354
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C2 | sing | 1.38Å | 1.41Å | |
| N2 | HN21 | sing | 0.97Å | 1.02Å | |
| N2 | HN22 | sing | 0.97Å | 1.02Å | |
| C2 | N1 | doub | 1.32Å | 1.39Å | Aromatic |
| C2 | N3 | sing | 1.33Å | 1.45Å | Aromatic |
| N1 | C8A | sing | 1.34Å | 1.45Å | Aromatic |
| C8A | C4A | doub | 1.42Å | 1.47Å | Aromatic |
| C8A | C8 | sing | 1.40Å | 1.43Å | Aromatic |
| C4A | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| C4A | C4 | sing | 1.42Å | 1.53Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.42Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.39Å | 1.44Å | Aromatic |
| C6 | S9 | sing | 1.81Å | 1.72Å | |
| C7 | C8 | doub | 1.36Å | 1.46Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å | |
| S9 | O91 | sing | 1.66Å | 1.60Å | |
| S9 | O9 | sing | 1.66Å | 1.56Å | |
| S9 | N10 | sing | 1.75Å | 1.70Å | |
| O91 | H91 | sing | 0.97Å | 0.95Å | |
| O9 | HO9 | sing | 0.97Å | 0.95Å | |
| N10 | C11 | sing | 1.40Å | 1.39Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | C16 | doub | 1.39Å | 1.44Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.44Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.44Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C15 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C14 | C13 | sing | 1.38Å | 1.46Å | Aromatic |
| C14 | C17 | sing | 1.51Å | 1.50Å | |
| C13 | C12 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.10Å | |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C17 | O17 | sing | 1.43Å | 1.25Å | |
| C17 | N | sing | 1.47Å | 1.38Å | |
| C17 | H17 | sing | 1.09Å | 1.11Å | |
| O17 | H1 | sing | 0.97Å | 0.95Å | |
| N | CA | sing | 1.47Å | 1.50Å | |
| N | HN | sing | 1.01Å | 1.02Å | |
| CA | CB | sing | 1.53Å | 1.56Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CA | HA | sing | 1.09Å | 1.12Å | |
| CB | CG | sing | 1.53Å | 1.56Å | |
| CB | HB1 | sing | 1.09Å | 1.12Å | |
| CB | HB2 | sing | 1.09Å | 1.12Å | |
| CG | CD | sing | 1.51Å | 1.52Å | |
| CG | HG1 | sing | 1.09Å | 1.11Å | |
| CG | HG2 | sing | 1.09Å | 1.11Å | |
| CD | OE1 | sing | 1.34Å | 1.22Å | |
| CD | OE2 | doub | 1.21Å | 1.36Å | |
| OE1 | HE1 | sing | 0.97Å | 0.95Å | |
| C | O | sing | 1.34Å | 1.39Å | |
| C | OT | doub | 1.21Å | 1.42Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C4 | O4 | sing | 1.35Å | 1.22Å | |
| C4 | N3 | doub | 1.32Å | 1.35Å | Aromatic |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N2 | HN21 | 107.8° | 120.0° |
| C2 | N2 | HN22 | 121.9° | 120.0° |
| N2 | C2 | N1 | 122.0° | 118.7° |
| N2 | C2 | N3 | 118.5° | 118.6° |
| HN21 | N2 | HN22 | 107.8° | 120.0° |
| N1 | C2 | N3 | 119.6° | 122.7° |
