WBN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C4 | doub | 1.29Å | 1.30Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C4 | S5 | sing | 1.71Å | 1.72Å | Aromatic |
| C2 | C6 | doub | 1.35Å | 1.37Å | Aromatic |
| C6 | S5 | sing | 1.76Å | 1.73Å | Aromatic |
| C6 | C7 | sing | 1.48Å | 1.48Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C30 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C11 | N12 | sing | 1.46Å | 1.46Å | |
| N12 | C13 | sing | 1.35Å | 1.34Å | |
| O14 | C13 | doub | 1.21Å | 1.23Å | |
| C13 | C15 | sing | 1.51Å | 1.52Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C16 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | C21 | sing | 1.50Å | 1.51Å | |
| O18 | C17 | sing | 1.43Å | 1.44Å | |
| C17 | C19 | sing | 1.53Å | 1.52Å | |
| C21 | O22 | doub | 1.21Å | 1.22Å | |
| C21 | N20 | sing | 1.33Å | 1.36Å | |
| N20 | C19 | sing | 1.46Å | 1.46Å | |
| N20 | C23 | sing | 1.39Å | 1.42Å | |
| C23 | C28 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | N24 | sing | 1.32Å | 1.36Å | Aromatic |
| C28 | C27 | sing | 1.38Å | 1.38Å | Aromatic |
| N24 | C25 | doub | 1.32Å | 1.34Å | Aromatic |
| C27 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| O18 | H18 | sing | 0.97Å | 0.95Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | N3 | C2 | 110.6° | 117.3° |
| N3 | C4 | S5 | 116.1° | 110.4° |
| N3 | C4 | H4 | 122.0° | 124.8° |
| N3 | C2 | C1 | 118.0° | 122.9° |
| N3 | C2 | C6 | 114.9° | 114.2° |
| C1 | C2 | C6 | 127.1° | 122.8° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.4° | 109.4° |
| C4 | S5 | C6 | 88.8° | 90.3° |
| S5 | C4 | H4 | 122.0° | 124.8° |
| C2 | C6 | S5 | 109.6° | 107.8° |
| C2 | C6 | C7 | 130.6° | 126.1° |
| S5 | C6 | C7 | 119.8° | 126.1° |
| C6 | C7 | C8 | 120.9° | 120.1° |
| C6 | C7 | C30 | 120.8° | 120.1° |
| C8 | C7 | C30 | 118.2° | 119.7° |
| C7 | C8 | C9 | 120.8° | 119.9° |
| C7 | C8 | H8 | 119.6° | 120.1° |
| C7 | C30 | C29 | 120.7° | 119.8° |
| C7 | C30 | H30 | 119.6° | 120.1° |
| C8 | C9 | C10 | 121.1° | 120.1° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C30 | C29 | C10 | 121.0° | 120.2° |
| C30 | C29 | H29 | 119.5° | 119.9° |
| C29 | C30 | H30 | 119.6° | 120.1° |
| C9 | C10 | C29 | 118.1° | 120.3° |
| C9 | C10 | C11 | 120.5° | 119.9° |
| C10 | C9 | H9 | 119.4° | 119.9° |
| C29 | C10 | C11 | 121.4° | 119.8° |
| C10 | C29 | H29 | 119.5° | 120.0° |
| C10 | C11 | N12 | 114.4° | 109.5° |
| C10 | C11 | H11A | 108.2° | 109.5° |
| C10 | C11 | H11B | 108.2° | 109.4° |
