OAO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C13 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | N1 | sing | 1.40Å | 1.41Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| N1 | C10 | sing | 1.35Å | 1.34Å | |
| O2 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| CL | C6 | sing | 1.74Å | 1.74Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | O1 | sing | 1.36Å | 1.37Å | |
| O1 | C3 | sing | 1.43Å | 1.43Å | |
| C3 | C2 | sing | 1.51Å | 1.49Å | |
| C2 | O | sing | 1.34Å | 1.34Å | Aromatic |
| C2 | N3 | doub | 1.31Å | 1.29Å | Aromatic |
| O | N | sing | 1.21Å | 1.42Å | Aromatic |
| N3 | C1 | sing | 1.35Å | 1.37Å | Aromatic |
| C1 | N | doub | 1.30Å | 1.30Å | Aromatic |
| C1 | C | sing | 1.51Å | 1.49Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C | H15 | sing | 1.09Å | 1.10Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | N2 | C12 | 117.5° | 121.8° |
| N2 | C13 | C14 | 123.6° | 120.9° |
| N2 | C13 | H4 | 118.2° | 119.5° |
| N2 | C12 | C11 | 122.9° | 120.6° |
| N2 | C12 | H10 | 118.5° | 119.7° |
| C13 | C14 | C15 | 119.5° | 119.3° |
| C14 | C13 | H4 | 118.2° | 119.5° |
| C13 | C14 | H9 | 120.2° | 120.4° |
| C12 | C11 | C15 | 119.2° | 119.1° |
| C12 | C11 | N1 | 120.9° | 120.5° |
| C11 | C12 | H10 | 118.5° | 119.7° |
| C14 | C15 | C11 | 117.3° | 118.3° |
| C14 | C15 | C16 | 120.5° | 120.9° |
| C15 | C14 | H9 | 120.3° | 120.3° |
| C15 | C11 | N1 | 119.9° | 120.5° |
| C11 | C15 | C16 | 122.0° | 120.8° |
| C11 | N1 | C10 | 125.2° | 120.0° |
| C11 | N1 | H1 | 117.4° | 120.0° |
| C15 | C16 | H6 | 109.5° | 109.4° |
| C15 | C16 | H7 | 109.5° | 109.4° |
| C15 | C16 | H8 | 109.5° | 109.5° |
| N1 | C10 | O2 | 123.9° | 120.0° |
| N1 | C10 | C9 | 114.1° | 120.0° |
| C10 | N1 | H1 | 117.4° | 120.0° |
| O2 | C10 | C9 | 122.0° | 120.0° |
| C10 | C9 | C8 | 111.0° | 109.4° |
| C10 | C9 | H11 | 109.1° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.5° |
| C9 | C8 | C7 | 120.3° | 119.9° |
| C9 | C8 | C17 | 120.2° | 120.0° |
| C8 | C9 | H11 | 109.1° | 109.5° |
| C8 | C9 | H12 | 109.1° | 109.5° |
| CL | C6 | C7 | 119.0° | 120.0° |
| CL | C6 | C5 | 119.1° | 120.0° |
| C8 | C7 | C6 | 119.5° | 120.1° |
| C7 | C8 | C17 | 119.5° | 120.1° |
| C8 | C7 | H3 | 120.3° | 119.9° |
| C7 | C6 | C5 | 121.9° | 120.0° |
| C6 | C7 | H3 | 120.2° | 120.0° |
| C8 | C17 | C4 | 119.8° | 119.9° |
| C8 | C17 | H5 | 120.1° | 120.0° |
| C6 | C5 | C4 | 118.2° | 119.9° |
| C6 | C5 | H2 | 120.9° | 120.1° |
| C17 | C4 | C5 | 121.1° | 119.9° |
| C17 | C4 | O1 | 124.2° | 120.0° |
| C4 | C17 | H5 | 120.1° | 120.1° |
| C5 | C4 | O1 | 114.7° | 120.0° |
| C4 | C5 | H2 | 120.9° | 120.0° |
| C4 | O1 | C3 | 119.2° | 117.0° |
| O1 | C3 | C2 | 111.4° | 109.5° |
| O1 | C3 | H13 | 109.0° | 109.4° |
| O1 | C3 | H14 | 109.0° | 109.4° |
| C3 | C2 | O | 120.7° | 126.5° |
| C3 | C2 | N3 | 125.7° | 126.6° |
| C2 | C3 | H13 | 109.0° | 109.5° |