| C2 | N1 | C8A | 120.8° | 120.4° |
| C2 | N3 | C4 | 123.9° | 121.5° |
| N1 | C8A | C4A | 119.9° | 118.8° |
| N1 | C8A | C8 | 121.2° | 121.9° |
| C4A | C8A | C8 | 118.9° | 119.3° |
| C8A | C4A | C5 | 120.4° | 119.6° |
| C8A | C4A | C4 | 117.1° | 118.3° |
| C8A | C8 | C7 | 120.2° | 119.6° |
| C8A | C8 | H8 | 118.8° | 120.2° |
| C5 | C4A | C4 | 122.5° | 122.0° |
| C4A | C5 | C6 | 120.4° | 119.5° |
| C4A | C5 | H5 | 119.6° | 120.2° |
| C4A | C4 | O4 | 123.4° | 120.8° |
| C4A | C4 | N3 | 118.7° | 118.3° |
| C6 | C5 | H5 | 120.0° | 120.2° |
| C5 | C6 | C7 | 121.4° | 120.9° |
| C5 | C6 | S9 | 117.2° | 119.6° |
| C7 | C6 | S9 | 121.3° | 119.5° |
| C6 | C7 | C8 | 118.7° | 121.0° |
| C6 | C7 | H7 | 119.7° | 119.5° |
| C6 | S9 | O91 | 111.0° | 90.0° |
| C6 | S9 | O9 | 102.7° | 180.0° |
| C6 | S9 | N10 | 113.9° | 90.0° |
| C8 | C7 | H7 | 121.6° | 119.5° |
| C7 | C8 | H8 | 121.0° | 120.2° |
| O91 | S9 | O9 | 111.2° | 90.0° |
| O91 | S9 | N10 | 115.0° | 120.0° |
| S9 | O91 | H91 | 111.0° | 106.8° |
| O9 | S9 | N10 | 101.9° | 90.0° |
| S9 | O9 | HO9 | 102.7° | 106.8° |
| S9 | N10 | C11 | 130.0° | 120.0° |
| S9 | N10 | H10 | 105.1° | 120.0° |
| C11 | N10 | H10 | 105.1° | 120.0° |
| N10 | C11 | C16 | 118.3° | 120.1° |
| N10 | C11 | C12 | 120.9° | 120.0° |
| C16 | C11 | C12 | 120.8° | 119.8° |
| C11 | C16 | C15 | 119.7° | 119.9° |
| C11 | C16 | H16 | 120.1° | 120.0° |
| C11 | C12 | C13 | 120.4° | 119.9° |
| C11 | C12 | H12 | 120.8° | 120.0° |
| C15 | C16 | H16 | 120.3° | 120.0° |
| C16 | C15 | C14 | 119.9° | 120.1° |
| C16 | C15 | H15 | 119.2° | 119.9° |
| C14 | C15 | H15 | 121.0° | 120.0° |
| C15 | C14 | C13 | 119.0° | 120.1° |
| C15 | C14 | C17 | 119.1° | 119.9° |
| C13 | C14 | C17 | 121.9° | 119.9° |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C14 | C13 | H13 | 121.6° | 120.0° |
| C14 | C17 | O17 | 121.0° | 109.5° |
| C14 | C17 | N | 116.1° | 109.5° |
| C14 | C17 | H17 | 138.0° | 109.5° |
| C12 | C13 | H13 | 118.1° | 120.0° |
| C13 | C12 | H12 | 118.8° | 120.0° |
| O17 | C17 | N | 122.9° | 109.4° |
| O17 | C17 | H17 | 17.0° | 109.5° |
| C17 | O17 | H1 | 121.0° | 106.8° |
| N | C17 | H17 | 105.9° | 109.5° |
| C17 | N | CA | 130.0° | 106.7° |
| C17 | N | HN | 105.1° | 106.7° |
| CA | N | HN | 105.1° | 106.7° |
| N | CA | CB | 107.2° | 109.5° |
| N | CA | C | 109.9° | 109.5° |
| N | CA | HA | 112.8° | 109.5° |
| CB | CA | C | 115.1° | 109.5° |
| CB | CA | HA | 107.4° | 109.5° |
| CA | CB | CG | 117.4° | 109.5° |
| CA | CB | HB1 | 109.3° | 109.4° |
| CA | CB | HB2 | 109.4° | 109.5° |
| C | CA | HA | 104.5° | 109.5° |
| CA | C | O | 125.7° | 120.0° |
| CA | C | OT | 109.4° | 120.0° |
| CG | CB | HB1 | 109.4° | 109.4° |
