0TA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.51Å | 1.50Å | |
| N | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| N | C2 | sing | 1.33Å | 1.35Å | Aromatic |
| C1 | C12 | sing | 1.40Å | 1.42Å | Aromatic |
| N1 | C2 | sing | 1.38Å | 1.33Å | |
| C2 | N2 | doub | 1.32Å | 1.35Å | Aromatic |
| C12 | C11 | sing | 1.41Å | 1.44Å | |
| C12 | C3 | doub | 1.41Å | 1.43Å | Aromatic |
| C11 | C10 | doub | 1.37Å | 1.35Å | |
| N2 | C3 | sing | 1.33Å | 1.34Å | Aromatic |
| C3 | N3 | sing | 1.37Å | 1.43Å | |
| C14 | N4 | doub | 1.31Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.47Å | |
| C10 | C9 | sing | 1.46Å | 1.46Å | |
| N4 | N5 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C9 | sing | 1.35Å | 1.48Å | |
| N3 | C4 | sing | 1.47Å | 1.48Å | |
| C13 | C15 | doub | 1.37Å | 1.38Å | Aromatic |
| C9 | O | doub | 1.22Å | 1.22Å | |
| C8 | C4 | sing | 1.54Å | 1.53Å | |
| C8 | C7 | sing | 1.55Å | 1.50Å | |
| C4 | C5 | sing | 1.54Å | 1.53Å | |
| N5 | C15 | sing | 1.35Å | 1.33Å | Aromatic |
| C7 | C6 | sing | 1.55Å | 1.50Å | |
| C5 | C6 | sing | 1.54Å | 1.50Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C8 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.08Å | 1.08Å | |
| N5 | H | sing | 0.97Å | 1.00Å | |
| C14 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H15 | sing | 1.08Å | 1.08Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H1 | sing | 1.09Å | 1.10Å | |
| C | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C1 | N | 115.9° | 120.7° |
| C | C1 | C12 | 122.2° | 120.7° |
| C1 | C | H2 | 109.5° | 109.5° |
| C1 | C | H1 | 109.4° | 109.5° |
| C1 | C | H3 | 109.5° | 109.5° |
| C1 | N | C2 | 117.6° | 121.2° |
| N | C1 | C12 | 121.9° | 118.6° |
| N | C2 | N1 | 117.4° | 118.8° |
| N | C2 | N2 | 125.6° | 122.4° |
| C1 | C12 | C11 | 124.5° | 121.2° |
| C1 | C12 | C3 | 115.7° | 118.6° |
| N1 | C2 | N2 | 117.0° | 118.8° |
| C2 | N1 | H5 | 109.5° | 120.0° |
| C2 | N1 | H4 | 109.4° | 120.0° |
| C2 | N2 | C3 | 117.7° | 120.5° |
| C11 | C12 | C3 | 119.8° | 120.2° |
| C12 | C11 | C10 | 122.3° | 119.0° |
| C12 | C11 | H15 | 118.9° | 120.5° |
| C12 | C3 | N2 | 121.6° | 118.7° |
| C12 | C3 | N3 | 119.6° | 120.4° |
| C11 | C10 | C13 | 120.2° | 120.2° |
| C11 | C10 | C9 | 120.2° | 119.4° |
| C10 | C11 | H15 | 118.9° | 120.5° |
| N2 | C3 | N3 | 118.8° | 120.9° |
| C3 | N3 | C9 | 119.2° | 120.6° |
| C3 | N3 | C4 | 119.9° | 119.6° |
| N4 | C14 | C13 | 112.2° | 108.1° |
| C14 | N4 | N5 | 105.1° | 108.5° |
| N4 | C14 | H16 | 123.9° | 126.0° |
| C14 | C13 | C10 | 125.6° | 126.3° |
| C14 | C13 | C15 | 102.7° | 107.5° |
| C13 | C14 | H16 | 123.9° | 125.9° |