| C2 | C3 | H14 | 109.0° | 109.6° |
| O | C2 | N3 | 113.6° | 106.9° |
| C2 | O | N | 105.9° | 109.8° |
| C2 | N3 | C1 | 102.9° | 105.6° |
| O | N | C1 | 103.0° | 110.3° |
| N3 | C1 | N | 114.7° | 107.4° |
| N3 | C1 | C | 121.2° | 126.3° |
| N | C1 | C | 124.1° | 126.3° |
| C1 | C | H15 | 109.5° | 109.5° |
| C1 | C | H16 | 109.5° | 109.5° |
| C1 | C | H17 | 109.5° | 109.5° |
| H6 | C16 | H7 | 109.5° | 109.5° |
| H6 | C16 | H8 | 109.5° | 109.5° |
| H7 | C16 | H8 | 109.4° | 109.5° |
| H11 | C9 | H12 | 109.5° | 109.5° |
| H13 | C3 | H14 | 109.4° | 109.4° |
| H15 | C | H16 | 109.5° | 109.5° |
| H15 | C | H17 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C13 | C14 | H4 | 180.0° | 179.7° |
| C13 | N2 | C12 | C11 | 1.0° | 0.0° |
| N2 | C13 | C14 | C15 | 0.0° | 0.3° |
| N2 | C13 | C14 | H9 | 179.9° | 179.7° |
| C13 | N2 | C12 | H10 | 179.0° | 179.9° |
| C12 | N2 | C13 | C14 | 1.0° | 0.1° |
| N2 | C12 | C11 | H10 | 180.0° | 180.0° |
| N2 | C12 | C11 | C15 | 0.1° | 0.2° |
| N2 | C12 | C11 | N1 | 178.2° | 179.7° |
| C12 | N2 | C13 | H4 | 179.0° | 179.7° |
| C13 | C14 | C15 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C11 | 1.0° | 0.5° |
| C13 | C14 | C15 | C16 | 174.8° | 180.0° |
| C12 | C11 | C15 | C14 | 1.0° | 0.5° |
| C12 | C11 | C15 | N1 | 178.3° | 180.0° |
| C12 | C11 | C15 | C16 | 174.8° | 180.0° |
| C12 | C11 | N1 | C10 | 77.8° | 24.7° |
| C12 | C11 | N1 | H1 | 102.2° | 155.6° |
| C14 | C15 | C11 | C16 | 175.8° | 179.5° |
| C14 | C15 | C11 | N1 | 179.3° | 179.5° |
| C15 | C14 | C13 | H4 | 180.0° | 180.0° |
| C14 | C15 | C16 | H6 | 92.1° | 90.5° |
| C14 | C15 | C16 | H7 | 147.9° | 29.5° |
| C14 | C15 | C16 | H8 | 27.9° | 149.5° |
| C15 | C11 | N1 | C10 | 100.5° | 155.3° |
| C15 | C11 | N1 | H1 | 79.5° | 24.4° |
| C11 | C15 | C16 | H6 | 92.2° | 90.0° |
| C11 | C15 | C16 | H7 | 27.8° | 150.0° |
| C11 | C15 | C16 | H8 | 147.8° | 30.0° |
| C11 | C15 | C14 | H9 | 179.0° | 179.5° |
| C15 | C11 | C12 | H10 | 179.9° | 179.7° |
| N1 | C11 | C15 | C16 | 3.5° | 0.0° |
| C11 | N1 | C10 | H1 | 180.0° | 179.7° |
| C11 | N1 | C10 | O2 | 2.3° | 5.4° |
| C11 | N1 | C10 | C9 | 178.4° | 174.6° |
| N1 | C11 | C12 | H10 | 1.8° | 0.3° |
| C15 | C16 | H6 | H7 | 120.0° | 119.9° |
| C15 | C16 | H6 | H8 | 120.0° | 120.0° |
| C15 | C16 | H7 | H8 | 120.0° | 120.0° |
| C16 | C15 | C14 | H9 | 5.2° | 0.0° |
| N1 | C10 | O2 | C9 | 179.2° | 179.9° |
| N1 | C10 | C9 | C8 | 177.7° | 180.0° |
| N1 | C10 | C9 | H11 | 62.0° | 60.0° |
| N1 | C10 | C9 | H12 | 57.5° | 60.0° |
| O2 | C10 | C9 | C8 | 3.0° | 0.0° |
| O2 | C10 | N1 | H1 | 177.7° | 174.3° |
| O2 | C10 | C9 | H11 | 117.2° | 120.0° |
| O2 | C10 | C9 | H12 | 123.2° | 120.0° |
| C10 | C9 | C8 | H11 | 120.2° | 120.0° |
| C10 | C9 | C8 | H12 | 120.2° | 120.0° |
| C10 | C9 | C8 | C7 | 99.0° | 90.0° |
| C10 | C9 | C8 | C17 | 81.9° | 89.7° |
| C9 | C10 | N1 | H1 | 1.6° | 5.7° |
