3P1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C4 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C2 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C8 | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C4 | N15 | sing | 1.39Å | 1.33Å | |
| C10 | N5 | sing | 1.47Å | 1.48Å | |
| N5 | C6 | sing | 1.37Å | 1.33Å | Aromatic |
| N5 | C9 | sing | 1.38Å | 1.34Å | Aromatic |
| N16 | C6 | sing | 1.38Å | 1.32Å | |
| C6 | N7 | doub | 1.31Å | 1.35Å | Aromatic |
| N7 | C8 | sing | 1.36Å | 1.33Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.36Å | Aromatic |
| C14 | C10 | sing | 1.54Å | 1.51Å | |
| C10 | O11 | sing | 1.44Å | 1.44Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | O11 | sing | 1.44Å | 1.50Å | |
| C13 | C12 | sing | 1.54Å | 1.54Å | |
| C28 | C12 | sing | 1.53Å | 1.51Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| O30 | C13 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.55Å | 1.51Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O31 | C14 | sing | 1.43Å | 1.46Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N15 | HN15 | sing | 0.97Å | 1.00Å | |
| N15 | HN1A | sing | 0.97Å | 1.00Å | |
| N16 | C17 | sing | 1.47Å | 1.47Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C18 | C17 | sing | 1.51Å | 1.53Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C21 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | N19 | sing | 1.31Å | 1.36Å | Aromatic |
| C23 | N19 | doub | 1.34Å | 1.36Å | Aromatic |
| C20 | C22 | doub | 1.41Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.36Å | 1.39Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.40Å | Aromatic |
| C25 | C24 | doub | 1.36Å | 1.40Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C26 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C27 | C26 | doub | 1.36Å | 1.40Å | Aromatic |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | O29 | sing | 1.43Å | 1.42Å | |
| C28 | H28 | sing | 1.09Å | 1.10Å | |
| C28 | H28A | sing | 1.09Å | 1.10Å | |
| O29 | HO29 | sing | 0.97Å | 0.95Å | |
| O30 | HO30 | sing | 0.97Å | 0.95Å | |
| O31 | HO31 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C4 | 120.5° | 121.2° |
| N1 | C2 | N3 | 121.1° | 122.4° |
| N1 | C2 | H2 | 119.5° | 118.8° |
| N1 | C4 | C8 | 119.4° | 118.5° |
| N1 | C4 | N15 | 119.9° | 120.7° |
| N3 | C2 | H2 | 119.4° | 118.8° |
| C2 | N3 | C9 | 120.4° | 120.7° |
| N3 | C9 | N5 | 132.6° | 134.8° |
| N3 | C9 | C8 | 119.5° | 119.1° |
| C8 | C4 | N15 | 120.7° | 120.8° |
| C4 | C8 | N7 | 133.2° | 134.5° |
| C4 | C8 | C9 | 119.1° | 118.2° |
| C4 | N15 | HN15 | 109.5° | 120.0° |
| C4 | N15 | HN1A | 109.5° | 119.9° |
| C10 | N5 | C6 | 126.0° | 126.3° |