| CG | CB | HB2 | 109.3° | 109.5° |
| CB | CG | CD | 113.7° | 109.5° |
| CB | CG | HG1 | 110.6° | 109.5° |
| CB | CG | HG2 | 110.6° | 109.5° |
| HB1 | CB | HB2 | 100.8° | 109.5° |
| CD | CG | HG1 | 110.7° | 109.4° |
| CD | CG | HG2 | 110.7° | 109.5° |
| CG | CD | OE1 | 122.6° | 120.0° |
| CG | CD | OE2 | 113.6° | 120.0° |
| HG1 | CG | HG2 | 99.6° | 109.4° |
| OE1 | CD | OE2 | 123.7° | 120.0° |
| CD | OE1 | HE1 | 122.6° | 120.0° |
| O | C | OT | 124.9° | 120.0° |
| C | O | HO | 125.7° | 120.0° |
| O4 | C4 | N3 | 117.9° | 120.8° |
| C4 | O4 | HO4 | 123.3° | 106.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N2 | HN21 | HN22 | 133.3° | 179.8° |
| N2 | C2 | N1 | N3 | 179.7° | 179.7° |
| N2 | C2 | N1 | C8A | 179.6° | 179.8° |
| N2 | C2 | N3 | C4 | 179.6° | 180.0° |
| HN21 | N2 | C2 | N1 | 54.7° | 179.8° |
| HN21 | N2 | C2 | N3 | 125.5° | 0.0° |
| HN22 | N2 | C2 | N1 | 180.0° | 0.5° |
| HN22 | N2 | C2 | N3 | 0.3° | 179.8° |
| C2 | N1 | C8A | C4A | 0.1° | 0.5° |
| C2 | N1 | C8A | C8 | 179.8° | 179.7° |
| N1 | C2 | N3 | C4 | 0.2° | 0.3° |
| N3 | C2 | N1 | C8A | 0.1° | 0.5° |
| C2 | N3 | C4 | C4A | 0.0° | 0.0° |
| C2 | N3 | C4 | O4 | 179.9° | 180.0° |
| N1 | C8A | C4A | C8 | 180.0° | 179.8° |
| N1 | C8A | C4A | C5 | 179.9° | 179.7° |
| N1 | C8A | C4A | C4 | 0.3° | 0.2° |
| N1 | C8A | C8 | C7 | 180.0° | 179.7° |
| N1 | C8A | C8 | H8 | 0.0° | 0.3° |
| C8A | C4A | C5 | C4 | 179.9° | 180.0° |
| C8A | C4A | C5 | C6 | 0.1° | 0.0° |
| C8A | C4A | C5 | H5 | 179.8° | 180.0° |
| C4A | C8A | C8 | C7 | 0.0° | 0.1° |
| C4A | C8A | C8 | H8 | 180.0° | 179.9° |
| C8A | C4A | C4 | O4 | 179.6° | 180.0° |
| C8A | C4A | C4 | N3 | 0.2° | 0.0° |
| C8 | C8A | C4A | C5 | 0.2° | 0.1° |
| C8 | C8A | C4A | C4 | 179.7° | 180.0° |
| C8A | C8 | C7 | C6 | 0.2° | 0.1° |
| C8A | C8 | C7 | H8 | 180.0° | 180.0° |
| C8A | C8 | C7 | H7 | 179.8° | 180.0° |
| C4A | C5 | C6 | H5 | 180.0° | 179.9° |
| C4A | C5 | C6 | C7 | 0.1° | 0.0° |
| C4A | C5 | C6 | S9 | 179.9° | 180.0° |
| C5 | C4A | C4 | O4 | 0.2° | 0.0° |
| C5 | C4A | C4 | N3 | 179.9° | 180.0° |
| C4 | C4A | C5 | C6 | 179.7° | 180.0° |
| C4 | C4A | C5 | H5 | 0.3° | 0.1° |
| C4A | C4 | O4 | N3 | 179.8° | 180.0° |
| C4A | C4 | O4 | HO4 | 180.0° | 90.0° |
| C5 | C6 | C7 | S9 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 0.2° | 0.1° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C5 | C6 | S9 | O91 | 1.9° | 37.4° |
| C5 | C6 | S9 | O9 | 117.1° | 82.8° |
| C5 | C6 | S9 | N10 | 133.6° | 157.4° |
| H5 | C5 | C6 | C7 | 179.9° | 179.9° |
| H5 | C5 | C6 | S9 | 0.1° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | H8 | 179.8° | 179.9° |
| C7 | C6 | S9 | O91 | 178.3° | 142.6° |
| C7 | C6 | S9 | O9 | 62.7° | 97.2° |
