95O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.52Å | |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| C16 | N4 | sing | 1.49Å | 1.48Å | |
| C17 | N5 | sing | 1.46Å | 1.46Å | |
| C9 | C8 | sing | 1.53Å | 1.54Å | |
| N4 | C7 | sing | 1.35Å | 1.35Å | |
| N4 | C8 | sing | 1.48Å | 1.48Å | |
| O | C7 | doub | 1.22Å | 1.23Å | |
| N5 | C18 | sing | 1.34Å | 1.33Å | |
| C7 | C4 | sing | 1.48Å | 1.49Å | |
| C8 | C18 | sing | 1.50Å | 1.52Å | |
| C18 | O1 | doub | 1.21Å | 1.23Å | |
| C | C1 | sing | 1.51Å | 1.48Å | |
| C3 | C4 | doub | 1.36Å | 1.36Å | Aromatic |
| C3 | N2 | sing | 1.36Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C1 | N2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | N | doub | 1.31Å | 1.31Å | Aromatic |
| N2 | C2 | sing | 1.37Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.36Å | 1.37Å | Aromatic |
| N | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.42Å | 1.44Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C6 | N3 | sing | 1.40Å | 1.36Å | |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.09Å | 1.10Å | |
| C9 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C13 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| N5 | H10 | sing | 0.97Å | 1.00Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C | H13 | sing | 1.09Å | 1.10Å | |
| C | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| N3 | H17 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C13 | C14 | 120.0° | 119.7° |
| C13 | C12 | C11 | 120.0° | 119.9° |
| C13 | C12 | H6 | 120.0° | 120.1° |
| C12 | C13 | H7 | 120.0° | 120.1° |
| C13 | C14 | C15 | 120.8° | 120.5° |
| C14 | C13 | H7 | 120.0° | 120.2° |
| C13 | C14 | H8 | 119.6° | 119.8° |
| C12 | C11 | C10 | 120.9° | 120.6° |
| C12 | C11 | H5 | 119.5° | 119.7° |
| C11 | C12 | H6 | 120.0° | 120.1° |
| C14 | C15 | C10 | 119.1° | 119.9° |
| C14 | C15 | C16 | 119.2° | 117.9° |
| C15 | C14 | H8 | 119.6° | 119.7° |
| C11 | C10 | C15 | 119.2° | 119.5° |
| C11 | C10 | C9 | 119.9° | 117.7° |
| C10 | C11 | H5 | 119.6° | 119.7° |
| C10 | C15 | C16 | 121.6° | 122.2° |
| C15 | C10 | C9 | 121.0° | 122.8° |
| C15 | C16 | C17 | 108.8° | 108.7° |
| C15 | C16 | N4 | 109.9° | 109.2° |
| C15 | C16 | H9 | 109.6° | 110.5° |
| C10 | C9 | C8 | 112.4° | 110.3° |
| C10 | C9 | H3 | 108.7° | 109.3° |
