B0M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.47Å | 1.49Å | |
| N1 | C5 | sing | 1.47Å | 1.49Å | |
| N1 | C2 | sing | 1.47Å | 1.49Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C4 | N2 | sing | 1.47Å | 1.47Å | |
| C3 | N2 | sing | 1.47Å | 1.47Å | |
| N2 | C6 | sing | 1.35Å | 1.35Å | |
| C6 | O1 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.50Å | |
| C7 | C8 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.36Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | N3 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.46Å | 1.43Å | Aromatic |
| N3 | C12 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.36Å | Aromatic |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C2 | H11 | sing | 1.09Å | 1.10Å | |
| C2 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C11 | H16 | sing | 1.08Å | 1.08Å | |
| C12 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N1 | C5 | 112.4° | 111.0° |
| C1 | N1 | C2 | 111.4° | 111.0° |
| N1 | C1 | H8 | 109.5° | 109.4° |
| N1 | C1 | H9 | 109.5° | 109.5° |
| N1 | C1 | H10 | 109.5° | 109.4° |
| C5 | N1 | C2 | 108.6° | 111.3° |
| N1 | C5 | C4 | 109.7° | 109.3° |
| N1 | C5 | H5 | 109.4° | 109.5° |
| N1 | C5 | H6 | 109.4° | 109.5° |
| N1 | C2 | C3 | 110.3° | 109.3° |
| N1 | C2 | H11 | 109.3° | 109.5° |
| N1 | C2 | H12 | 109.3° | 109.5° |
| C5 | C4 | N2 | 111.8° | 108.5° |
| C5 | C4 | H3 | 108.9° | 109.6° |
| C5 | C4 | H4 | 108.9° | 109.9° |
| C4 | C5 | H5 | 109.4° | 109.5° |
| C4 | C5 | H6 | 109.4° | 109.5° |
| C2 | C3 | N2 | 112.0° | 108.5° |
| C3 | C2 | H11 | 109.3° | 109.5° |
| C3 | C2 | H12 | 109.3° | 109.5° |
| C2 | C3 | H13 | 108.8° | 109.7° |
| C2 | C3 | H14 | 108.8° | 109.6° |
| C4 | N2 | C3 | 113.7° | 118.2° |
| C4 | N2 | C6 | 119.4° | 120.9° |
| N2 | C4 | H3 | 108.9° | 109.6° |
| N2 | C4 | H4 | 108.9° | 109.6° |
| C3 | N2 | C6 | 126.9° | 120.9° |
| N2 | C3 | H13 | 108.8° | 109.5° |
| N2 | C3 | H14 | 108.9° | 109.7° |
| N2 | C6 | O1 | 121.2° | 120.0° |
| N2 | C6 | C7 | 121.1° | 120.0° |
| O1 | C6 | C7 | 117.7° | 120.0° |
| C6 | C7 | C8 | 118.6° | 119.9° |
| C6 | C7 | C14 | 121.6° | 119.8° |
| C8 | C7 | C14 | 119.7° | 120.4° |
| C7 | C8 | C9 | 122.0° | 120.4° |
| C7 | C8 | H7 | 119.0° | 119.8° |
| C7 | C14 | C13 | 118.3° | 119.6° |
| C7 | C14 | H18 | 120.9° | 120.2° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C9 | C8 | H7 | 119.0° | 119.8° |
| C8 | C9 | H15 | 120.5° | 120.0° |
| C14 | C13 | C10 | 122.2° | 119.5° |
| C14 | C13 | N3 | 130.6° | 133.4° |
| C13 | C14 | H18 | 120.8° | 120.1° |
| C9 | C10 | C13 | 118.8° | 120.2° |
| C9 | C10 | C11 | 134.3° | 133.8° |
| C10 | C9 | H15 | 120.5° | 120.0° |
| C10 | C13 | N3 | 107.2° | 107.1° |
| C13 | C10 | C11 | 106.8° | 106.0° |
| C13 | N3 | C12 | 109.0° | 109.8° |
| C13 | N3 | H2 | 125.5° | 125.0° |
| C10 | C11 | C12 | 106.9° | 107.0° |
