A1B2D
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N | C1 | sing | 1.35Å | 1.34Å | Aromatic |
| C1 | C2 | doub | 1.35Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.42Å | Aromatic |
| N1 | C3 | doub | 1.30Å | 1.30Å | Aromatic |
| N | N1 | sing | 1.40Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | C5 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C7 | sing | 1.53Å | 1.55Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| O | C8 | doub | 1.21Å | 1.22Å | |
| C8 | N2 | sing | 1.35Å | 1.35Å | |
| N2 | C9 | sing | 1.47Å | 1.47Å | |
| C9 | C10 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | sing | 1.53Å | 1.54Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| N3 | C13 | sing | 1.35Å | 1.32Å | |
| C13 | O1 | doub | 1.21Å | 1.24Å | |
| C14 | C12 | sing | 1.53Å | 1.53Å | |
| N2 | C14 | sing | 1.47Å | 1.47Å | |
| N3 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H | sing | 1.09Å | 1.10Å | |
| C10 | H14 | sing | 1.09Å | 1.10Å | |
| C10 | H15 | sing | 1.09Å | 1.10Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C | H3 | sing | 1.09Å | 1.10Å | |
| C | H2 | sing | 1.09Å | 1.10Å | |
| C | H4 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C1 | 127.5° | 126.0° |
| C | N | N1 | 119.3° | 126.0° |
| N | C | H3 | 109.5° | 109.4° |
| N | C | H2 | 109.5° | 109.5° |
| N | C | H4 | 109.5° | 109.5° |
| N | C1 | C2 | 106.2° | 107.6° |
| C1 | N | N1 | 113.1° | 108.0° |
| N | C1 | H5 | 126.9° | 126.2° |
| C1 | C2 | C3 | 104.8° | 108.0° |
| C1 | C2 | C7 | 134.2° | 128.3° |
| C2 | C1 | H5 | 126.9° | 126.2° |
| C2 | C3 | N1 | 111.4° | 108.2° |
| C2 | C3 | C4 | 124.3° | 123.5° |
| C3 | C2 | C7 | 121.1° | 123.6° |
| C3 | N1 | N | 104.4° | 108.2° |
| N1 | C3 | C4 | 124.2° | 128.3° |
| C3 | C4 | C5 | 111.8° | 108.2° |
| C3 | C4 | H7 | 108.9° | 109.7° |
| C3 | C4 | H6 | 108.9° | 109.7° |
| C4 | C5 | C6 | 111.0° | 109.8° |
| C5 | C4 | H7 | 108.9° | 109.7° |
| C5 | C4 | H6 | 108.9° | 109.7° |
| C4 | C5 | H9 | 109.1° | 109.5° |
| C4 | C5 | H8 | 109.1° | 109.4° |
| C5 | C6 | C7 | 111.3° | 109.7° |
| C6 | C5 | H9 | 109.1° | 109.4° |
| C6 | C5 | H8 | 109.1° | 109.4° |
| C5 | C6 | H11 | 109.0° | 109.4° |
| C5 | C6 | H10 | 109.0° | 109.5° |
| C6 | C7 | C2 | 109.7° | 108.2° |
| C6 | C7 | C8 | 110.5° | 109.7° |
