
| CB1 | CA1 | HA1 | 102.5° | 109.5° |
| CA1 | CB1 | HB11 | 109.5° | 109.5° |
| CA1 | CB1 | HB12 | 109.6° | 109.5° |
| N1 | CA1 | C1 | 111.0° | 109.5° |
| N1 | CA1 | HA1 | 112.2° | 109.5° |
| CA1 | N1 | H | 109.5° | 111.0° |
| CA1 | N1 | H2 | 109.5° | 111.0° |
| CA1 | C1 | N2 | 125.0° | 110.1° |
| CA1 | C1 | N3 | 127.4° | 110.1° |
| CA1 | C1 | H1 | 25.8° | 110.1° |
| C1 | CA1 | HA1 | 101.3° | 109.4° |
| ND1 | CE1 | NE2 | 109.9° | 108.7° |
| CE1 | ND1 | CG2 | 107.1° | 107.2° |
| CE1 | ND1 | HD1 | 126.4° | 126.4° |
| ND1 | CE1 | HE1 | 125.0° | 125.6° |
| CE1 | NE2 | CD2 | 108.8° | 109.3° |
| NE2 | CE1 | HE1 | 125.0° | 125.7° |
| ND1 | CG2 | CD2 | 107.8° | 106.8° |
| ND1 | CG2 | CB2 | 122.9° | 126.6° |
| CG2 | ND1 | HD1 | 126.5° | 126.4° |
| N2 | C1 | N3 | 107.4° | 106.4° |
| C1 | N2 | CA2 | 107.6° | 108.7° |
| N2 | C1 | H1 | 129.3° | 110.1° |
| C1 | N3 | CA3 | 123.2° | 126.9° |
| C1 | N3 | C2 | 112.8° | 106.2° |
| N3 | C1 | H1 | 117.8° | 110.1° |
| N2 | CA2 | CB2 | 123.6° | 125.0° |
| N2 | CA2 | C2 | 109.3° | 110.2° |
| NE2 | CD2 | CG2 | 106.3° | 108.0° |
| NE2 | CD2 | HD2 | 126.9° | 126.0° |
| CD2 | CG2 | CB2 | 129.3° | 126.6° |
| CG2 | CD2 | HD2 | 126.8° | 126.0° |
| CG2 | CB2 | CA2 | 122.9° | 109.5° |
| CG2 | CB2 | HB21 | 105.2° | 109.5° |
| CG2 | CB2 | HB2 | 102.1° | 109.5° |
| CA3 | N3 | C2 | 123.1° | 126.9° |
| N3 | CA3 | C3 | 116.3° | 109.5° |
| N3 | CA3 | HA31 | 107.3° | 109.5° |
| N3 | CA3 | HA32 | 105.7° | 109.5° |
| N3 | C2 | CA2 | 102.6° | 108.5° |
| N3 | C2 | O2 | 127.0° | 125.7° |
| CB2 | CA2 | C2 | 127.1° | 124.9° |
| CA2 | CB2 | HB21 | 105.2° | 109.5° |
| CA2 | CB2 | HB2 | 102.1° | 109.4° |
| CA2 | C2 | O2 | 128.7° | 125.7° |
| CA3 | C3 | OXT | 115.4° | 120.0° |
| CA3 | C3 | O3 | 121.4° | 120.0° |
| C3 | CA3 | HA31 | 107.2° | 109.5° |
| C3 | CA3 | HA32 | 105.7° | 109.4° |
| OXT | C3 | O3 | 123.1° | 120.0° |
| C3 | OXT | HXT | 109.5° | 116.9° |
| HB21 | CB2 | HB2 | 120.7° | 109.4° |
| H | N1 | H2 | 109.4° | 111.0° |
| HB11 | CB1 | HB12 | 109.3° | 109.4° |
| HA31 | CA3 | HA32 | 115.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OG1 | CB1 | CA1 | HB11 | 120.0° | 120.0° |
| OG1 | CB1 | CA1 | HB12 | 120.1° | 120.0° |
| OG1 | CB1 | CA1 | N1 | 179.8° | 65.0° |
| OG1 | CB1 | CA1 | C1 | 50.5° | 175.0° |
| OG1 | CB1 | CA1 | HA1 | 60.2° | 55.0° |