| C10 | N5 | C9 | 126.0° | 126.3° |
| N5 | C10 | C14 | 110.1° | 110.4° |
| N5 | C10 | O11 | 109.7° | 110.4° |
| N5 | C10 | H10 | 107.0° | 110.3° |
| C6 | N5 | C9 | 108.0° | 107.4° |
| N5 | C6 | N16 | 125.7° | 125.1° |
| N5 | C6 | N7 | 108.3° | 109.8° |
| N5 | C9 | C8 | 107.9° | 106.1° |
| N16 | C6 | N7 | 125.9° | 125.1° |
| C6 | N16 | C17 | 119.8° | 120.0° |
| C6 | N16 | HN16 | 106.2° | 120.0° |
| C6 | N7 | C8 | 108.0° | 109.3° |
| N7 | C8 | C9 | 107.7° | 107.3° |
| C14 | C10 | O11 | 102.9° | 104.8° |
| C14 | C10 | H10 | 113.4° | 110.5° |
| C10 | C14 | C13 | 102.4° | 104.1° |
| C10 | C14 | O31 | 110.3° | 110.5° |
| C10 | C14 | H14 | 113.8° | 110.5° |
| O11 | C10 | H10 | 113.7° | 110.4° |
| C10 | O11 | C12 | 104.7° | 105.3° |
| O11 | C12 | C13 | 105.5° | 104.8° |
| O11 | C12 | C28 | 109.9° | 110.4° |
| O11 | C12 | H12 | 112.0° | 110.4° |
| C13 | C12 | C28 | 110.2° | 110.5° |
| C13 | C12 | H12 | 111.8° | 110.4° |
| C12 | C13 | O30 | 109.2° | 110.5° |
| C12 | C13 | C14 | 103.9° | 104.1° |
| C12 | C13 | H13 | 113.2° | 110.5° |
| C28 | C12 | H12 | 107.5° | 110.3° |
| C12 | C28 | O29 | 109.3° | 109.5° |
| C12 | C28 | H28 | 109.5° | 109.5° |
| C12 | C28 | H28A | 109.5° | 109.5° |
| O30 | C13 | C14 | 109.6° | 110.5° |
| O30 | C13 | H13 | 107.9° | 110.6° |
| C13 | O30 | HO30 | 109.5° | 113.9° |
| C14 | C13 | H13 | 112.9° | 110.5° |
| C13 | C14 | O31 | 110.4° | 110.5° |
| C13 | C14 | H14 | 113.7° | 110.5° |
| O31 | C14 | H14 | 106.3° | 110.6° |
| C14 | O31 | HO31 | 109.5° | 114.0° |
| HN15 | N15 | HN1A | 109.5° | 120.1° |
| C17 | N16 | HN16 | 106.2° | 120.0° |
| N16 | C17 | C18 | 109.9° | 109.5° |
| N16 | C17 | H17 | 109.3° | 109.5° |
| N16 | C17 | H17A | 109.3° | 109.5° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | C21 | 120.0° | 119.2° |
| C17 | C18 | N19 | 119.7° | 119.1° |
| H17 | C17 | H17A | 109.6° | 109.4° |
| C21 | C18 | N19 | 120.4° | 121.7° |
| C18 | C21 | C20 | 119.9° | 120.0° |
| C18 | C21 | H21 | 120.0° | 120.0° |
| C18 | N19 | C23 | 120.4° | 121.3° |
| N19 | C23 | C22 | 120.2° | 119.9° |
| N19 | C23 | C24 | 120.0° | 121.1° |
| C22 | C20 | C21 | 119.2° | 118.2° |
| C22 | C20 | H20 | 120.4° | 120.9° |
| C20 | C22 | C27 | 120.1° | 121.4° |
| C20 | C22 | C23 | 119.8° | 118.9° |
| C21 | C20 | H20 | 120.4° | 121.0° |
| C20 | C21 | H21 | 120.0° | 120.1° |
| C27 | C22 | C23 | 120.1° | 119.7° |
| C22 | C27 | C26 | 120.0° | 119.6° |
| C22 | C27 | H27 | 120.0° | 120.2° |
| C22 | C23 | C24 | 119.8° | 119.0° |
| C23 | C24 | C25 | 119.9° | 119.7° |
| C23 | C24 | H24 | 120.1° | 120.1° |
| C25 | C24 | H24 | 120.1° | 120.2° |
| C24 | C25 | C26 | 120.0° | 121.1° |
| C24 | C25 | H25 | 120.0° | 119.4° |
| C26 | C25 | H25 | 120.0° | 119.5° |