| C11 | N12 | C13 | 122.1° | 120.0° |
| C11 | N12 | H12 | 119.0° | 120.1° |
| N12 | C11 | H11A | 108.3° | 109.5° |
| N12 | C11 | H11B | 108.2° | 109.5° |
| N12 | C13 | O14 | 121.1° | 119.9° |
| N12 | C13 | C15 | 118.0° | 120.0° |
| C13 | N12 | H12 | 119.0° | 120.0° |
| O14 | C13 | C15 | 120.9° | 120.1° |
| C13 | C15 | C16 | 121.1° | 109.4° |
| C13 | C15 | C21 | 111.9° | 109.4° |
| C13 | C15 | H15 | 104.7° | 109.4° |
| C15 | C16 | C17 | 112.4° | 108.4° |
| C16 | C15 | C21 | 108.3° | 109.9° |
| C16 | C15 | H15 | 104.5° | 109.3° |
| C15 | C16 | H16A | 108.7° | 109.7° |
| C15 | C16 | H16B | 108.7° | 109.6° |
| C16 | C17 | O18 | 110.1° | 109.7° |
| C16 | C17 | C19 | 111.0° | 108.7° |
| C16 | C17 | H17 | 109.0° | 109.6° |
| C17 | C16 | H16A | 108.7° | 109.7° |
| C17 | C16 | H16B | 108.7° | 109.7° |
| C15 | C21 | O22 | 123.6° | 118.2° |
| C15 | C21 | N20 | 112.4° | 123.5° |
| C21 | C15 | H15 | 104.8° | 109.4° |
| O18 | C17 | C19 | 107.5° | 109.6° |
| O18 | C17 | H17 | 110.2° | 109.6° |
| C17 | O18 | H18 | 109.5° | 114.0° |
| C17 | C19 | N20 | 110.9° | 110.5° |
| C19 | C17 | H17 | 109.1° | 109.6° |
| C17 | C19 | H19A | 109.1° | 109.3° |
| C17 | C19 | H19B | 109.1° | 109.3° |
| O22 | C21 | N20 | 123.0° | 118.3° |
| C21 | N20 | C19 | 121.3° | 124.1° |
| C21 | N20 | C23 | 120.2° | 117.9° |
| C19 | N20 | C23 | 118.1° | 117.9° |
| N20 | C19 | H19A | 109.1° | 109.4° |
| N20 | C19 | H19B | 109.1° | 109.1° |
| N20 | C23 | C28 | 122.2° | 119.7° |
| N20 | C23 | N24 | 114.6° | 119.7° |
| C28 | C23 | N24 | 121.7° | 120.6° |
| C23 | C28 | C27 | 117.6° | 119.1° |
| C23 | C28 | H28 | 121.2° | 120.4° |
| C23 | N24 | C25 | 117.7° | 121.7° |
| C28 | C27 | C26 | 120.2° | 118.5° |
| C27 | C28 | H28 | 121.2° | 120.4° |
| C28 | C27 | H27 | 119.9° | 120.8° |
| N24 | C25 | C26 | 123.6° | 120.8° |
| N24 | C25 | H25 | 118.2° | 119.6° |
| C27 | C26 | C25 | 118.0° | 119.4° |
| C27 | C26 | H26 | 121.0° | 120.4° |
| C26 | C27 | H27 | 119.9° | 120.8° |
| C25 | C26 | H26 | 121.0° | 120.3° |
| C26 | C25 | H25 | 118.2° | 119.7° |
| H1C | C1 | H1A | 109.4° | 109.5° |
| H1C | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.4° |
| H16A | C16 | H16B | 109.5° | 109.6° |
| H19A | C19 | H19B | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | N3 | C2 | C1 | 179.0° | 180.0° |
| N3 | C4 | S5 | H4 | 180.0° | 180.0° |
| C4 | N3 | C2 | C6 | 1.4° | 0.0° |
| N3 | C4 | S5 | C6 | 0.2° | 0.0° |
| N3 | C2 | C1 | C6 | 179.6° | 180.0° |