| C7 | C6 | S9 | N10 | 46.6° | 22.6° |
| S9 | C6 | C7 | C8 | 180.0° | 179.9° |
| S9 | C6 | C7 | H7 | 0.0° | 0.0° |
| C6 | S9 | O91 | O9 | 113.7° | 180.0° |
| C6 | S9 | O91 | N10 | 131.2° | 90.0° |
| C6 | S9 | O9 | N10 | 118.2° | 74.6° |
| C6 | S9 | O91 | H91 | 180.0° | 0.0° |
| C6 | S9 | O9 | HO9 | 180.0° | 160.2° |
| C6 | S9 | N10 | C11 | 71.7° | 156.7° |
| C6 | S9 | N10 | H10 | 53.5° | 23.4° |
| H7 | C7 | C8 | H8 | 0.2° | 0.0° |
| O91 | S9 | O9 | N10 | 123.0° | 120.0° |
| O91 | S9 | O9 | HO9 | 61.2° | 154.4° |
| O91 | S9 | N10 | C11 | 58.0° | 113.3° |
| O91 | S9 | N10 | H10 | 176.7° | 66.6° |
| O9 | S9 | O91 | H91 | 66.3° | 180.0° |
| O9 | S9 | N10 | C11 | 178.4° | 23.3° |
| O9 | S9 | N10 | H10 | 56.3° | 156.6° |
| N10 | S9 | O91 | H91 | 48.8° | 90.0° |
| N10 | S9 | O9 | HO9 | 61.8° | 85.6° |
| S9 | N10 | C11 | H10 | 125.3° | 179.9° |
| S9 | N10 | C11 | C16 | 160.2° | 76.0° |
| S9 | N10 | C11 | C12 | 20.7° | 104.3° |
| N10 | C11 | C16 | C12 | 179.1° | 179.7° |
| N10 | C11 | C16 | C15 | 179.1° | 180.0° |
| N10 | C11 | C16 | H16 | 0.9° | 0.1° |
| N10 | C11 | C12 | C13 | 178.9° | 179.8° |
| N10 | C11 | C12 | H12 | 1.1° | 0.2° |
| H10 | N10 | C11 | C16 | 35.0° | 103.9° |
| H10 | N10 | C11 | C12 | 146.0° | 75.8° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | C14 | 0.2° | 0.1° |
| C11 | C16 | C15 | H15 | 179.8° | 180.0° |
| C16 | C11 | C12 | C13 | 0.2° | 0.5° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C12 | C11 | C16 | C15 | 0.0° | 0.3° |
| C12 | C11 | C16 | H16 | 180.0° | 179.8° |
| C11 | C12 | C13 | C14 | 0.1° | 0.5° |
| C11 | C12 | C13 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | H13 | 179.9° | 179.8° |
| C16 | C15 | C14 | H15 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.3° | 0.1° |
| C16 | C15 | C14 | C17 | 179.6° | 180.0° |
| H16 | C16 | C15 | C14 | 179.7° | 180.0° |
| H16 | C16 | C15 | H15 | 0.3° | 0.1° |
| C15 | C14 | C13 | C17 | 179.9° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.3° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C15 | C14 | C17 | O17 | 30.5° | 90.0° |
| C15 | C14 | C17 | N | 149.5° | 150.0° |
| C15 | C14 | C17 | H17 | 29.3° | 30.0° |
| H15 | C15 | C14 | C13 | 179.7° | 180.0° |
| H15 | C15 | C14 | C17 | 0.4° | 0.1° |
| C14 | C13 | C12 | H13 | 180.0° | 179.7° |
| C14 | C13 | C12 | H12 | 179.9° | 180.0° |
| C13 | C14 | C17 | O17 | 149.3° | 89.9° |
| C13 | C14 | C17 | N | 30.6° | 30.0° |
| C13 | C14 | C17 | H17 | 150.6° | 150.0° |
| C17 | C14 | C13 | C12 | 179.8° | 179.8° |
| C17 | C14 | C13 | H13 | 0.2° | 0.1° |
| C14 | C17 | O17 | N | 179.9° | 120.0° |
| C14 | C17 | O17 | H17 | 177.2° | 120.0° |
| C14 | C17 | N | H17 | 179.2° | 120.0° |