| OG1 | CB1 | HB11 | HB12 | 120.0° | 120.0° |
| CB1 | CA1 | N1 | C1 | 134.0° | 120.0° |
| CB1 | CA1 | N1 | HA1 | 113.4° | 120.0° |
| CB1 | CA1 | C1 | HA1 | 111.4° | 120.0° |
| CB1 | CA1 | C1 | N2 | 30.5° | 66.5° |
| CB1 | CA1 | C1 | N3 | 155.4° | 176.6° |
| CB1 | CA1 | C1 | H1 | 78.8° | 55.1° |
| CB1 | CA1 | N1 | H | 177.0° | 176.0° |
| CB1 | CA1 | N1 | H2 | 63.0° | 60.0° |
| CA1 | CB1 | HB11 | HB12 | 120.1° | 120.0° |
| CA1 | CB1 | OG1 | HG1 | 150.8° | 180.0° |
| N1 | CA1 | C1 | HA1 | 119.3° | 120.0° |
| N1 | CA1 | C1 | N2 | 98.8° | 53.5° |
| N1 | CA1 | C1 | N3 | 75.2° | 63.4° |
| N1 | CA1 | C1 | H1 | 151.9° | 175.1° |
| CA1 | N1 | H | H2 | 120.0° | 124.0° |
| N1 | CA1 | CB1 | HB11 | 60.2° | 55.0° |
| N1 | CA1 | CB1 | HB12 | 59.7° | 175.0° |
| CA1 | C1 | N2 | N3 | 175.1° | 119.2° |
| CA1 | C1 | N2 | H1 | 32.1° | 121.6° |
| CA1 | C1 | N3 | H1 | 28.6° | 121.5° |
| CA1 | C1 | N2 | CA2 | 174.0° | 119.2° |
| CA1 | C1 | N3 | CA3 | 1.5° | 60.8° |
| CA1 | C1 | N3 | C2 | 171.1° | 119.2° |
| C1 | CA1 | N1 | H | 49.0° | 64.0° |
| C1 | CA1 | N1 | H2 | 71.0° | 60.0° |
| C1 | CA1 | CB1 | HB11 | 69.5° | 65.0° |
| C1 | CA1 | CB1 | HB12 | 170.5° | 55.0° |
| ND1 | CE1 | NE2 | HE1 | 180.0° | 180.0° |
| CE1 | ND1 | CG2 | HD1 | 180.0° | 179.9° |
| ND1 | CE1 | NE2 | CD2 | 3.4° | 0.0° |
| CE1 | ND1 | CG2 | CD2 | 3.9° | 0.1° |
| CE1 | ND1 | CG2 | CB2 | 175.2° | 179.7° |
| NE2 | CE1 | ND1 | CG2 | 4.5° | 0.0° |
| CE1 | NE2 | CD2 | CG2 | 0.9° | 0.0° |
| NE2 | CE1 | ND1 | HD1 | 175.5° | 180.0° |
| CE1 | NE2 | CD2 | HD2 | 179.1° | 179.8° |
| ND1 | CG2 | CD2 | NE2 | 1.8° | 0.0° |
| ND1 | CG2 | CD2 | CB2 | 179.0° | 179.7° |
| ND1 | CG2 | CB2 | CA2 | 2.1° | 94.6° |
| ND1 | CG2 | CB2 | HB21 | 117.9° | 145.3° |
| ND1 | CG2 | CB2 | HB2 | 115.3° | 25.3° |
| CG2 | ND1 | CE1 | HE1 | 175.5° | 179.9° |
| ND1 | CG2 | CD2 | HD2 | 178.1° | 179.7° |
| N2 | C1 | N3 | H1 | 156.5° | 119.2° |
| N2 | C1 | N3 | CA3 | 173.5° | 180.0° |
| N2 | C1 | N3 | C2 | 3.8° | 0.0° |
| C1 | N2 | CA2 | CB2 | 179.1° | 180.0° |
| C1 | N2 | CA2 | C2 | 2.0° | 0.0° |
| N2 | C1 | CA1 | HA1 | 141.9° | 173.5° |
| N3 | C1 | N2 | CA2 | 1.0° | 0.0° |
| C1 | N3 | CA3 | C2 | 168.6° | 180.0° |
| C1 | N3 | C2 | CA2 | 4.9° | 0.0° |
| C1 | N3 | CA3 | C3 | 106.0° | 90.0° |
| C1 | N3 | C2 | O2 | 171.1° | 179.9° |
| N3 | C1 | CA1 | HA1 | 44.1° | 56.6° |
| C1 | N3 | CA3 | HA31 | 134.0° | 150.0° |