| C10 | C11 | H16 | 126.6° | 126.5° |
| N3 | C12 | C11 | 110.1° | 110.0° |
| C12 | N3 | H2 | 125.5° | 125.1° |
| N3 | C12 | H17 | 124.9° | 125.0° |
| C12 | C11 | H16 | 126.6° | 126.5° |
| C11 | C12 | H17 | 124.9° | 125.0° |
| H3 | C4 | H4 | 109.5° | 109.6° |
| H5 | C5 | H6 | 109.5° | 109.5° |
| H8 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H10 | 109.5° | 109.5° |
| H9 | C1 | H10 | 109.5° | 109.5° |
| H11 | C2 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N1 | C5 | C2 | 123.8° | 124.1° |
| C1 | N1 | C5 | C4 | 174.7° | 172.8° |
| C1 | N1 | C2 | C3 | 174.8° | 172.7° |
| C1 | N1 | C5 | H5 | 54.7° | 52.8° |
| C1 | N1 | C5 | H6 | 65.2° | 67.3° |
| N1 | C1 | H8 | H9 | 120.0° | 120.0° |
| N1 | C1 | H8 | H10 | 120.0° | 119.9° |
| N1 | C1 | H9 | H10 | 120.0° | 120.0° |
| C1 | N1 | C2 | H11 | 65.0° | 67.3° |
| C1 | N1 | C2 | H12 | 54.7° | 52.8° |
| N1 | C5 | C4 | H5 | 120.0° | 120.0° |
| N1 | C5 | C4 | H6 | 120.0° | 119.9° |
| C5 | N1 | C2 | C3 | 60.8° | 63.1° |
| N1 | C5 | C4 | N2 | 56.4° | 53.8° |
| N1 | C5 | C4 | H3 | 64.0° | 65.8° |
| N1 | C5 | C4 | H4 | 176.7° | 173.6° |
| N1 | C5 | H5 | H6 | 119.9° | 120.0° |
| C5 | N1 | C1 | H8 | 180.0° | 60.0° |
| C5 | N1 | C1 | H9 | 60.0° | 180.0° |
| C5 | N1 | C1 | H10 | 60.0° | 60.0° |
| C5 | N1 | C2 | H11 | 59.3° | 56.9° |
| C5 | N1 | C2 | H12 | 179.0° | 176.9° |
| C2 | N1 | C5 | C4 | 61.5° | 63.1° |
| N1 | C2 | C3 | H11 | 120.1° | 120.0° |
| N1 | C2 | C3 | H12 | 120.1° | 120.0° |
| N1 | C2 | C3 | N2 | 54.8° | 53.9° |
| C2 | N1 | C5 | H5 | 178.5° | 176.9° |
| C2 | N1 | C5 | H6 | 58.5° | 56.8° |
| C2 | N1 | C1 | H8 | 57.8° | 175.7° |
| C2 | N1 | C1 | H9 | 62.2° | 55.7° |
| C2 | N1 | C1 | H10 | 177.8° | 64.3° |
| N1 | C2 | H11 | H12 | 119.6° | 120.1° |
| N1 | C2 | C3 | H13 | 175.1° | 173.5° |
| N1 | C2 | C3 | H14 | 65.6° | 65.9° |
| C5 | C4 | N2 | H3 | 120.4° | 119.7° |
| C5 | C4 | N2 | H4 | 120.3° | 120.0° |
| C5 | C4 | N2 | C3 | 50.6° | 51.2° |
| C5 | C4 | N2 | C6 | 132.2° | 128.8° |
| C5 | C4 | H3 | H4 | 119.0° | 120.7° |
| C4 | C5 | H5 | H6 | 119.9° | 120.1° |
| C2 | C3 | N2 | C4 | 49.7° | 51.2° |
| C2 | C3 | N2 | H13 | 120.4° | 119.7° |
| C2 | C3 | N2 | H14 | 120.4° | 119.7° |
| C2 | C3 | N2 | C6 | 133.3° | 128.8° |
| C3 | C2 | H11 | H12 | 119.6° | 120.0° |
| C2 | C3 | H13 | H14 | 118.9° | 120.5° |
| C4 | N2 | C3 | C6 | 176.9° | 180.0° |
| C4 | N2 | C6 | O1 | 4.3° | 5.8° |
| C4 | N2 | C6 | C7 | 175.9° | 174.3° |
| N2 | C4 | H3 | H4 | 118.9° | 120.3° |
| N2 | C4 | C5 | H5 | 176.4° | 173.8° |
| N2 | C4 | C5 | H6 | 63.7° | 66.1° |
| C4 | N2 | C3 | H13 | 170.1° | 170.9° |
| C4 | N2 | C3 | H14 | 70.6° | 68.6° |
| C3 | N2 | C6 | O1 | 179.0° | 174.2° |
| C3 | N2 | C6 | C7 | 0.9° | 5.8° |
| C3 | N2 | C4 | H3 | 69.7° | 68.5° |
| C3 | N2 | C4 | H4 | 171.0° | 171.2° |
| N2 | C3 | C2 | H11 | 65.3° | 66.1° |