| C10 | C9 | H4 | 108.7° | 109.2° |
| C17 | C16 | N4 | 108.8° | 106.9° |
| C16 | C17 | N5 | 110.3° | 110.3° |
| C17 | C16 | H9 | 109.5° | 110.6° |
| C16 | C17 | H11 | 109.3° | 109.3° |
| C16 | C17 | H12 | 109.3° | 109.3° |
| C16 | N4 | C7 | 120.2° | 122.8° |
| C16 | N4 | C8 | 111.5° | 113.7° |
| N4 | C16 | H9 | 110.2° | 110.9° |
| C17 | N5 | C18 | 128.2° | 124.4° |
| C17 | N5 | H10 | 115.9° | 117.8° |
| N5 | C17 | H11 | 109.3° | 109.7° |
| N5 | C17 | H12 | 109.3° | 108.9° |
| C9 | C8 | N4 | 108.7° | 107.4° |
| C9 | C8 | C18 | 107.1° | 109.1° |
| C9 | C8 | H2 | 109.0° | 110.7° |
| C8 | C9 | H3 | 108.7° | 109.3° |
| C8 | C9 | H4 | 108.8° | 109.3° |
| C7 | N4 | C8 | 127.2° | 123.5° |
| N4 | C7 | O | 122.8° | 120.0° |
| N4 | C7 | C4 | 120.4° | 120.0° |
| N4 | C8 | C18 | 113.0° | 108.3° |
| N4 | C8 | H2 | 109.7° | 110.7° |
| O | C7 | C4 | 116.8° | 120.0° |
| N5 | C18 | C8 | 117.0° | 123.0° |
| N5 | C18 | O1 | 122.6° | 118.5° |
| C18 | N5 | H10 | 115.9° | 117.8° |
| C7 | C4 | C3 | 116.4° | 120.0° |
| C7 | C4 | C5 | 124.4° | 119.9° |
| C8 | C18 | O1 | 120.5° | 118.5° |
| C18 | C8 | H2 | 109.2° | 110.6° |
| C | C1 | N2 | 123.9° | 126.3° |
| C | C1 | N | 126.5° | 126.3° |
| C1 | C | H13 | 109.5° | 109.5° |
| C1 | C | H14 | 109.4° | 109.5° |
| C1 | C | H15 | 109.4° | 109.4° |
| C4 | C3 | N2 | 120.2° | 120.5° |
| C3 | C4 | C5 | 117.8° | 120.1° |
| C4 | C3 | H1 | 119.9° | 119.7° |
| C3 | N2 | C1 | 132.3° | 133.4° |
| C3 | N2 | C2 | 122.4° | 120.7° |
| N2 | C3 | H1 | 119.9° | 119.8° |
| C4 | C5 | C6 | 122.9° | 119.5° |
| C4 | C5 | H16 | 118.5° | 120.3° |
| N2 | C1 | N | 109.6° | 107.4° |
| C1 | N2 | C2 | 105.2° | 105.9° |
| C1 | N | N1 | 108.6° | 110.3° |
| N2 | C2 | C6 | 118.9° | 119.9° |
| N2 | C2 | N1 | 109.5° | 106.9° |
| C5 | C6 | C2 | 117.3° | 119.2° |
| C5 | C6 | N3 | 124.3° | 120.4° |
| C6 | C5 | H16 | 118.5° | 120.2° |
| N | N1 | C2 | 107.1° | 109.5° |
| C6 | C2 | N1 | 131.5° | 133.2° |
| C2 | C6 | N3 | 118.4° | 120.4° |
| C6 | N3 | H17 | 109.5° | 120.0° |
| C6 | N3 | H18 | 109.4° | 120.0° |
| H3 | C9 | H4 | 109.5° | 109.3° |
| H11 | C17 | H12 | 109.4° | 109.2° |
| H13 | C | H14 | 109.5° | 109.5° |
| H13 | C | H15 | 109.5° | 109.5° |
| H14 | C | H15 | 109.5° | 109.4° |