| C25 | C26 | C27 | 120.2° | 120.9° |
| C25 | C26 | H26 | 119.9° | 119.5° |
| C27 | C26 | H26 | 119.9° | 119.6° |
| C26 | C27 | H27 | 120.0° | 120.2° |
| O29 | C28 | H28 | 109.5° | 109.5° |
| O29 | C28 | H28A | 109.5° | 109.4° |
| C28 | O29 | HO29 | 109.5° | 113.9° |
| H28 | C28 | H28A | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | N3 | H2 | 180.0° | 179.9° |
| N1 | C2 | N3 | C9 | 0.4° | 0.1° |
| C2 | N1 | C4 | C8 | 0.4° | 0.0° |
| C2 | N1 | C4 | N15 | 179.1° | 180.0° |
| C4 | N1 | C2 | N3 | 0.2° | 0.0° |
| C4 | N1 | C2 | H2 | 179.8° | 180.0° |
| N1 | C4 | C8 | N15 | 179.5° | 180.0° |
| N1 | C4 | C8 | N7 | 179.9° | 180.0° |
| N1 | C4 | C8 | C9 | 0.8° | 0.0° |
| N1 | C4 | N15 | HN15 | 0.0° | 0.0° |
| N1 | C4 | N15 | HN1A | 120.0° | 180.0° |
| C2 | N3 | C9 | N5 | 179.7° | 180.0° |
| C2 | N3 | C9 | C8 | 0.0° | 0.1° |
| H2 | C2 | N3 | C9 | 179.6° | 180.0° |
| N3 | C9 | C8 | C4 | 0.6° | 0.1° |
| N3 | C9 | N5 | C10 | 0.4° | 0.0° |
| N3 | C9 | N5 | C6 | 179.9° | 179.9° |
| N3 | C9 | N5 | C8 | 179.8° | 179.9° |
| N3 | C9 | C8 | N7 | 179.9° | 180.0° |
| C4 | C8 | C9 | N5 | 179.7° | 180.0° |
| C4 | C8 | N7 | C6 | 179.3° | 180.0° |
| C4 | C8 | N7 | C9 | 179.4° | 179.9° |
| C8 | C4 | N15 | HN15 | 179.5° | 180.0° |
| C8 | C4 | N15 | HN1A | 60.5° | 0.0° |
| N15 | C4 | C8 | N7 | 0.6° | 0.0° |
| N15 | C4 | C8 | C9 | 178.7° | 180.0° |
| C4 | N15 | HN15 | HN1A | 120.0° | 180.0° |
| C10 | N5 | C6 | C9 | 179.5° | 180.0° |
| C10 | N5 | C6 | N16 | 1.1° | 0.1° |
| C10 | N5 | C6 | N7 | 179.9° | 180.0° |
| C10 | N5 | C9 | C8 | 179.9° | 180.0° |
| N5 | C10 | C14 | O11 | 116.9° | 118.8° |
| N5 | C10 | C14 | H10 | 119.8° | 122.3° |
| N5 | C10 | O11 | H10 | 119.8° | 122.2° |
| N5 | C10 | O11 | C12 | 159.6° | 159.3° |
| N5 | C10 | C14 | C13 | 161.7° | 142.8° |
| N5 | C10 | C14 | O31 | 80.8° | 98.6° |
| N5 | C10 | C14 | H14 | 38.5° | 24.1° |
| N5 | C6 | N16 | N7 | 178.6° | 179.9° |
| N5 | C6 | N7 | C8 | 0.3° | 0.0° |
| C6 | N5 | C9 | C8 | 0.3° | 0.0° |
| C6 | N5 | C10 | C14 | 67.6° | 108.2° |
| C6 | N5 | C10 | O11 | 45.0° | 136.4° |
| C6 | N5 | C10 | H10 | 168.8° | 14.2° |
| N5 | C6 | N16 | C17 | 175.4° | 180.0° |
| N5 | C6 | N16 | HN16 | 64.6° | 0.1° |
| C9 | N5 | C6 | N16 | 178.5° | 180.0° |
| C9 | N5 | C6 | N7 | 0.4° | 0.0° |
| N5 | C9 | C8 | N7 | 0.1° | 0.0° |
| C9 | N5 | C10 | C14 | 111.9° | 71.8° |
| C9 | N5 | C10 | O11 | 135.5° | 43.6° |
| C9 | N5 | C10 | H10 | 11.7° | 165.8° |
| N16 | C6 | N7 | C8 | 178.5° | 180.0° |
| C6 | N16 | C17 | HN16 | 120.0° | 180.0° |
| C6 | N16 | C17 | C18 | 99.1° | 179.9° |
| C6 | N16 | C17 | H17 | 20.9° | 59.9° |
| C6 | N16 | C17 | H17A | 140.9° | 60.0° |
| C6 | N7 | C8 | C9 | 0.1° | 0.0° |