| C13 | C10 | C9 | 119.1° | 120.3° |
| C10 | C13 | C15 | 131.6° | 126.2° |
| C10 | C9 | N3 | 118.9° | 120.3° |
| C10 | C9 | O | 124.4° | 119.9° |
| N4 | N5 | C15 | 111.4° | 108.2° |
| N4 | N5 | H | 124.3° | 125.9° |
| C9 | N3 | C4 | 120.9° | 119.7° |
| N3 | C9 | O | 116.8° | 119.8° |
| N3 | C4 | C8 | 115.0° | 110.0° |
| N3 | C4 | C5 | 114.7° | 110.0° |
| N3 | C4 | H6 | 106.2° | 110.1° |
| C13 | C15 | N5 | 108.6° | 107.6° |
| C13 | C15 | H17 | 125.7° | 126.2° |
| C4 | C8 | C7 | 104.4° | 104.2° |
| C8 | C4 | C5 | 108.9° | 106.6° |
| C8 | C4 | H6 | 105.7° | 110.1° |
| C4 | C8 | H13 | 110.7° | 110.5° |
| C4 | C8 | H14 | 110.7° | 110.5° |
| C8 | C7 | C6 | 106.8° | 102.7° |
| C8 | C7 | H12 | 110.1° | 110.7° |
| C8 | C7 | H11 | 110.2° | 110.9° |
| C7 | C8 | H13 | 110.7° | 110.4° |
| C7 | C8 | H14 | 110.7° | 110.4° |
| C4 | C5 | C6 | 105.0° | 106.6° |
| C5 | C4 | H6 | 105.6° | 110.1° |
| C4 | C5 | H8 | 110.6° | 110.1° |
| C4 | C5 | H7 | 110.6° | 110.0° |
| N5 | C15 | H17 | 125.7° | 126.2° |
| C15 | N5 | H | 124.3° | 125.9° |
| C7 | C6 | C5 | 107.9° | 104.2° |
| C7 | C6 | H9 | 109.9° | 110.5° |
| C7 | C6 | H10 | 109.8° | 110.6° |
| C6 | C7 | H12 | 110.2° | 110.8° |
| C6 | C7 | H11 | 110.1° | 110.8° |
| C6 | C5 | H8 | 110.6° | 110.0° |
| C6 | C5 | H7 | 110.6° | 110.0° |
| C5 | C6 | H9 | 109.9° | 110.5° |
| C5 | C6 | H10 | 109.9° | 110.5° |
| H5 | N1 | H4 | 109.5° | 120.0° |
| H8 | C5 | H7 | 109.5° | 110.0° |
| H9 | C6 | H10 | 109.4° | 110.5° |
| H12 | C7 | H11 | 109.5° | 110.7° |
| H13 | C8 | H14 | 109.5° | 110.6° |
| H2 | C | H1 | 109.5° | 109.4° |
| H2 | C | H3 | 109.5° | 109.4° |
| H1 | C | H3 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C1 | N | C12 | 176.6° | 179.5° |
| C | C1 | N | C2 | 175.0° | 179.5° |
| C | C1 | C12 | C11 | 1.9° | 0.0° |
| C | C1 | C12 | C3 | 175.4° | 179.5° |
| C1 | C | H2 | H1 | 120.0° | 120.1° |
| C1 | C | H2 | H3 | 120.0° | 120.0° |
| C1 | C | H1 | H3 | 120.0° | 120.0° |
| C1 | N | C2 | N1 | 174.8° | 180.0° |
| C1 | N | C2 | N2 | 1.6° | 0.0° |
| N | C1 | C12 | C11 | 178.3° | 179.5° |
| N | C1 | C12 | C3 | 1.0° | 0.0° |
| N | C1 | C | H2 | 0.0° | 90.5° |
| N | C1 | C | H1 | 120.0° | 29.5° |
| N | C1 | C | H3 | 120.0° | 149.5° |
| C2 | N | C1 | C12 | 1.6° | 0.0° |
| N | C2 | N1 | N2 | 176.7° | 180.0° |
| N | C2 | N2 | C3 | 0.8° | 0.0° |
| N | C2 | N1 | H5 | 0.0° | 180.0° |
| N | C2 | N1 | H4 | 120.0° | 0.3° |
| C1 | C12 | C11 | C3 | 177.2° | 179.5° |
| C1 | C12 | C11 | C10 | 173.9° | 179.8° |
| C1 | C12 | C3 | N2 | 0.2° | 0.0° |
| C1 | C12 | C3 | N3 | 177.4° | 180.0° |
| C1 | C12 | C11 | H15 | 6.1° | 0.2° |