| H17 | N3 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C13 | C14 | H7 | 180.0° | 179.9° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C11 | C10 | 1.4° | 0.1° |
| C13 | C12 | C11 | H5 | 178.6° | 179.9° |
| C12 | C13 | C14 | H8 | 179.7° | 180.0° |
| C14 | C13 | C12 | C11 | 1.0° | 0.2° |
| C13 | C14 | C15 | H8 | 180.0° | 179.9° |
| C13 | C14 | C15 | C10 | 0.1° | 0.2° |
| C13 | C14 | C15 | C16 | 178.8° | 179.3° |
| C14 | C13 | C12 | H6 | 179.0° | 179.8° |
| C12 | C11 | C10 | H5 | 180.0° | 180.0° |
| C12 | C11 | C10 | C15 | 0.9° | 0.1° |
| C12 | C11 | C10 | C9 | 179.7° | 179.7° |
| C11 | C12 | C13 | H7 | 179.0° | 179.9° |
| C14 | C15 | C10 | C11 | 0.2° | 0.3° |
| C14 | C15 | C10 | C16 | 178.7° | 179.5° |
| C14 | C15 | C10 | C9 | 179.0° | 179.6° |
| C14 | C15 | C16 | C17 | 81.9° | 78.0° |
| C14 | C15 | C16 | N4 | 159.1° | 165.7° |
| C15 | C14 | C13 | H7 | 179.7° | 179.9° |
| C14 | C15 | C16 | H9 | 37.9° | 43.5° |
| C11 | C10 | C15 | C9 | 178.8° | 179.9° |
| C11 | C10 | C15 | C16 | 178.5° | 179.2° |
| C11 | C10 | C9 | C8 | 168.6° | 161.4° |
| C11 | C10 | C9 | H3 | 71.0° | 41.2° |
| C11 | C10 | C9 | H4 | 48.1° | 78.4° |
| C10 | C11 | C12 | H6 | 178.6° | 179.9° |
| C10 | C15 | C16 | C17 | 99.5° | 101.5° |
| C10 | C15 | C16 | N4 | 19.6° | 14.8° |
| C15 | C10 | C9 | C8 | 12.7° | 18.7° |
| C15 | C10 | C9 | H3 | 107.8° | 138.9° |
| C15 | C10 | C9 | H4 | 133.1° | 101.5° |
| C15 | C10 | C11 | H5 | 179.0° | 179.8° |
| C10 | C15 | C14 | H8 | 179.9° | 179.7° |
| C10 | C15 | C16 | H9 | 140.8° | 136.9° |
| C16 | C15 | C10 | C9 | 0.3° | 0.9° |
| C15 | C16 | C17 | N4 | 119.8° | 117.7° |
| C15 | C16 | C17 | H9 | 119.7° | 121.5° |
| C15 | C16 | N4 | H9 | 120.9° | 122.0° |
| C15 | C16 | C17 | N5 | 74.2° | 68.8° |
| C15 | C16 | N4 | C7 | 136.6° | 129.6° |
| C15 | C16 | N4 | C8 | 54.5° | 49.6° |
| C16 | C15 | C14 | H8 | 1.2° | 0.7° |
| C15 | C16 | C17 | H11 | 46.0° | 52.0° |
| C15 | C16 | C17 | H12 | 165.7° | 171.5° |
| C10 | C9 | C8 | H3 | 120.4° | 120.2° |
| C10 | C9 | C8 | H4 | 120.4° | 120.2° |
| C10 | C9 | C8 | N4 | 45.2° | 49.6° |
| C10 | C9 | C8 | C18 | 77.2° | 67.6° |
| C10 | C9 | C8 | H2 | 164.8° | 170.5° |
| C10 | C9 | H3 | H4 | 118.6° | 119.5° |
| C9 | C10 | C11 | H5 | 0.3° | 0.3° |
| C17 | C16 | N4 | H9 | 120.1° | 120.6° |
| C16 | C17 | N5 | H11 | 120.1° | 120.5° |
| C16 | C17 | N5 | H12 | 120.1° | 120.0° |