| C2 | N3 | C4 | S5 | 0.9° | 0.0° |
| N3 | C2 | C6 | S5 | 1.2° | 0.0° |
| N3 | C2 | C6 | C7 | 178.0° | 180.0° |
| C2 | N3 | C4 | H4 | 179.1° | 180.0° |
| N3 | C2 | C1 | H1C | 0.0° | 95.4° |
| N3 | C2 | C1 | H1A | 120.0° | 144.6° |
| N3 | C2 | C1 | H1B | 120.0° | 24.6° |
| C1 | C2 | C6 | S5 | 179.1° | 180.0° |
| C1 | C2 | C6 | C7 | 2.3° | 0.0° |
| C2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C2 | C1 | H1C | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C4 | S5 | C6 | C2 | 0.6° | 0.0° |
| C4 | S5 | C6 | C7 | 177.8° | 180.0° |
| C2 | C6 | S5 | C7 | 177.2° | 180.0° |
| C2 | C6 | C7 | C8 | 43.8° | 47.5° |
| C2 | C6 | C7 | C30 | 134.4° | 132.7° |
| C6 | C2 | C1 | H1C | 179.6° | 84.6° |
| C6 | C2 | C1 | H1A | 59.6° | 35.4° |
| C6 | C2 | C1 | H1B | 60.4° | 155.4° |
| S5 | C6 | C7 | C8 | 139.6° | 132.5° |
| S5 | C6 | C7 | C30 | 42.1° | 47.3° |
| C6 | S5 | C4 | H4 | 179.8° | 180.0° |
| C6 | C7 | C8 | C30 | 178.3° | 179.8° |
| C6 | C7 | C8 | C9 | 177.9° | 180.0° |
| C6 | C7 | C30 | C29 | 177.1° | 180.0° |
| C6 | C7 | C8 | H8 | 2.1° | 0.1° |
| C6 | C7 | C30 | H30 | 2.9° | 0.1° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C8 | C7 | C30 | C29 | 1.2° | 0.2° |
| C7 | C8 | C9 | C10 | 0.1° | 0.1° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C7 | C30 | H30 | 178.8° | 179.7° |
| C30 | C7 | C8 | C9 | 0.4° | 0.2° |
| C7 | C30 | C29 | H30 | 180.0° | 180.0° |
| C7 | C30 | C29 | C10 | 1.8° | 0.0° |
| C30 | C7 | C8 | H8 | 179.7° | 179.7° |
| C7 | C30 | C29 | H29 | 178.2° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C29 | 0.6° | 0.4° |
| C8 | C9 | C10 | C11 | 178.3° | 180.0° |
| C30 | C29 | C10 | C9 | 1.4° | 0.3° |
| C30 | C29 | C10 | H29 | 180.0° | 180.0° |
| C30 | C29 | C10 | C11 | 179.2° | 180.0° |
| C9 | C10 | C29 | C11 | 177.7° | 179.6° |
| C9 | C10 | C11 | N12 | 148.8° | 89.9° |
| C10 | C9 | C8 | H8 | 179.9° | 180.0° |
| C9 | C10 | C11 | H11A | 90.4° | 150.0° |
| C9 | C10 | C11 | H11B | 28.1° | 30.1° |
| C9 | C10 | C29 | H29 | 178.6° | 179.7° |
| C29 | C10 | C11 | N12 | 33.5° | 89.7° |
| C29 | C10 | C9 | H9 | 179.4° | 179.7° |
| C29 | C10 | C11 | H11A | 87.3° | 30.4° |
| C29 | C10 | C11 | H11B | 154.2° | 150.3° |
| C10 | C29 | C30 | H30 | 178.2° | 180.0° |
| C10 | C11 | N12 | H11A | 120.7° | 120.0° |
| C10 | C11 | N12 | H11B | 120.7° | 120.0° |
| C10 | C11 | N12 | C13 | 79.7° | 180.0° |
| C10 | C11 | N12 | H12 | 100.3° | 0.0° |
| C11 | C10 | C9 | H9 | 1.7° | 0.1° |
| C10 | C11 | H11A | H11B | 117.7° | 119.9° |