| C1 | N3 | CA3 | HA32 | 10.8° | 30.0° |
| N2 | CA2 | CB2 | CG2 | 2.4° | 0.0° |
| N2 | CA2 | C2 | N3 | 4.0° | 0.0° |
| N2 | CA2 | CB2 | C2 | 178.7° | 180.0° |
| N2 | CA2 | C2 | O2 | 169.9° | 179.9° |
| CA2 | N2 | C1 | H1 | 153.9° | 119.2° |
| N2 | CA2 | CB2 | HB21 | 117.6° | 120.0° |
| N2 | CA2 | CB2 | HB2 | 115.6° | 120.0° |
| NE2 | CD2 | CG2 | HD2 | 180.0° | 179.8° |
| NE2 | CD2 | CG2 | CB2 | 177.2° | 179.7° |
| CD2 | NE2 | CE1 | HE1 | 176.6° | 180.0° |
| CD2 | CG2 | CB2 | CA2 | 176.8° | 85.0° |
| CD2 | CG2 | CB2 | HB21 | 63.2° | 35.1° |
| CD2 | CG2 | CB2 | HB2 | 63.6° | 155.1° |
| CD2 | CG2 | ND1 | HD1 | 176.1° | 180.0° |
| CG2 | CB2 | CA2 | HB21 | 120.0° | 120.1° |
| CG2 | CB2 | CA2 | HB2 | 113.1° | 120.0° |
| CG2 | CB2 | CA2 | C2 | 176.3° | 180.0° |
| CG2 | CB2 | HB21 | HB2 | 114.5° | 120.0° |
| CB2 | CG2 | ND1 | HD1 | 4.8° | 0.3° |
| CB2 | CG2 | CD2 | HD2 | 2.8° | 0.1° |
| CA3 | N3 | C2 | CA2 | 174.5° | 180.0° |
| N3 | CA3 | C3 | HA31 | 120.0° | 120.0° |
| N3 | CA3 | C3 | HA32 | 116.8° | 120.0° |
| N3 | CA3 | C3 | OXT | 38.4° | 180.0° |
| N3 | CA3 | C3 | O3 | 144.7° | 0.0° |
| CA3 | N3 | C2 | O2 | 19.3° | 0.1° |
| CA3 | N3 | C1 | H1 | 30.1° | 60.7° |
| N3 | CA3 | HA31 | HA32 | 117.2° | 120.0° |
| N3 | C2 | CA2 | CB2 | 177.1° | 180.0° |
| N3 | C2 | CA2 | O2 | 165.9° | 179.9° |
| C2 | N3 | CA3 | C3 | 85.4° | 90.0° |
| C2 | N3 | C1 | H1 | 160.3° | 119.2° |
| C2 | N3 | CA3 | HA31 | 34.6° | 30.1° |
| C2 | N3 | CA3 | HA32 | 157.7° | 150.1° |
| CB2 | CA2 | C2 | O2 | 11.2° | 0.1° |
| CA2 | CB2 | HB21 | HB2 | 114.4° | 119.9° |
| C2 | CA2 | CB2 | HB21 | 63.7° | 59.9° |
| C2 | CA2 | CB2 | HB2 | 63.2° | 60.0° |
| CA3 | C3 | OXT | O3 | 176.9° | 179.9° |
| CA3 | C3 | OXT | HXT | 176.9° | 180.0° |
| C3 | CA3 | HA31 | HA32 | 117.2° | 120.0° |
| OXT | C3 | CA3 | HA31 | 158.4° | 60.0° |
| OXT | C3 | CA3 | HA32 | 78.5° | 60.0° |
| O3 | C3 | OXT | HXT | 0.0° | 0.0° |
| O3 | C3 | CA3 | HA31 | 24.7° | 120.1° |
| O3 | C3 | CA3 | HA32 | 98.5° | 120.0° |
| H1 | C1 | CA1 | HA1 | 32.6° | 64.9° |
| HA1 | CA1 | N1 | H | 63.6° | 56.0° |
| HA1 | CA1 | N1 | H2 | 176.4° | 180.0° |
| HA1 | CA1 | CB1 | HB11 | 179.7° | 175.0° |
| HA1 | CA1 | CB1 | HB12 | 59.8° | 65.0° |
| HB11 | CB1 | OG1 | HG1 | 89.2° | 60.0° |
| HB12 | CB1 | OG1 | HG1 | 30.8° | 60.0° |
| HD1 | ND1 | CE1 | HE1 | 4.5° | 0.0° |