| C17 | C16 | N4 | C7 | 104.4° | 113.0° |
| C17 | C16 | N4 | C8 | 64.6° | 67.8° |
| C16 | C17 | N5 | C18 | 15.9° | 19.0° |
| C16 | C17 | N5 | H10 | 164.1° | 159.6° |
| C16 | C17 | H11 | H12 | 119.6° | 119.6° |
| N4 | C16 | C17 | N5 | 45.6° | 48.9° |
| C16 | N4 | C8 | C9 | 68.9° | 69.1° |
| C16 | N4 | C7 | C8 | 167.0° | 179.2° |
| C16 | N4 | C7 | O | 3.6° | 5.2° |
| C16 | N4 | C7 | C4 | 175.5° | 174.8° |
| C16 | N4 | C8 | C18 | 49.8° | 48.6° |
| C16 | N4 | C8 | H2 | 172.0° | 170.0° |
| N4 | C16 | C17 | H11 | 165.7° | 169.7° |
| N4 | C16 | C17 | H12 | 74.5° | 70.8° |
| C17 | N5 | C18 | H10 | 180.0° | 178.7° |
| C17 | N5 | C18 | C8 | 1.3° | 1.1° |
| C17 | N5 | C18 | O1 | 179.6° | 179.0° |
| N5 | C17 | C16 | H9 | 166.1° | 169.7° |
| N5 | C17 | H11 | H12 | 119.6° | 119.3° |
| C9 | C8 | N4 | C7 | 123.1° | 110.1° |
| C9 | C8 | N4 | C18 | 118.7° | 117.7° |
| C9 | C8 | N4 | H2 | 119.1° | 120.9° |
| C9 | C8 | C18 | N5 | 102.1° | 102.1° |
| C9 | C8 | C18 | H2 | 117.8° | 122.0° |
| C9 | C8 | C18 | O1 | 76.9° | 77.9° |
| C8 | C9 | H3 | H4 | 118.7° | 119.7° |
| N4 | C7 | O | C4 | 179.1° | 180.0° |
| C7 | N4 | C8 | C18 | 118.2° | 132.2° |
| N4 | C7 | C4 | C3 | 58.9° | 75.1° |
| N4 | C7 | C4 | C5 | 135.0° | 104.8° |
| C7 | N4 | C8 | H2 | 4.0° | 10.8° |
| C7 | N4 | C16 | H9 | 15.7° | 7.6° |
| C8 | N4 | C7 | O | 163.5° | 174.0° |
| N4 | C8 | C18 | N5 | 17.5° | 14.5° |
| C8 | N4 | C7 | C4 | 17.4° | 6.0° |
| N4 | C8 | C18 | H2 | 122.5° | 121.4° |
| N4 | C8 | C18 | O1 | 163.4° | 165.6° |
| N4 | C8 | C9 | H3 | 75.2° | 169.8° |
| N4 | C8 | C9 | H4 | 165.7° | 70.6° |
| C8 | N4 | C16 | H9 | 175.3° | 171.6° |
| O | C7 | C4 | C3 | 120.2° | 104.9° |
| O | C7 | C4 | C5 | 45.9° | 75.2° |
| N5 | C18 | C8 | O1 | 179.1° | 179.9° |
| N5 | C18 | C8 | H2 | 140.0° | 135.9° |
| C18 | N5 | C17 | H11 | 136.1° | 139.6° |
| C18 | N5 | C17 | H12 | 104.2° | 100.9° |
| C7 | C4 | C3 | C5 | 167.1° | 179.9° |
| C7 | C4 | C3 | N2 | 175.1° | 180.0° |
| C7 | C4 | C5 | C6 | 173.0° | 180.0° |
| C7 | C4 | C3 | H1 | 4.8° | 0.0° |
| C7 | C4 | C5 | H16 | 7.0° | 0.0° |
| C18 | C8 | C9 | H3 | 162.4° | 52.6° |
| C18 | C8 | C9 | H4 | 43.3° | 172.3° |
| C8 | C18 | N5 | H10 | 178.7° | 177.6° |
| O1 | C18 | C8 | H2 | 40.9° | 44.1° |
| O1 | C18 | N5 | H10 | 0.4° | 2.3° |