| C11 | C10 | C29 | H29 | 0.8° | 0.0° |
| C11 | N12 | C13 | H12 | 180.0° | 180.0° |
| C11 | N12 | C13 | O14 | 12.4° | 0.0° |
| C11 | N12 | C13 | C15 | 168.6° | 180.0° |
| N12 | C11 | H11A | H11B | 117.8° | 120.0° |
| N12 | C13 | O14 | C15 | 178.9° | 180.0° |
| N12 | C13 | C15 | C16 | 26.3° | 179.6° |
| N12 | C13 | C15 | C21 | 103.3° | 60.0° |
| N12 | C13 | C15 | H15 | 143.7° | 59.8° |
| C13 | N12 | C11 | H11A | 159.6° | 60.0° |
| C13 | N12 | C11 | H11B | 41.0° | 60.0° |
| O14 | C13 | C15 | C16 | 154.8° | 0.5° |
| O14 | C13 | C15 | C21 | 75.6° | 120.0° |
| O14 | C13 | N12 | H12 | 167.6° | 180.0° |
| O14 | C13 | C15 | H15 | 37.4° | 120.2° |
| C13 | C15 | C16 | C21 | 131.2° | 120.1° |
| C13 | C15 | C16 | H15 | 117.5° | 119.8° |
| C13 | C15 | C16 | C17 | 173.9° | 169.0° |
| C13 | C15 | C21 | H15 | 113.0° | 119.8° |
| C13 | C15 | C21 | O22 | 19.8° | 42.3° |
| C13 | C15 | C21 | N20 | 171.3° | 137.7° |
| C15 | C13 | N12 | H12 | 11.4° | 0.0° |
| C13 | C15 | C16 | H16A | 53.5° | 71.2° |
| C13 | C15 | C16 | H16B | 65.7° | 49.3° |
| C15 | C16 | C17 | H16A | 120.4° | 119.8° |
| C15 | C16 | C17 | H16B | 120.4° | 119.7° |
| C16 | C15 | C21 | H15 | 111.1° | 120.0° |
| C15 | C16 | C17 | O18 | 171.4° | 172.6° |
| C15 | C16 | C17 | C19 | 52.5° | 67.5° |
| C16 | C15 | C21 | O22 | 116.2° | 162.4° |
| C16 | C15 | C21 | N20 | 52.7° | 17.5° |
| C15 | C16 | C17 | H17 | 67.6° | 52.2° |
| C15 | C16 | H16A | H16B | 118.7° | 120.5° |
| C17 | C16 | C15 | C21 | 54.9° | 48.9° |
| C16 | C17 | O18 | C19 | 121.1° | 119.3° |
| C16 | C17 | O18 | H17 | 120.2° | 120.4° |
| C16 | C17 | C19 | H17 | 120.1° | 119.8° |
| C16 | C17 | C19 | N20 | 44.8° | 50.7° |
| C17 | C16 | C15 | H15 | 56.4° | 71.2° |
| C17 | C16 | H16A | H16B | 118.7° | 120.5° |
| C16 | C17 | O18 | H18 | 180.0° | 179.2° |
| C16 | C17 | C19 | H19A | 165.0° | 171.1° |
| C16 | C17 | C19 | H19B | 75.4° | 69.3° |
| C15 | C21 | O22 | N20 | 167.7° | 180.0° |
| C15 | C21 | N20 | C19 | 52.4° | 2.2° |
| C15 | C21 | N20 | C23 | 135.3° | 177.8° |
| C21 | C15 | C16 | H16A | 175.3° | 168.7° |
| C21 | C15 | C16 | H16B | 65.5° | 70.9° |
| O18 | C17 | C19 | H17 | 119.4° | 120.3° |
| O18 | C17 | C19 | N20 | 165.2° | 170.6° |
| O18 | C17 | C16 | H16A | 68.2° | 52.8° |
| O18 | C17 | C16 | H16B | 51.0° | 67.7° |
| O18 | C17 | C19 | H19A | 74.5° | 69.0° |
| O18 | C17 | C19 | H19B | 45.0° | 50.6° |
| C17 | C19 | N20 | C21 | 47.7° | 19.0° |
| C17 | C19 | N20 | H19A | 120.2° | 120.4° |
| C17 | C19 | N20 | H19B | 120.2° | 120.1° |
