JJR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| N1 | C10 | doub | 1.29Å | 1.30Å | Aromatic |
| C2 | N7 | doub | 1.32Å | 1.34Å | Aromatic |
| C2 | C4 | sing | 1.42Å | 1.44Å | Aromatic |
| C2 | N6 | sing | 1.38Å | 1.35Å | |
| C3 | N6 | sing | 1.40Å | 1.38Å | |
| C3 | C13 | doub | 1.34Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.42Å | 1.42Å | Aromatic |
| C4 | N8 | sing | 1.33Å | 1.36Å | Aromatic |
| C5 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | C9 | sing | 1.46Å | 1.42Å | Aromatic |
| N7 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| N8 | C17 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C15 | sing | 1.48Å | 1.50Å | |
| C9 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | S11 | sing | 1.71Å | 1.73Å | Aromatic |
| C10 | C21 | sing | 1.51Å | 1.49Å | |
| S11 | C13 | sing | 1.76Å | 1.72Å | Aromatic |
| C14 | C18 | doub | 1.37Å | 1.36Å | Aromatic |
| C15 | C24 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| N16 | C22 | sing | 1.32Å | 1.34Å | Aromatic |
| N16 | C19 | doub | 1.32Å | 1.35Å | Aromatic |
| C17 | C23 | sing | 1.51Å | 1.50Å | |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| O20 | C23 | sing | 1.43Å | 1.41Å | |
| C22 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H28 | sing | 1.08Å | 1.08Å | |
| C18 | H30 | sing | 1.08Å | 1.08Å | |
| C19 | H31 | sing | 1.08Å | 1.08Å | |
| C21 | H35 | sing | 1.09Å | 1.10Å | |
| C21 | H33 | sing | 1.09Å | 1.10Å | |
| C21 | H34 | sing | 1.09Å | 1.10Å | |
| C22 | H36 | sing | 1.08Å | 1.08Å | |
| C23 | H38 | sing | 1.09Å | 1.10Å | |
| C23 | H37 | sing | 1.09Å | 1.10Å | |
| C24 | H39 | sing | 1.08Å | 1.08Å | |
| C25 | H40 | sing | 1.08Å | 1.08Å | |
| N6 | H26 | sing | 0.97Å | 1.00Å | |
| C12 | H27 | sing | 1.08Å | 1.08Å | |
| C14 | H29 | sing | 1.08Å | 1.08Å | |
| O20 | H32 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | N1 | C10 | 111.6° | 117.1° |
| N1 | C3 | N6 | 121.0° | 122.9° |
| N1 | C3 | C13 | 115.4° | 114.3° |
| N1 | C10 | S11 | 114.2° | 110.3° |
| N1 | C10 | C21 | 124.1° | 124.9° |
| N7 | C2 | C4 | 120.9° | 120.8° |
| N7 | C2 | N6 | 119.5° | 119.6° |
| C2 | N7 | C12 | 120.0° | 123.5° |
| C4 | C2 | N6 | 119.5° | 119.6° |
| C2 | C4 | C5 | 117.6° | 118.3° |
| C2 | C4 | N8 | 120.1° | 122.0° |
| C2 | N6 | C3 | 127.6° | 120.0° |
| C2 | N6 | H26 | 116.2° | 120.0° |
| N6 | C3 | C13 | 123.6° | 122.8° |