| C | C1 | N2 | C3 | 1.6° | 0.3° |
| C | C1 | N2 | N | 178.3° | 179.7° |
| C | C1 | N2 | C2 | 178.2° | 179.7° |
| C | C1 | N | N1 | 178.2° | 179.7° |
| C1 | C | H13 | H14 | 120.0° | 120.1° |
| C1 | C | H13 | H15 | 120.0° | 120.0° |
| C1 | C | H14 | H15 | 119.9° | 120.0° |
| C4 | C3 | N2 | H1 | 180.0° | 180.0° |
| C4 | C3 | N2 | C1 | 178.5° | 180.0° |
| C4 | C3 | N2 | C2 | 5.4° | 0.0° |
| C3 | C4 | C5 | C6 | 7.1° | 0.1° |
| C3 | C4 | C5 | H16 | 172.9° | 179.9° |
| N2 | C3 | C4 | C5 | 8.1° | 0.1° |
| C3 | N2 | C1 | C2 | 176.6° | 180.0° |
| C3 | N2 | C1 | N | 176.7° | 180.0° |
| C3 | N2 | C2 | C6 | 1.1° | 0.0° |
| C3 | N2 | C2 | N1 | 177.2° | 180.0° |
| C4 | C5 | C6 | H16 | 180.0° | 180.0° |
| C4 | C5 | C6 | C2 | 3.0° | 0.1° |
| C4 | C5 | C6 | N3 | 177.3° | 180.0° |
| C5 | C4 | C3 | H1 | 171.9° | 180.0° |
| N2 | C1 | N | N1 | 0.0° | 0.0° |
| C1 | N2 | C2 | C6 | 178.1° | 180.0° |
| C1 | N2 | C2 | N1 | 0.2° | 0.0° |
| C1 | N2 | C3 | H1 | 1.5° | 0.0° |
| N2 | C1 | C | H13 | 178.0° | 90.0° |
| N2 | C1 | C | H14 | 58.0° | 150.0° |
| N2 | C1 | C | H15 | 62.0° | 30.0° |
| N | C1 | N2 | C2 | 0.1° | 0.0° |
| C1 | N | N1 | C2 | 0.1° | 0.0° |
| N | C1 | C | H13 | 0.0° | 89.7° |
| N | C1 | C | H14 | 120.0° | 30.4° |
| N | C1 | C | H15 | 120.0° | 150.3° |
| N2 | C2 | C6 | C5 | 0.1° | 0.1° |
| N2 | C2 | N1 | N | 0.2° | 0.0° |
| N2 | C2 | C6 | N1 | 177.8° | 179.9° |
| N2 | C2 | C6 | N3 | 179.7° | 180.0° |
| C2 | N2 | C3 | H1 | 174.6° | 180.0° |
| C5 | C6 | C2 | N3 | 179.8° | 179.9° |
| C5 | C6 | C2 | N1 | 177.9° | 180.0° |
| C5 | C6 | N3 | H17 | 180.0° | 179.8° |
| C5 | C6 | N3 | H18 | 60.0° | 0.0° |
| N | N1 | C2 | C6 | 177.8° | 180.0° |
| C2 | C6 | C5 | H16 | 177.0° | 179.9° |
| C2 | C6 | N3 | H17 | 0.2° | 0.1° |
| C2 | C6 | N3 | H18 | 120.2° | 180.0° |
| N1 | C2 | C6 | N3 | 1.9° | 0.1° |
| N3 | C6 | C5 | H16 | 2.7° | 0.0° |
| C6 | N3 | H17 | H18 | 120.0° | 179.9° |
| H2 | C8 | C9 | H3 | 44.4° | 69.3° |
| H2 | C8 | C9 | H4 | 74.7° | 50.3° |
| H5 | C11 | C12 | H6 | 1.4° | 0.1° |
| H6 | C12 | C13 | H7 | 1.0° | 0.1° |
| H7 | C13 | C14 | H8 | 0.3° | 0.1° |
| H9 | C16 | C17 | H11 | 73.8° | 69.5° |
| H9 | C16 | C17 | H12 | 46.0° | 50.0° |
| H10 | N5 | C17 | H11 | 43.9° | 39.1° |
| H10 | N5 | C17 | H12 | 75.8° | 80.4° |
| H13 | C | H14 | H15 | 120.0° | 120.0° |