| N7 | C6 | N16 | C17 | 3.3° | 0.0° |
| N7 | C6 | N16 | HN16 | 116.7° | 180.0° |
| C14 | C10 | O11 | H10 | 123.1° | 119.0° |
| C14 | C10 | O11 | C12 | 42.5° | 40.5° |
| C10 | C14 | C13 | C12 | 28.8° | 0.0° |
| C10 | C14 | C13 | O30 | 87.8° | 118.6° |
| C10 | C14 | C13 | O31 | 117.5° | 118.6° |
| C10 | C14 | C13 | H14 | 123.2° | 118.7° |
| C10 | C14 | C13 | H13 | 151.9° | 118.6° |
| C10 | C14 | O31 | H14 | 123.8° | 122.7° |
| C10 | C14 | O31 | HO31 | 180.0° | 176.1° |
| C10 | O11 | C12 | C13 | 23.9° | 40.5° |
| C10 | O11 | C12 | C28 | 142.7° | 159.5° |
| C10 | O11 | C12 | H12 | 98.0° | 78.4° |
| O11 | C10 | C14 | C13 | 44.7° | 24.0° |
| O11 | C10 | C14 | O31 | 162.3° | 142.6° |
| O11 | C10 | C14 | H14 | 78.4° | 94.7° |
| H10 | C10 | O11 | C12 | 80.6° | 78.5° |
| H10 | C10 | C14 | C13 | 78.6° | 94.9° |
| H10 | C10 | C14 | O31 | 39.0° | 23.7° |
| H10 | C10 | C14 | H14 | 158.3° | 146.4° |
| O11 | C12 | C13 | C28 | 118.6° | 118.9° |
| O11 | C12 | C13 | H12 | 122.0° | 118.9° |
| O11 | C12 | C28 | H12 | 122.1° | 122.2° |
| O11 | C12 | C13 | O30 | 112.9° | 142.6° |
| O11 | C12 | C13 | C14 | 4.0° | 24.0° |
| O11 | C12 | C13 | H13 | 126.9° | 94.7° |
| O11 | C12 | C28 | O29 | 41.3° | 66.4° |
| O11 | C12 | C28 | H28 | 78.7° | 173.6° |
| O11 | C12 | C28 | H28A | 161.2° | 53.6° |
| C13 | C12 | C28 | H12 | 122.0° | 122.3° |
| C12 | C13 | O30 | C14 | 113.2° | 114.6° |
| C12 | C13 | O30 | H13 | 123.5° | 122.7° |
| C12 | C13 | C14 | H13 | 123.1° | 118.6° |
| C12 | C13 | C14 | O31 | 146.3° | 118.6° |
| C12 | C13 | C14 | H14 | 94.4° | 118.7° |
| C13 | C12 | C28 | O29 | 74.6° | 178.1° |
| C13 | C12 | C28 | H28 | 165.4° | 58.1° |
| C13 | C12 | C28 | H28A | 45.3° | 61.9° |
| C12 | C13 | O30 | HO30 | 180.0° | 61.4° |
| C28 | C12 | C13 | O30 | 128.5° | 98.5° |
| C28 | C12 | C13 | C14 | 114.6° | 142.9° |
| C28 | C12 | C13 | H13 | 8.2° | 24.2° |
| C12 | C28 | O29 | H28 | 120.0° | 120.1° |
| C12 | C28 | O29 | H28A | 120.0° | 120.0° |
| C12 | C28 | H28 | H28A | 120.1° | 120.0° |
| C12 | C28 | O29 | HO29 | 180.0° | 180.0° |
| H12 | C12 | C13 | O30 | 9.1° | 23.7° |
| H12 | C12 | C13 | C14 | 126.0° | 94.9° |
| H12 | C12 | C13 | H13 | 111.2° | 146.5° |
| H12 | C12 | C28 | O29 | 163.4° | 55.8° |
| H12 | C12 | C28 | H28 | 43.4° | 64.2° |
| H12 | C12 | C28 | H28A | 76.7° | 175.7° |
| O30 | C13 | C14 | H13 | 120.3° | 122.7° |
| O30 | C13 | C14 | O31 | 29.7° | 0.0° |
| O30 | C13 | C14 | H14 | 149.0° | 122.7° |
| C13 | C14 | O31 | H14 | 123.8° | 122.7° |
| C14 | C13 | O30 | HO30 | 66.8° | 176.1° |
| C13 | C14 | O31 | HO31 | 67.5° | 61.5° |
| H13 | C13 | C14 | O31 | 90.6° | 122.7° |
| H13 | C13 | C14 | H14 | 28.7° | 0.0° |
| H13 | C13 | O30 | HO30 | 56.5° | 61.2° |