| C7 | C6 | H11 | 109.0° | 109.4° |
| C7 | C6 | H10 | 109.0° | 109.4° |
| C6 | C7 | H | 109.9° | 109.7° |
| C2 | C7 | C8 | 106.2° | 109.7° |
| C2 | C7 | H | 110.3° | 109.8° |
| C7 | C8 | O | 119.2° | 120.0° |
| C7 | C8 | N2 | 118.9° | 120.0° |
| C8 | C7 | H | 110.3° | 109.7° |
| O | C8 | N2 | 121.8° | 120.0° |
| C8 | N2 | C9 | 125.4° | 120.6° |
| C8 | N2 | C14 | 122.1° | 120.6° |
| N2 | C9 | C10 | 111.1° | 108.8° |
| C9 | N2 | C14 | 112.5° | 118.8° |
| N2 | C9 | H12 | 109.1° | 109.6° |
| N2 | C9 | H13 | 109.1° | 109.7° |
| C9 | C10 | C11 | 111.2° | 109.3° |
| C9 | C10 | H14 | 109.0° | 109.5° |
| C9 | C10 | H15 | 109.1° | 109.5° |
| C10 | C9 | H12 | 109.1° | 109.6° |
| C10 | C9 | H13 | 109.1° | 109.6° |
| C10 | C11 | C12 | 112.0° | 109.6° |
| C11 | C10 | H14 | 109.0° | 109.5° |
| C11 | C10 | H15 | 109.0° | 109.5° |
| C10 | C11 | H16 | 108.8° | 109.5° |
| C10 | C11 | H17 | 108.8° | 109.4° |
| C11 | C12 | C13 | 111.7° | 109.5° |
| C11 | C12 | C14 | 109.4° | 109.3° |
| C11 | C12 | H1 | 106.0° | 109.5° |
| C12 | C11 | H16 | 108.9° | 109.5° |
| C12 | C11 | H17 | 108.9° | 109.4° |
| C12 | C13 | N3 | 115.9° | 120.0° |
| C12 | C13 | O1 | 121.3° | 120.0° |
| C13 | C12 | C14 | 116.7° | 109.5° |
| C13 | C12 | H1 | 106.2° | 109.5° |
| N3 | C13 | O1 | 122.8° | 120.0° |
| C13 | N3 | H19 | 120.0° | 120.0° |
| C13 | N3 | H18 | 120.0° | 120.1° |
| C12 | C14 | N2 | 109.8° | 108.8° |
| C14 | C12 | H1 | 106.1° | 109.5° |
| C12 | C14 | H20 | 109.4° | 109.5° |
| C12 | C14 | H21 | 109.4° | 109.6° |
| N2 | C14 | H20 | 109.4° | 109.6° |
| N2 | C14 | H21 | 109.4° | 109.7° |
| H19 | N3 | H18 | 120.0° | 120.0° |
| H7 | C4 | H6 | 109.5° | 109.7° |
| H9 | C5 | H8 | 109.5° | 109.4° |
| H11 | C6 | H10 | 109.5° | 109.4° |
| H14 | C10 | H15 | 109.5° | 109.5° |
| H16 | C11 | H17 | 109.4° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.5° |
| H20 | C14 | H21 | 109.5° | 109.6° |
| H3 | C | H2 | 109.4° | 109.5° |
| H3 | C | H4 | 109.5° | 109.4° |
| H2 | C | H4 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C1 | N1 | 177.9° | 180.0° |
| C | N | C1 | C2 | 177.4° | 180.0° |
| C | N | N1 | C3 | 177.6° | 180.0° |
| C | N | C1 | H5 | 2.6° | 0.0° |
| N | C | H3 | H2 | 120.0° | 120.0° |
| N | C | H3 | H4 | 120.0° | 119.9° |
| N | C | H2 | H4 | 120.0° | 120.0° |
| N | C1 | C2 | H5 | 180.0° | 180.0° |