| C3 | N6 | H26 | 116.2° | 120.0° |
| C3 | C13 | S11 | 109.1° | 107.9° |
| C3 | C13 | H28 | 125.4° | 126.0° |
| C5 | C4 | N8 | 122.3° | 119.8° |
| C4 | C5 | C14 | 116.1° | 119.5° |
| C4 | C5 | C9 | 119.1° | 118.1° |
| C4 | N8 | C17 | 118.9° | 121.2° |
| C14 | C5 | C9 | 124.8° | 122.4° |
| C5 | C14 | C18 | 120.3° | 117.9° |
| C5 | C14 | H29 | 119.8° | 121.1° |
| C5 | C9 | C15 | 122.5° | 121.0° |
| C5 | C9 | C12 | 118.2° | 117.9° |
| N7 | C12 | C9 | 124.1° | 121.4° |
| N7 | C12 | H27 | 118.0° | 119.2° |
| N8 | C17 | C23 | 114.6° | 119.1° |
| N8 | C17 | C18 | 123.0° | 121.9° |
| C15 | C9 | C12 | 119.2° | 121.1° |
| C9 | C15 | C24 | 121.2° | 120.6° |
| C9 | C15 | C19 | 122.1° | 120.6° |
| C9 | C12 | H27 | 118.0° | 119.4° |
| S11 | C10 | C21 | 121.8° | 124.8° |
| C10 | S11 | C13 | 89.7° | 90.3° |
| C10 | C21 | H35 | 109.5° | 109.5° |
| C10 | C21 | H33 | 109.4° | 109.5° |
| C10 | C21 | H34 | 109.5° | 109.4° |
| S11 | C13 | H28 | 125.5° | 126.0° |
| C14 | C18 | C17 | 119.3° | 119.8° |
| C14 | C18 | H30 | 120.3° | 120.1° |
| C18 | C14 | H29 | 119.8° | 121.0° |
| C24 | C15 | C19 | 116.4° | 118.8° |
| C15 | C24 | C25 | 119.8° | 118.3° |
| C15 | C24 | H39 | 120.1° | 120.8° |
| C15 | C19 | N16 | 124.6° | 120.6° |
| C15 | C19 | H31 | 117.7° | 119.6° |
| C22 | N16 | C19 | 117.2° | 121.9° |
| N16 | C22 | C25 | 123.1° | 121.1° |
| N16 | C22 | H36 | 118.4° | 119.5° |
| N16 | C19 | H31 | 117.7° | 119.8° |
| C23 | C17 | C18 | 122.5° | 119.0° |
| C17 | C23 | O20 | 112.9° | 109.5° |
| C17 | C23 | H38 | 108.6° | 109.5° |
| C17 | C23 | H37 | 108.6° | 109.5° |
| C17 | C18 | H30 | 120.4° | 120.1° |
| O20 | C23 | H38 | 108.6° | 109.5° |
| O20 | C23 | H37 | 108.6° | 109.5° |
| C23 | O20 | H32 | 109.5° | 114.0° |
| C22 | C25 | C24 | 118.7° | 119.3° |
| C25 | C22 | H36 | 118.4° | 119.5° |
| C22 | C25 | H40 | 120.7° | 120.4° |
| C25 | C24 | H39 | 120.1° | 120.9° |
| C24 | C25 | H40 | 120.6° | 120.3° |
| H35 | C21 | H33 | 109.5° | 109.5° |
| H35 | C21 | H34 | 109.5° | 109.5° |
| H33 | C21 | H34 | 109.5° | 109.4° |
| H38 | C23 | H37 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C3 | N6 | C2 | 145.2° | 5.2° |
| N1 | C3 | N6 | C13 | 178.3° | 179.9° |
| C3 | N1 | C10 | S11 | 0.8° | 0.1° |
| C3 | N1 | C10 | C21 | 179.1° | 179.7° |
| N1 | C3 | C13 | S11 | 1.2° | 0.1° |
| N1 | C3 | C13 | H28 | 178.8° | 180.0° |