| H14 | C14 | O31 | HO31 | 56.2° | 61.2° |
| N16 | C17 | C18 | H17 | 120.0° | 120.0° |
| N16 | C17 | C18 | H17A | 120.0° | 120.0° |
| N16 | C17 | H17 | H17A | 119.8° | 119.9° |
| N16 | C17 | C18 | C21 | 19.4° | 94.7° |
| N16 | C17 | C18 | N19 | 161.5° | 85.0° |
| HN16 | N16 | C17 | C18 | 140.9° | 0.0° |
| HN16 | N16 | C17 | H17 | 99.1° | 120.0° |
| HN16 | N16 | C17 | H17A | 20.9° | 120.1° |
| C18 | C17 | H17 | H17A | 119.8° | 120.0° |
| C17 | C18 | C21 | N19 | 179.1° | 179.7° |
| C17 | C18 | N19 | C23 | 179.5° | 180.0° |
| C17 | C18 | C21 | C20 | 179.6° | 180.0° |
| C17 | C18 | C21 | H21 | 0.4° | 0.0° |
| H17 | C17 | C18 | C21 | 139.4° | 25.3° |
| H17 | C17 | C18 | N19 | 41.5° | 155.0° |
| H17A | C17 | C18 | C21 | 100.7° | 145.2° |
| H17A | C17 | C18 | N19 | 78.4° | 35.0° |
| C21 | C18 | N19 | C23 | 0.4° | 0.3° |
| C18 | C21 | C20 | C22 | 0.4° | 0.0° |
| C18 | C21 | C20 | H21 | 180.0° | 180.0° |
| C18 | C21 | C20 | H20 | 179.7° | 179.8° |
| N19 | C18 | C21 | C20 | 0.5° | 0.3° |
| N19 | C18 | C21 | H21 | 179.5° | 179.7° |
| C18 | N19 | C23 | C22 | 0.1° | 0.0° |
| C18 | N19 | C23 | C24 | 179.7° | 179.7° |
| N19 | C23 | C22 | C20 | 0.0° | 0.3° |
| N19 | C23 | C22 | C27 | 180.0° | 179.7° |
| N19 | C23 | C22 | C24 | 179.9° | 179.7° |
| N19 | C23 | C24 | C25 | 179.7° | 179.7° |
| N19 | C23 | C24 | H24 | 0.3° | 0.3° |
| C22 | C20 | C21 | H20 | 180.0° | 179.8° |
| C22 | C20 | C21 | H21 | 179.7° | 180.0° |
| C20 | C22 | C27 | C23 | 180.0° | 180.0° |
| C20 | C22 | C23 | C24 | 179.9° | 180.0° |
| C20 | C22 | C27 | C26 | 179.7° | 180.0° |
| C20 | C22 | C27 | H27 | 0.4° | 0.0° |
| C21 | C20 | C22 | C27 | 179.9° | 179.7° |
| C21 | C20 | C22 | C23 | 0.1° | 0.2° |
| H20 | C20 | C21 | H21 | 0.3° | 0.2° |
| H20 | C20 | C22 | C27 | 0.1° | 0.1° |
| H20 | C20 | C22 | C23 | 179.9° | 179.9° |
| C27 | C22 | C23 | C24 | 0.1° | 0.0° |
| C22 | C27 | C26 | C25 | 0.4° | 0.1° |
| C22 | C27 | C26 | H27 | 180.0° | 179.9° |
| C22 | C27 | C26 | H26 | 179.6° | 180.0° |
| C22 | C23 | C24 | C25 | 0.4° | 0.0° |
| C22 | C23 | C24 | H24 | 179.6° | 180.0° |
| C23 | C22 | C27 | C26 | 0.3° | 0.1° |
| C23 | C22 | C27 | H27 | 179.7° | 180.0° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.1° | 0.1° |
| C24 | C25 | C26 | H26 | 179.9° | 180.0° |
| H24 | C24 | C25 | C26 | 179.7° | 180.0° |
| H24 | C24 | C25 | H25 | 0.3° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.9° |
| C25 | C26 | C27 | H27 | 179.5° | 180.0° |
| H25 | C25 | C26 | C27 | 179.9° | 180.0° |
| H25 | C25 | C26 | H26 | 0.1° | 0.1° |
| H26 | C26 | C27 | H27 | 0.5° | 0.1° |
| O29 | C28 | H28 | H28A | 120.0° | 119.9° |
| H28 | C28 | O29 | HO29 | 60.0° | 59.9° |
| H28A | C28 | O29 | HO29 | 60.0° | 60.1° |