| C17 | C19 | N20 | C23 | 139.9° | 160.9° |
| C19 | C17 | C16 | H16A | 172.9° | 172.7° |
| C19 | C17 | C16 | H16B | 67.9° | 52.2° |
| C19 | C17 | O18 | H18 | 59.0° | 59.9° |
| C17 | C19 | H19A | H19B | 119.4° | 119.6° |
| O22 | C21 | N20 | C19 | 116.6° | 177.8° |
| O22 | C21 | N20 | C23 | 55.7° | 2.2° |
| O22 | C21 | C15 | H15 | 132.7° | 77.5° |
| C21 | N20 | C19 | C23 | 172.4° | 180.0° |
| C21 | N20 | C23 | C28 | 18.4° | 92.2° |
| C21 | N20 | C23 | N24 | 147.7° | 88.0° |
| N20 | C21 | C15 | H15 | 58.4° | 102.5° |
| C21 | N20 | C19 | H19A | 167.9° | 139.4° |
| C21 | N20 | C19 | H19B | 72.5° | 101.1° |
| C19 | N20 | C23 | C28 | 169.0° | 87.7° |
| C19 | N20 | C23 | N24 | 24.8° | 92.0° |
| N20 | C19 | C17 | H17 | 75.3° | 69.0° |
| N20 | C19 | H19A | H19B | 119.3° | 119.4° |
| N20 | C23 | C28 | N24 | 165.2° | 179.7° |
| N20 | C23 | C28 | C27 | 178.6° | 180.0° |
| N20 | C23 | N24 | C25 | 176.0° | 180.0° |
| N20 | C23 | C28 | H28 | 1.4° | 0.0° |
| C23 | N20 | C19 | H19A | 19.6° | 40.5° |
| C23 | N20 | C19 | H19B | 99.9° | 79.0° |
| C23 | C28 | C27 | H28 | 180.0° | 180.0° |
| C28 | C23 | N24 | C25 | 9.7° | 0.3° |
| C23 | C28 | C27 | C26 | 9.1° | 0.0° |
| C23 | C28 | C27 | H27 | 170.9° | 179.9° |
| N24 | C23 | C28 | C27 | 13.4° | 0.3° |
| C23 | N24 | C25 | C26 | 1.9° | 0.0° |
| N24 | C23 | C28 | H28 | 166.6° | 179.8° |
| C23 | N24 | C25 | H25 | 178.1° | 180.0° |
| C28 | C27 | C26 | H27 | 180.0° | 180.0° |
| C28 | C27 | C26 | C25 | 1.8° | 0.3° |
| C28 | C27 | C26 | H26 | 178.2° | 180.0° |
| N24 | C25 | C26 | C27 | 2.0° | 0.3° |
| N24 | C25 | C26 | H25 | 180.0° | 179.9° |
| N24 | C25 | C26 | H26 | 177.9° | 179.9° |
| C27 | C26 | C25 | H26 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 170.8° | 180.0° |
| C27 | C26 | C25 | H25 | 178.0° | 179.8° |
| C25 | C26 | C27 | H27 | 178.2° | 179.7° |
| H8 | C8 | C9 | H9 | 0.0° | 0.1° |
| H12 | N12 | C11 | H11A | 20.4° | 120.0° |
| H12 | N12 | C11 | H11B | 139.0° | 120.0° |
| H15 | C15 | C16 | H16A | 64.0° | 48.6° |
| H15 | C15 | C16 | H16B | 176.8° | 169.1° |
| H17 | C17 | C16 | H16A | 52.8° | 67.6° |
| H17 | C17 | C16 | H16B | 171.9° | 171.9° |
| H17 | C17 | O18 | H18 | 59.8° | 60.4° |
| H17 | C17 | C19 | H19A | 44.9° | 51.4° |
| H17 | C17 | C19 | H19B | 164.5° | 170.9° |
| H26 | C26 | C25 | H25 | 2.0° | 0.0° |
| H26 | C26 | C27 | H27 | 1.8° | 0.1° |
| H28 | C28 | C27 | H27 | 9.2° | 0.1° |
| H1C | C1 | H1A | H1B | 120.0° | 120.1° |
| H29 | C29 | C30 | H30 | 1.8° | 0.0° |