| C12 | C1 | C | H2 | 176.6° | 90.0° |
| C12 | C1 | C | H1 | 56.6° | 150.0° |
| C12 | C1 | C | H3 | 63.4° | 30.0° |
| N1 | C2 | N2 | C3 | 175.6° | 180.0° |
| C2 | N1 | H5 | H4 | 120.0° | 179.8° |
| C2 | N2 | C3 | C12 | 0.1° | 0.0° |
| C2 | N2 | C3 | N3 | 177.5° | 180.0° |
| N2 | C2 | N1 | H5 | 176.7° | 0.0° |
| N2 | C2 | N1 | H4 | 63.3° | 179.7° |
| C12 | C11 | C10 | H15 | 180.0° | 179.6° |
| C11 | C12 | C3 | N2 | 177.6° | 179.5° |
| C11 | C12 | C3 | N3 | 0.0° | 0.5° |
| C12 | C11 | C10 | C13 | 167.2° | 179.5° |
| C12 | C11 | C10 | C9 | 4.4° | 0.5° |
| C3 | C12 | C11 | C10 | 3.3° | 0.7° |
| C12 | C3 | N2 | N3 | 177.6° | 180.0° |
| C12 | C3 | N3 | C9 | 1.8° | 0.0° |
| C12 | C3 | N3 | C4 | 177.7° | 179.7° |
| C3 | C12 | C11 | H15 | 176.7° | 179.7° |
| C11 | C10 | C13 | C14 | 18.9° | 115.4° |
| C11 | C10 | C13 | C9 | 171.7° | 180.0° |
| C11 | C10 | C9 | N3 | 2.3° | 0.0° |
| C11 | C10 | C13 | C15 | 165.4° | 65.1° |
| C11 | C10 | C9 | O | 176.5° | 180.0° |
| N2 | C3 | N3 | C9 | 175.8° | 180.0° |
| N2 | C3 | N3 | C4 | 4.7° | 0.3° |
| C3 | N3 | C9 | C10 | 0.8° | 0.3° |
| C3 | N3 | C9 | C4 | 179.5° | 179.7° |
| C3 | N3 | C9 | O | 179.7° | 179.8° |
| C3 | N3 | C4 | C8 | 111.3° | 113.8° |
| C3 | N3 | C4 | C5 | 121.3° | 129.0° |
| C3 | N3 | C4 | H6 | 5.1° | 7.6° |
| N4 | C14 | C13 | H16 | 180.0° | 179.5° |
| N4 | C14 | C13 | C10 | 176.1° | 179.9° |
| N4 | C14 | C13 | C15 | 0.6° | 0.5° |
| C14 | N4 | N5 | C15 | 0.3° | 0.3° |
| C14 | N4 | N5 | H | 179.6° | 179.8° |
| C14 | C13 | C10 | C15 | 175.7° | 179.6° |
| C14 | C13 | C10 | C9 | 169.4° | 64.6° |
| C13 | C14 | N4 | N5 | 0.2° | 0.5° |
| C14 | C13 | C15 | N5 | 0.8° | 0.3° |
| C14 | C13 | C15 | H17 | 179.2° | 179.8° |
| C13 | C10 | C9 | N3 | 169.4° | 180.0° |
| C13 | C10 | C9 | O | 11.8° | 0.0° |
| C10 | C13 | C15 | N5 | 175.6° | 179.9° |
| C10 | C13 | C15 | H17 | 4.4° | 0.2° |
| C10 | C13 | C14 | H16 | 3.9° | 0.4° |
| C13 | C10 | C11 | H15 | 12.8° | 0.1° |
| C10 | C9 | N3 | O | 178.9° | 180.0° |
| C10 | C9 | N3 | C4 | 178.7° | 180.0° |
| C9 | C10 | C13 | C15 | 6.3° | 115.0° |
| C9 | C10 | C11 | H15 | 175.6° | 180.0° |
| N4 | N5 | C15 | C13 | 0.8° | 0.0° |
| N4 | N5 | C15 | H | 180.0° | 179.9° |
| N4 | N5 | C15 | H17 | 179.2° | 179.9° |
| N5 | N4 | C14 | H16 | 179.8° | 180.0° |
| C9 | N3 | C4 | C8 | 68.2° | 65.9° |
| C9 | N3 | C4 | C5 | 59.1° | 51.3° |
| C9 | N3 | C4 | H6 | 175.4° | 172.7° |
| C4 | N3 | C9 | O | 0.2° | 0.0° |
| N3 | C4 | C8 | C5 | 130.2° | 119.2° |
| N3 | C4 | C8 | H6 | 116.8° | 121.4° |
| N3 | C4 | C8 | C7 | 114.4° | 95.7° |
| N3 | C4 | C5 | H6 | 116.6° | 121.4° |
| N3 | C4 | C5 | C6 | 130.3° | 119.3° |