| N | C1 | C2 | C3 | 0.3° | 0.1° |
| C1 | N | N1 | C3 | 0.5° | 0.0° |
| N | C1 | C2 | C7 | 179.1° | 179.9° |
| C1 | N | C | H3 | 177.8° | 90.0° |
| C1 | N | C | H2 | 57.8° | 150.0° |
| C1 | N | C | H4 | 62.2° | 29.9° |
| C1 | C2 | C3 | C7 | 179.5° | 179.9° |
| C1 | C2 | C3 | N1 | 0.0° | 0.1° |
| C2 | C1 | N | N1 | 0.5° | 0.0° |
| C1 | C2 | C3 | C4 | 177.8° | 179.7° |
| C1 | C2 | C7 | C6 | 158.3° | 163.4° |
| C1 | C2 | C7 | C8 | 39.0° | 43.7° |
| C1 | C2 | C7 | H | 80.5° | 76.8° |
| C2 | C3 | N1 | C4 | 177.8° | 179.7° |
| C2 | C3 | N1 | N | 0.3° | 0.1° |
| C2 | C3 | C4 | C5 | 12.3° | 16.5° |
| C3 | C2 | C7 | C6 | 21.0° | 16.5° |
| C3 | C2 | C7 | C8 | 140.4° | 136.2° |
| C2 | C3 | C4 | H7 | 108.1° | 136.2° |
| C2 | C3 | C4 | H6 | 132.6° | 103.1° |
| C3 | C2 | C7 | H | 100.1° | 103.2° |
| C3 | C2 | C1 | H5 | 179.7° | 180.0° |
| N1 | C3 | C4 | C5 | 170.2° | 163.2° |
| N1 | C3 | C2 | C7 | 179.5° | 179.8° |
| N1 | C3 | C4 | H7 | 69.5° | 43.5° |
| N1 | C3 | C4 | H6 | 49.8° | 77.2° |
| N | N1 | C3 | C4 | 177.6° | 179.7° |
| N1 | N | C1 | H5 | 179.5° | 180.0° |
| N1 | N | C | H3 | 0.0° | 90.0° |
| N1 | N | C | H2 | 120.0° | 30.0° |
| N1 | N | C | H4 | 120.0° | 150.0° |
| C3 | C4 | C5 | H7 | 120.3° | 119.7° |
| C3 | C4 | C5 | H6 | 120.4° | 119.6° |
| C3 | C4 | C5 | C6 | 42.5° | 50.6° |
| C4 | C3 | C2 | C7 | 1.7° | 0.4° |
| C3 | C4 | H7 | H6 | 118.9° | 120.6° |
| C3 | C4 | C5 | H9 | 162.7° | 170.7° |
| C3 | C4 | C5 | H8 | 77.7° | 69.4° |
| C4 | C5 | C6 | H9 | 120.2° | 120.1° |
| C4 | C5 | C6 | H8 | 120.2° | 120.1° |
| C4 | C5 | C6 | C7 | 64.9° | 71.7° |
| C5 | C4 | H7 | H6 | 119.0° | 120.6° |
| C4 | C5 | H9 | H8 | 119.3° | 119.9° |
| C4 | C5 | C6 | H11 | 55.4° | 48.3° |
| C4 | C5 | C6 | H10 | 174.9° | 168.2° |
| C5 | C6 | C7 | H11 | 120.3° | 120.1° |
| C5 | C6 | C7 | H10 | 120.3° | 120.1° |
| C5 | C6 | C7 | C2 | 51.7° | 50.5° |
| C5 | C6 | C7 | C8 | 168.5° | 170.2° |
| C6 | C5 | C4 | H7 | 77.8° | 170.3° |
| C6 | C5 | C4 | H6 | 162.9° | 69.0° |
| C6 | C5 | H9 | H8 | 119.3° | 119.8° |
| C5 | C6 | H11 | H10 | 119.2° | 119.9° |
| C5 | C6 | C7 | H | 69.6° | 69.2° |
| C6 | C7 | C2 | C8 | 119.4° | 119.7° |
| C6 | C7 | C2 | H | 121.1° | 119.7° |
| C6 | C7 | C8 | H | 121.6° | 120.6° |
| C6 | C7 | C8 | O | 53.1° | 95.6° |