| C14 | C17 | O17 | H1 | 180.0° | 60.0° |
| C14 | C17 | N | CA | 179.8° | 140.0° |
| C14 | C17 | N | HN | 54.5° | 26.2° |
| H13 | C13 | C12 | H12 | 0.1° | 0.3° |
| O17 | C17 | N | H17 | 0.9° | 120.0° |
| O17 | C17 | N | CA | 0.2° | 100.0° |
| O17 | C17 | N | HN | 125.4° | 146.2° |
| N | C17 | O17 | H1 | 0.1° | 60.0° |
| C17 | N | CA | HN | 125.3° | 113.7° |
| C17 | N | CA | CB | 73.5° | 155.0° |
| C17 | N | CA | C | 160.7° | 85.0° |
| C17 | N | CA | HA | 44.5° | 35.0° |
| H17 | C17 | O17 | H1 | 2.8° | 179.9° |
| H17 | C17 | N | CA | 1.0° | 19.9° |
| H17 | C17 | N | HN | 126.3° | 93.8° |
| N | CA | CB | C | 122.6° | 120.0° |
| N | CA | CB | HA | 121.5° | 120.0° |
| N | CA | C | HA | 121.3° | 120.0° |
| N | CA | CB | CG | 52.1° | 65.0° |
| N | CA | CB | HB1 | 73.2° | 54.9° |
| N | CA | CB | HB2 | 177.4° | 175.0° |
| N | CA | C | O | 157.9° | 180.0° |
| N | CA | C | OT | 21.8° | 0.0° |
| HN | N | CA | CB | 161.2° | 41.2° |
| HN | N | CA | C | 35.5° | 161.2° |
| HN | N | CA | HA | 80.8° | 78.8° |
| CB | CA | C | HA | 117.5° | 120.0° |
| CA | CB | CG | HB1 | 125.2° | 119.9° |
| CA | CB | CG | HB2 | 125.3° | 120.1° |
| CA | CB | HB1 | HB2 | 115.1° | 120.1° |
| CA | CB | CG | CD | 178.9° | 180.0° |
| CA | CB | CG | HG1 | 55.8° | 60.1° |
| CA | CB | CG | HG2 | 53.7° | 59.9° |
| CB | CA | C | O | 80.9° | 60.0° |
| CB | CA | C | OT | 99.4° | 120.0° |
| C | CA | CB | CG | 70.5° | 175.0° |
| C | CA | CB | HB1 | 164.2° | 65.1° |
| C | CA | CB | HB2 | 54.8° | 55.0° |
| CA | C | O | OT | 179.7° | 180.0° |
| CA | C | O | HO | 180.0° | 180.0° |
| HA | CA | CB | CG | 173.6° | 55.0° |
| HA | CA | CB | HB1 | 48.3° | 175.0° |
| HA | CA | CB | HB2 | 61.1° | 65.0° |
| HA | CA | C | O | 36.6° | 60.0° |
| HA | CA | C | OT | 143.1° | 120.0° |
| CG | CB | HB1 | HB2 | 115.1° | 120.0° |
| CB | CG | CD | HG1 | 125.3° | 120.0° |
| CB | CG | CD | HG2 | 125.3° | 120.1° |
| CB | CG | HG1 | HG2 | 116.5° | 120.1° |
| CB | CG | CD | OE1 | 47.0° | 180.0° |
| CB | CG | CD | OE2 | 133.5° | 0.0° |
| HB1 | CB | CG | CD | 53.7° | 60.1° |
| HB1 | CB | CG | HG1 | 179.0° | 180.0° |
| HB1 | CB | CG | HG2 | 71.6° | 60.0° |
| HB2 | CB | CG | CD | 55.8° | 59.9° |
| HB2 | CB | CG | HG1 | 69.5° | 60.0° |
| HB2 | CB | CG | HG2 | 178.9° | 180.0° |
| CD | CG | HG1 | HG2 | 116.5° | 119.9° |
| CG | CD | OE1 | OE2 | 179.5° | 180.0° |
| CG | CD | OE1 | HE1 | 180.0° | 180.0° |
| HG1 | CG | CD | OE1 | 172.3° | 60.0° |
| HG1 | CG | CD | OE2 | 8.2° | 120.1° |
| HG2 | CG | CD | OE1 | 78.2° | 59.9° |
| HG2 | CG | CD | OE2 | 101.3° | 120.0° |
| OE2 | CD | OE1 | HE1 | 0.5° | 0.0° |
| OT | C | O | HO | 0.4° | 0.0° |
| N3 | C4 | O4 | HO4 | 0.2° | 89.9° |