| C10 | C9 | H11 | H12 | 119.3° | 120.0° |
| C9 | C8 | C7 | C17 | 179.1° | 179.7° |
| C9 | C8 | C7 | C6 | 179.0° | 180.0° |
| C9 | C8 | C17 | C4 | 178.8° | 179.7° |
| C9 | C8 | C7 | H3 | 1.0° | 0.2° |
| C9 | C8 | C17 | H5 | 1.2° | 0.3° |
| C8 | C9 | H11 | H12 | 119.3° | 120.0° |
| CL | C6 | C7 | C8 | 175.6° | 180.0° |
| CL | C6 | C7 | C5 | 176.4° | 180.0° |
| CL | C6 | C5 | C4 | 174.7° | 180.0° |
| CL | C6 | C5 | H2 | 5.4° | 0.0° |
| CL | C6 | C7 | H3 | 4.4° | 0.2° |
| C8 | C7 | C6 | H3 | 180.0° | 179.8° |
| C8 | C7 | C6 | C5 | 0.8° | 0.0° |
| C7 | C8 | C17 | C4 | 0.3° | 0.6° |
| C7 | C8 | C17 | H5 | 179.7° | 180.0° |
| C7 | C8 | C9 | H11 | 140.7° | 150.0° |
| C7 | C8 | C9 | H12 | 21.2° | 29.9° |
| C6 | C7 | C8 | C17 | 0.1° | 0.3° |
| C7 | C6 | C5 | C4 | 1.7° | 0.0° |
| C7 | C6 | C5 | H2 | 178.2° | 180.0° |
| C8 | C17 | C4 | H5 | 180.0° | 179.4° |
| C8 | C17 | C4 | C5 | 1.2° | 0.6° |
| C8 | C17 | C4 | O1 | 179.8° | 179.7° |
| C17 | C8 | C7 | H3 | 179.9° | 180.0° |
| C17 | C8 | C9 | H11 | 38.4° | 30.3° |
| C17 | C8 | C9 | H12 | 157.9° | 150.3° |
| C6 | C5 | C4 | C17 | 1.9° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | O1 | 179.3° | 180.0° |
| C5 | C6 | C7 | H3 | 179.2° | 179.7° |
| C17 | C4 | C5 | O1 | 178.8° | 179.7° |
| C17 | C4 | O1 | C3 | 4.2° | 179.7° |
| C17 | C4 | C5 | H2 | 178.1° | 179.7° |
| C5 | C4 | O1 | C3 | 174.5° | 0.1° |
| C5 | C4 | C17 | H5 | 178.8° | 180.0° |
| C4 | O1 | C3 | C2 | 80.1° | 180.0° |
| O1 | C4 | C5 | H2 | 0.7° | 0.0° |
| O1 | C4 | C17 | H5 | 0.1° | 0.4° |
| C4 | O1 | C3 | H13 | 159.6° | 60.0° |
| C4 | O1 | C3 | H14 | 40.2° | 59.9° |
| O1 | C3 | C2 | H13 | 120.3° | 120.0° |
| O1 | C3 | C2 | H14 | 120.3° | 120.0° |
| O1 | C3 | C2 | O | 13.7° | 90.0° |
| O1 | C3 | C2 | N3 | 167.6° | 90.0° |
| O1 | C3 | H13 | H14 | 119.1° | 119.9° |
| C3 | C2 | O | N3 | 178.8° | 180.0° |
| C3 | C2 | O | N | 178.7° | 180.0° |
| C3 | C2 | N3 | C1 | 178.5° | 180.0° |
| C2 | C3 | H13 | H14 | 119.1° | 120.1° |
| O | C2 | N3 | C1 | 0.2° | 0.0° |
| C2 | O | N | C1 | 0.1° | 0.0° |
| O | C2 | C3 | H13 | 106.6° | 150.0° |
| O | C2 | C3 | H14 | 134.1° | 30.0° |
| N3 | C2 | O | N | 0.1° | 0.0° |
| C2 | N3 | C1 | N | 0.3° | 0.0° |
| C2 | N3 | C1 | C | 179.9° | 180.0° |
| N3 | C2 | C3 | H13 | 72.1° | 30.0° |
| N3 | C2 | C3 | H14 | 47.3° | 150.0° |
| O | N | C1 | N3 | 0.2° | 0.0° |
| O | N | C1 | C | 179.8° | 180.0° |
| N3 | C1 | N | C | 179.6° | 180.0° |
| N3 | C1 | C | H15 | 0.0° | 90.0° |
| N3 | C1 | C | H16 | 120.0° | 150.0° |
| N3 | C1 | C | H17 | 120.0° | 30.0° |
| N | C1 | C | H15 | 179.6° | 90.0° |
| N | C1 | C | H16 | 59.6° | 30.0° |
| N | C1 | C | H17 | 60.4° | 149.9° |
| C1 | C | H15 | H16 | 120.0° | 120.0° |
| C1 | C | H15 | H17 | 120.0° | 120.1° |
| C1 | C | H16 | H17 | 120.0° | 120.0° |
| H4 | C13 | C14 | H9 | 0.0° | 0.1° |
| H6 | C16 | H7 | H8 | 120.0° | 120.1° |
| H15 | C | H16 | H17 | 120.0° | 120.0° |