| C6 | C7 | C8 | N2 | 130.8° | 84.4° |
| C7 | C6 | C5 | H9 | 174.9° | 168.2° |
| C7 | C6 | C5 | H8 | 55.4° | 48.4° |
| C7 | C6 | H11 | H10 | 119.2° | 119.8° |
| C2 | C7 | C8 | H | 119.5° | 120.6° |
| C2 | C7 | C8 | O | 65.8° | 23.1° |
| C2 | C7 | C8 | N2 | 110.4° | 156.9° |
| C2 | C7 | C6 | H11 | 68.6° | 69.5° |
| C2 | C7 | C6 | H10 | 172.0° | 170.6° |
| C7 | C2 | C1 | H5 | 0.9° | 0.1° |
| C7 | C8 | O | N2 | 176.0° | 180.0° |
| C7 | C8 | N2 | C9 | 3.0° | 4.6° |
| C7 | C8 | N2 | C14 | 179.4° | 175.4° |
| C8 | C7 | C6 | H11 | 48.2° | 50.1° |
| C8 | C7 | C6 | H10 | 71.3° | 69.7° |
| O | C8 | N2 | C9 | 173.0° | 175.4° |
| O | C8 | N2 | C14 | 4.6° | 4.6° |
| O | C8 | C7 | H | 174.7° | 143.7° |
| C8 | N2 | C9 | C14 | 177.8° | 180.0° |
| C8 | N2 | C9 | C10 | 119.0° | 126.4° |
| C8 | N2 | C14 | C12 | 116.1° | 126.4° |
| N2 | C8 | C7 | H | 9.1° | 36.3° |
| C8 | N2 | C9 | H12 | 120.8° | 6.5° |
| C8 | N2 | C9 | H13 | 1.2° | 113.7° |
| C8 | N2 | C14 | H20 | 123.9° | 113.9° |
| C8 | N2 | C14 | H21 | 4.0° | 6.5° |
| N2 | C9 | C10 | H12 | 120.2° | 119.9° |
| N2 | C9 | C10 | H13 | 120.2° | 119.9° |
| N2 | C9 | C10 | C11 | 52.3° | 54.6° |
| C9 | N2 | C14 | C12 | 61.8° | 53.6° |
| N2 | C9 | C10 | H14 | 172.6° | 65.4° |
| N2 | C9 | C10 | H15 | 67.9° | 174.6° |
| N2 | C9 | H12 | H13 | 119.3° | 120.4° |
| C9 | N2 | C14 | H20 | 58.2° | 66.2° |
| C9 | N2 | C14 | H21 | 178.1° | 173.4° |
| C9 | C10 | C11 | H14 | 120.2° | 119.9° |
| C9 | C10 | C11 | H15 | 120.3° | 120.0° |
| C9 | C10 | C11 | C12 | 51.0° | 61.4° |
| C10 | C9 | N2 | C14 | 58.8° | 53.6° |
| C9 | C10 | H14 | H15 | 119.2° | 120.1° |
| C9 | C10 | C11 | H16 | 69.4° | 58.7° |
| C9 | C10 | C11 | H17 | 171.4° | 178.7° |
| C10 | C9 | H12 | H13 | 119.3° | 120.2° |
| C10 | C11 | C12 | H16 | 120.4° | 120.1° |
| C10 | C11 | C12 | H17 | 120.4° | 120.0° |
| C10 | C11 | C12 | C13 | 175.7° | 178.7° |
| C10 | C11 | C12 | C14 | 53.5° | 61.4° |
| C11 | C10 | H14 | H15 | 119.2° | 120.1° |
| C10 | C11 | C12 | H1 | 60.4° | 58.6° |
| C10 | C11 | H16 | H17 | 118.8° | 119.9° |
| C11 | C10 | C9 | H12 | 67.9° | 174.4° |
| C11 | C10 | C9 | H13 | 172.5° | 65.3° |
| C11 | C12 | C13 | C14 | 126.9° | 119.8° |
| C11 | C12 | C13 | H1 | 115.2° | 120.1° |
| C11 | C12 | C13 | N3 | 89.6° | 60.1° |
| C11 | C12 | C13 | O1 | 89.6° | 120.0° |