| N2 | C3 | C2 | H12 | 174.9° | 173.8° |
| N2 | C3 | H13 | H14 | 118.9° | 120.5° |
| N2 | C6 | O1 | C7 | 179.9° | 180.0° |
| N2 | C6 | C7 | C8 | 135.2° | 140.1° |
| N2 | C6 | C7 | C14 | 47.3° | 39.9° |
| C6 | N2 | C4 | H3 | 107.5° | 111.5° |
| C6 | N2 | C4 | H4 | 11.9° | 8.8° |
| C6 | N2 | C3 | H13 | 13.0° | 9.1° |
| C6 | N2 | C3 | H14 | 106.3° | 111.5° |
| O1 | C6 | C7 | C8 | 44.7° | 39.9° |
| O1 | C6 | C7 | C14 | 132.8° | 140.1° |
| C6 | C7 | C8 | C14 | 177.6° | 180.0° |
| C6 | C7 | C8 | C9 | 179.2° | 180.0° |
| C6 | C7 | C14 | C13 | 179.6° | 180.0° |
| C6 | C7 | C8 | H7 | 0.8° | 0.1° |
| C6 | C7 | C14 | H18 | 0.4° | 0.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | C14 | C13 | 2.1° | 0.0° |
| C7 | C8 | C9 | C10 | 0.3° | 0.0° |
| C7 | C8 | C9 | H15 | 179.6° | 180.0° |
| C8 | C7 | C14 | H18 | 177.9° | 179.9° |
| C14 | C7 | C8 | C9 | 1.6° | 0.0° |
| C7 | C14 | C13 | H18 | 180.0° | 179.9° |
| C7 | C14 | C13 | C10 | 1.4° | 0.0° |
| C7 | C14 | C13 | N3 | 178.8° | 180.0° |
| C14 | C7 | C8 | H7 | 178.3° | 179.9° |
| C8 | C9 | C10 | H15 | 180.0° | 179.9° |
| C8 | C9 | C10 | C13 | 0.4° | 0.0° |
| C8 | C9 | C10 | C11 | 179.7° | 179.7° |
| C14 | C13 | C10 | C9 | 0.1° | 0.0° |
| C14 | C13 | C10 | N3 | 179.8° | 180.0° |
| C14 | C13 | C10 | C11 | 179.8° | 179.8° |
| C14 | C13 | N3 | C12 | 180.0° | 180.0° |
| C14 | C13 | N3 | H2 | 0.0° | 0.3° |
| C9 | C10 | C13 | C11 | 179.9° | 179.8° |
| C9 | C10 | C13 | N3 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 179.8° | 179.9° |
| C10 | C9 | C8 | H7 | 179.7° | 180.0° |
| C9 | C10 | C11 | H16 | 0.2° | 0.2° |
| C10 | C13 | N3 | C12 | 0.2° | 0.0° |
| C13 | C10 | C11 | C12 | 0.2° | 0.3° |
| C10 | C13 | N3 | H2 | 179.8° | 179.7° |
| C13 | C10 | C9 | H15 | 179.6° | 180.0° |
| C13 | C10 | C11 | H16 | 179.7° | 180.0° |
| C10 | C13 | C14 | H18 | 178.6° | 180.0° |
| N3 | C13 | C10 | C11 | 0.0° | 0.2° |
| C13 | N3 | C12 | H2 | 180.0° | 179.7° |
| C13 | N3 | C12 | C11 | 0.3° | 0.2° |
| C13 | N3 | C12 | H17 | 179.7° | 179.7° |
| N3 | C13 | C14 | H18 | 1.2° | 0.1° |
| C10 | C11 | C12 | N3 | 0.4° | 0.3° |
| C10 | C11 | C12 | H16 | 180.0° | 179.7° |
| C11 | C10 | C9 | H15 | 0.3° | 0.2° |
| C10 | C11 | C12 | H17 | 179.7° | 179.6° |
| N3 | C12 | C11 | H17 | 180.0° | 179.9° |
| N3 | C12 | C11 | H16 | 179.6° | 180.0° |
| C11 | C12 | N3 | H2 | 179.6° | 179.9° |
| H2 | N3 | C12 | H17 | 0.4° | 0.0° |
| H3 | C4 | C5 | H5 | 56.1° | 54.1° |
| H3 | C4 | C5 | H6 | 176.0° | 174.2° |
| H4 | C4 | C5 | H5 | 63.3° | 66.4° |
| H4 | C4 | C5 | H6 | 56.7° | 53.7° |
| H7 | C8 | C9 | H15 | 0.4° | 0.1° |
| H8 | C1 | H9 | H10 | 120.0° | 120.1° |
| H11 | C2 | C3 | H13 | 55.0° | 53.5° |
| H11 | C2 | C3 | H14 | 174.3° | 174.1° |
| H12 | C2 | C3 | H13 | 64.7° | 66.5° |
| H12 | C2 | C3 | H14 | 54.5° | 54.1° |
| H16 | C11 | C12 | H17 | 0.4° | 0.1° |