| N1 | C3 | N6 | H26 | 34.7° | 174.8° |
| C10 | N1 | C3 | N6 | 179.7° | 180.0° |
| C10 | N1 | C3 | C13 | 1.3° | 0.1° |
| N1 | C10 | S11 | C21 | 179.8° | 179.8° |
| N1 | C10 | S11 | C13 | 0.1° | 0.0° |
| N1 | C10 | C21 | H35 | 0.0° | 179.8° |
| N1 | C10 | C21 | H33 | 120.0° | 59.7° |
| N1 | C10 | C21 | H34 | 120.0° | 60.2° |
| N7 | C2 | C4 | N6 | 177.4° | 179.9° |
| N7 | C2 | N6 | C3 | 12.4° | 5.2° |
| N7 | C2 | C4 | C5 | 2.3° | 0.1° |
| N7 | C2 | C4 | N8 | 177.4° | 179.8° |
| C2 | N7 | C12 | C9 | 0.2° | 0.0° |
| N7 | C2 | N6 | H26 | 167.7° | 174.8° |
| C2 | N7 | C12 | H27 | 179.8° | 180.0° |
| C4 | C2 | N6 | C3 | 170.2° | 174.8° |
| C2 | C4 | C5 | N8 | 179.7° | 179.7° |
| C2 | C4 | C5 | C14 | 178.2° | 180.0° |
| C2 | C4 | C5 | C9 | 0.4° | 0.1° |
| C4 | C2 | N7 | C12 | 2.1° | 0.1° |
| C2 | C4 | N8 | C17 | 178.2° | 179.7° |
| C4 | C2 | N6 | H26 | 9.8° | 5.3° |
| C2 | N6 | C3 | H26 | 180.0° | 180.0° |
| C2 | N6 | C3 | C13 | 33.0° | 174.9° |
| N6 | C2 | C4 | C5 | 179.8° | 180.0° |
| N6 | C2 | C4 | N8 | 0.1° | 0.3° |
| N6 | C2 | N7 | C12 | 179.6° | 180.0° |
| N6 | C3 | C13 | S11 | 179.6° | 180.0° |
| N6 | C3 | C13 | H28 | 0.4° | 0.0° |
| C3 | C13 | S11 | C10 | 0.6° | 0.0° |
| C3 | C13 | S11 | H28 | 180.0° | 180.0° |
| C13 | C3 | N6 | H26 | 147.0° | 5.1° |
| C4 | C5 | C14 | C9 | 178.5° | 179.9° |
| C5 | C4 | N8 | C17 | 2.0° | 0.0° |
| C4 | C5 | C9 | C15 | 177.9° | 180.0° |
| C4 | C5 | C9 | C12 | 1.8° | 0.0° |
| C4 | C5 | C14 | C18 | 1.4° | 0.3° |
| C4 | C5 | C14 | H29 | 178.6° | 180.0° |
| N8 | C4 | C5 | C14 | 2.1° | 0.3° |
| N8 | C4 | C5 | C9 | 179.4° | 179.8° |
| C4 | N8 | C17 | C23 | 178.0° | 180.0° |
| C4 | N8 | C17 | C18 | 1.3° | 0.3° |
| C14 | C5 | C9 | C15 | 3.7° | 0.1° |
| C14 | C5 | C9 | C12 | 179.8° | 179.9° |
| C5 | C14 | C18 | H29 | 180.0° | 179.7° |
| C5 | C14 | C18 | C17 | 0.7° | 0.0° |
| C5 | C14 | C18 | H30 | 179.3° | 180.0° |
| C5 | C9 | C12 | N7 | 2.2° | 0.0° |
| C5 | C9 | C15 | C12 | 176.1° | 180.0° |
| C9 | C5 | C14 | C18 | 179.9° | 179.8° |
| C5 | C9 | C15 | C24 | 44.0° | 130.0° |
| C5 | C9 | C15 | C19 | 141.7° | 49.8° |
| C5 | C9 | C12 | H27 | 177.8° | 180.0° |
| C9 | C5 | C14 | H29 | 0.2° | 0.1° |
| N7 | C12 | C9 | C15 | 178.4° | 180.0° |
| N7 | C12 | C9 | H27 | 180.0° | 180.0° |
| N8 | C17 | C18 | C14 | 0.6° | 0.3° |
| N8 | C17 | C23 | C18 | 179.3° | 179.7° |
| N8 | C17 | C23 | O20 | 50.9° | 179.7° |