| C11 | C12 | C14 | H1 | 113.9° | 120.0° |
| C11 | C12 | C14 | N2 | 57.9° | 54.6° |
| C12 | C11 | C10 | H14 | 171.2° | 58.6° |
| C12 | C11 | C10 | H15 | 69.3° | 178.6° |
| C12 | C11 | H16 | H17 | 118.9° | 119.9° |
| C11 | C12 | C14 | H20 | 62.1° | 65.2° |
| C11 | C12 | C14 | H21 | 178.0° | 174.6° |
| C12 | C13 | N3 | O1 | 179.2° | 180.0° |
| C13 | C12 | C14 | H1 | 118.1° | 120.1° |
| C13 | C12 | C14 | N2 | 174.1° | 174.6° |
| C12 | C13 | N3 | H19 | 179.2° | 180.0° |
| C12 | C13 | N3 | H18 | 0.8° | 0.0° |
| C13 | C12 | C11 | H16 | 63.9° | 61.3° |
| C13 | C12 | C11 | H17 | 55.3° | 58.7° |
| C13 | C12 | C14 | H20 | 65.9° | 54.8° |
| C13 | C12 | C14 | H21 | 54.0° | 65.5° |
| N3 | C13 | C12 | C14 | 143.6° | 179.9° |
| C13 | N3 | H19 | H18 | 180.0° | 180.0° |
| N3 | C13 | C12 | H1 | 25.6° | 60.0° |
| O1 | C13 | C12 | C14 | 37.2° | 0.1° |
| O1 | C13 | N3 | H19 | 0.0° | 0.0° |
| O1 | C13 | N3 | H18 | 180.0° | 179.9° |
| O1 | C13 | C12 | H1 | 155.2° | 119.9° |
| C12 | C14 | N2 | H20 | 120.1° | 119.7° |
| C12 | C14 | N2 | H21 | 120.1° | 119.9° |
| C14 | C12 | C11 | H16 | 66.9° | 58.7° |
| C14 | C12 | C11 | H17 | 173.9° | 178.6° |
| C12 | C14 | H20 | H21 | 119.8° | 120.3° |
| N2 | C14 | C12 | H1 | 56.0° | 65.3° |
| C14 | N2 | C9 | H12 | 61.4° | 173.4° |
| C14 | N2 | C9 | H13 | 179.0° | 66.3° |
| N2 | C14 | H20 | H21 | 119.8° | 120.5° |
| H7 | C4 | C5 | H9 | 42.4° | 69.6° |
| H7 | C4 | C5 | H8 | 161.9° | 50.3° |
| H6 | C4 | C5 | H9 | 76.9° | 51.0° |
| H6 | C4 | C5 | H8 | 42.6° | 170.9° |
| H9 | C5 | C6 | H11 | 64.8° | 71.8° |
| H9 | C5 | C6 | H10 | 54.7° | 48.1° |
| H8 | C5 | C6 | H11 | 175.7° | 168.4° |
| H8 | C5 | C6 | H10 | 64.9° | 71.7° |
| H11 | C6 | C7 | H | 170.1° | 170.7° |
| H10 | C6 | C7 | H | 50.6° | 50.9° |
| H14 | C10 | C11 | H16 | 50.8° | 178.6° |
| H14 | C10 | C11 | H17 | 68.4° | 61.4° |
| H14 | C10 | C9 | H12 | 52.3° | 54.5° |
| H14 | C10 | C9 | H13 | 67.2° | 174.7° |
| H15 | C10 | C11 | H16 | 170.3° | 61.3° |
| H15 | C10 | C11 | H17 | 51.1° | 58.7° |
| H15 | C10 | C9 | H12 | 171.8° | 65.6° |
| H15 | C10 | C9 | H13 | 52.3° | 54.7° |
| H1 | C12 | C11 | H16 | 179.2° | 178.6° |
| H1 | C12 | C11 | H17 | 60.0° | 61.4° |
| H1 | C12 | C14 | H20 | 176.1° | 174.9° |
| H1 | C12 | C14 | H21 | 64.0° | 54.6° |
| H3 | C | H2 | H4 | 120.0° | 120.0° |