| N3 | C4 | C5 | H8 | 11.0° | 0.0° |
| N3 | C4 | C5 | H7 | 110.4° | 121.4° |
| N3 | C4 | C8 | H13 | 126.5° | 145.7° |
| N3 | C4 | C8 | H14 | 4.8° | 23.0° |
| C13 | C15 | N5 | H17 | 180.0° | 179.9° |
| C13 | C15 | N5 | H | 179.2° | 179.9° |
| C15 | C13 | C14 | H16 | 179.4° | 180.0° |
| C4 | C8 | C7 | H13 | 119.2° | 118.7° |
| C4 | C8 | C7 | H14 | 119.2° | 118.7° |
| C8 | C4 | C5 | H6 | 113.1° | 119.3° |
| C4 | C8 | C7 | C6 | 25.6° | 37.9° |
| C8 | C4 | C5 | C6 | 0.1° | 0.0° |
| C8 | C4 | C5 | H8 | 119.4° | 119.3° |
| C8 | C4 | C5 | H7 | 119.2° | 119.3° |
| C4 | C8 | C7 | H12 | 145.2° | 80.4° |
| C4 | C8 | C7 | H11 | 94.0° | 156.3° |
| C4 | C8 | H13 | H14 | 122.4° | 122.7° |
| C7 | C8 | C4 | C5 | 15.9° | 23.6° |
| C8 | C7 | C6 | H12 | 119.6° | 118.3° |
| C8 | C7 | C6 | H11 | 119.6° | 118.5° |
| C8 | C7 | C6 | C5 | 26.6° | 37.9° |
| C7 | C8 | C4 | H6 | 128.9° | 142.9° |
| C8 | C7 | C6 | H9 | 93.2° | 156.6° |
| C8 | C7 | C6 | H10 | 146.4° | 80.8° |
| C8 | C7 | H12 | H11 | 121.3° | 123.4° |
| C7 | C8 | H13 | H14 | 122.4° | 122.6° |
| C4 | C5 | C6 | C7 | 16.0° | 23.6° |
| C4 | C5 | C6 | H8 | 119.3° | 119.3° |
| C4 | C5 | C6 | H7 | 119.3° | 119.3° |
| C4 | C5 | H8 | H7 | 122.1° | 121.4° |
| C4 | C5 | C6 | H9 | 103.8° | 142.3° |
| C4 | C5 | C6 | H10 | 135.8° | 95.2° |
| C5 | C4 | C8 | H13 | 103.3° | 95.1° |
| C5 | C4 | C8 | H14 | 135.0° | 142.2° |
| C7 | C6 | C5 | H9 | 119.8° | 118.7° |
| C7 | C6 | C5 | H10 | 119.8° | 118.8° |
| C7 | C6 | C5 | H8 | 103.3° | 95.7° |
| C7 | C6 | C5 | H7 | 135.3° | 143.0° |
| C7 | C6 | H9 | H10 | 120.7° | 122.7° |
| C6 | C7 | H12 | H11 | 121.2° | 123.2° |
| C6 | C7 | C8 | H13 | 93.6° | 80.7° |
| C6 | C7 | C8 | H14 | 144.8° | 156.6° |
| C6 | C5 | C4 | H6 | 113.2° | 119.3° |
| C6 | C5 | H8 | H7 | 122.1° | 121.4° |
| C5 | C6 | H9 | H10 | 120.7° | 122.5° |
| C5 | C6 | C7 | H12 | 146.2° | 80.4° |
| C5 | C6 | C7 | H11 | 93.0° | 156.4° |
| H6 | C4 | C5 | H8 | 127.6° | 121.4° |
| H6 | C4 | C5 | H7 | 6.2° | 0.0° |
| H6 | C4 | C8 | H13 | 9.7° | 24.3° |
| H6 | C4 | C8 | H14 | 112.0° | 98.4° |
| H8 | C5 | C6 | H9 | 137.0° | 23.0° |
| H8 | C5 | C6 | H10 | 16.5° | 145.5° |
| H7 | C5 | C6 | H9 | 15.6° | 98.4° |
| H7 | C5 | C6 | H10 | 104.9° | 24.1° |
| H9 | C6 | C7 | H12 | 26.4° | 38.3° |
| H9 | C6 | C7 | H11 | 147.2° | 84.9° |
| H10 | C6 | C7 | H12 | 94.0° | 160.9° |
| H10 | C6 | C7 | H11 | 26.8° | 37.7° |
| H12 | C7 | C8 | H13 | 26.0° | 161.0° |
| H12 | C7 | C8 | H14 | 95.6° | 38.3° |
| H11 | C7 | C8 | H13 | 146.8° | 37.7° |
| H11 | C7 | C8 | H14 | 25.2° | 85.0° |
| H17 | C15 | N5 | H | 0.8° | 0.0° |
| H2 | C | H1 | H3 | 120.0° | 119.9° |