| N8 | C17 | C18 | H30 | 179.4° | 179.7° |
| N8 | C17 | C23 | H38 | 171.5° | 59.7° |
| N8 | C17 | C23 | H37 | 69.6° | 60.3° |
| C9 | C15 | C24 | C19 | 174.7° | 179.7° |
| C9 | C15 | C19 | N16 | 177.8° | 179.8° |
| C9 | C15 | C24 | C25 | 178.6° | 179.7° |
| C9 | C15 | C19 | H31 | 2.2° | 0.2° |
| C9 | C15 | C24 | H39 | 1.3° | 0.3° |
| C15 | C9 | C12 | H27 | 1.6° | 0.0° |
| C12 | C9 | C15 | C24 | 132.1° | 50.0° |
| C12 | C9 | C15 | C19 | 42.3° | 130.2° |
| C10 | S11 | C13 | H28 | 179.4° | 180.0° |
| S11 | C10 | C21 | H35 | 179.8° | 0.0° |
| S11 | C10 | C21 | H33 | 60.2° | 120.0° |
| S11 | C10 | C21 | H34 | 59.8° | 120.0° |
| C21 | C10 | S11 | C13 | 179.8° | 179.8° |
| C10 | C21 | H35 | H33 | 120.0° | 120.0° |
| C10 | C21 | H35 | H34 | 120.0° | 120.0° |
| C10 | C21 | H33 | H34 | 120.0° | 119.9° |
| C14 | C18 | C17 | C23 | 178.6° | 180.0° |
| C14 | C18 | C17 | H30 | 180.0° | 179.9° |
| C24 | C15 | C19 | N16 | 3.1° | 0.0° |
| C15 | C24 | C25 | C22 | 3.3° | 0.0° |
| C15 | C24 | C25 | H39 | 180.0° | 180.0° |
| C24 | C15 | C19 | H31 | 176.8° | 179.9° |
| C15 | C24 | C25 | H40 | 176.6° | 180.0° |
| C15 | C19 | N16 | C22 | 1.5° | 0.1° |
| C15 | C19 | N16 | H31 | 180.0° | 180.0° |
| C19 | C15 | C24 | C25 | 4.0° | 0.0° |
| C19 | C15 | C24 | H39 | 176.0° | 180.0° |
| N16 | C22 | C25 | H36 | 180.0° | 180.0° |
| N16 | C22 | C25 | C24 | 1.6° | 0.0° |
| C22 | N16 | C19 | H31 | 178.5° | 179.9° |
| N16 | C22 | C25 | H40 | 178.3° | 180.0° |
| C19 | N16 | C22 | C25 | 0.7° | 0.0° |
| C19 | N16 | C22 | H36 | 179.3° | 179.9° |
| C17 | C23 | O20 | H38 | 120.5° | 120.0° |
| C17 | C23 | O20 | H37 | 120.5° | 120.0° |
| C23 | C17 | C18 | H30 | 1.4° | 0.0° |
| C17 | C23 | H38 | H37 | 118.4° | 120.0° |
| C17 | C23 | O20 | H32 | 180.0° | 180.0° |
| C18 | C17 | C23 | O20 | 129.8° | 0.0° |
| C18 | C17 | C23 | H38 | 9.2° | 120.0° |
| C18 | C17 | C23 | H37 | 109.7° | 120.0° |
| C17 | C18 | C14 | H29 | 179.3° | 179.7° |
| O20 | C23 | H38 | H37 | 118.4° | 120.0° |
| C22 | C25 | C24 | H40 | 180.0° | 180.0° |
| C22 | C25 | C24 | H39 | 176.6° | 180.0° |
| C24 | C25 | C22 | H36 | 178.4° | 180.0° |
| H30 | C18 | C14 | H29 | 0.7° | 0.4° |
| H35 | C21 | H33 | H34 | 120.0° | 120.0° |
| H36 | C22 | C25 | H40 | 1.7° | 0.1° |
| H38 | C23 | O20 | H32 | 59.4° | 60.0° |
| H37 | C23 | O20 | H32 | 59.5° | 60.0° |
| H39 | C24 | C25 | H40 | 3.4° | 0.0° |
