502
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C9 | doub | 1.22Å | 1.22Å | |
| C1 | N8 | sing | 1.46Å | 1.42Å | |
| C1 | C2 | sing | 1.51Å | 1.48Å | |
| C9 | N8 | sing | 1.35Å | 1.32Å | |
| C9 | N10 | sing | 1.35Å | 1.31Å | |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | N10 | sing | 1.47Å | 1.43Å | |
| C12 | C13 | sing | 1.51Å | 1.51Å | |
| N18 | C4 | sing | 1.39Å | 1.46Å | |
| C4 | N5 | doub | 1.32Å | 1.40Å | Aromatic |
| O14 | C13 | sing | 1.34Å | 1.38Å | |
| O14 | C16 | sing | 1.45Å | 1.45Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | O15 | doub | 1.21Å | 1.21Å | |
| C17 | C16 | sing | 1.53Å | 1.50Å | |
| N5 | C6 | sing | 1.32Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| N8 | H6 | sing | 0.97Å | 1.00Å | |
| N10 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| N18 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O11 | C9 | N8 | 125.1° | 120.0° |
| O11 | C9 | N10 | 121.7° | 120.0° |
| N8 | C1 | C2 | 110.8° | 109.5° |
| C1 | N8 | C9 | 124.6° | 120.0° |
| N8 | C1 | H1 | 109.1° | 109.5° |
| N8 | C1 | H2 | 109.2° | 109.5° |
| C1 | N8 | H6 | 117.7° | 120.0° |
| C1 | C2 | C3 | 120.0° | 120.8° |
| C1 | C2 | C7 | 122.5° | 120.7° |
| C2 | C1 | H1 | 109.1° | 109.5° |
| C2 | C1 | H2 | 109.1° | 109.4° |
| N8 | C9 | N10 | 113.2° | 120.0° |
| C9 | N8 | H6 | 117.7° | 120.0° |
| C9 | N10 | C12 | 122.7° | 120.0° |
| C9 | N10 | H7 | 118.6° | 120.0° |
| C2 | C3 | C4 | 119.8° | 119.1° |
| C3 | C2 | C7 | 117.5° | 118.5° |
| C2 | C3 | H5 | 120.1° | 120.4° |
| C3 | C4 | N18 | 120.8° | 119.7° |
| C3 | C4 | N5 | 121.3° | 120.6° |
| C4 | C3 | H5 | 120.1° | 120.5° |
| C2 | C7 | C6 | 121.1° | 119.3° |
| C2 | C7 | H4 | 119.4° | 120.3° |
| N10 | C12 | C13 | 107.4° | 109.5° |
| C12 | N10 | H7 | 118.7° | 119.9° |
| N10 | C12 | H8 | 110.0° | 109.4° |
| N10 | C12 | H9 | 110.0° | 109.5° |
| C12 | C13 | O14 | 112.4° | 120.0° |
| C12 | C13 | O15 | 125.9° | 120.1° |
| C13 | C12 | H8 | 110.0° | 109.5° |
| C13 | C12 | H9 | 110.0° | 109.5° |
| N18 | C4 | N5 | 117.8° | 119.7° |
| C4 | N18 | H15 | 109.5° | 120.0° |
| C4 | N18 | H16 | 109.5° | 120.0° |
| C4 | N5 | C6 | 118.9° | 121.6° |
| C13 | O14 | C16 | 121.3° | 117.0° |
| O14 | C13 | O15 | 121.3° | 120.0° |
| O14 | C16 | C17 | 106.2° | 109.5° |
| O14 | C16 | H10 | 110.3° | 109.5° |
| O14 | C16 | H11 | 110.3° | 109.5° |
| C7 | C6 | N5 | 121.4° | 120.8° |
| C7 | C6 | H3 | 119.3° | 119.5° |
| C6 | C7 | H4 | 119.4° | 120.4° |
| C17 | C16 | H10 | 110.3° | 109.5° |
| C17 | C16 | H11 | 110.3° | 109.4° |
| C16 | C17 | H12 | 109.5° | 109.5° |
| C16 | C17 | H13 | 109.5° | 109.5° |
| C16 | C17 | H14 | 109.5° | 109.5° |
| N5 | C6 | H3 | 119.3° | 119.6° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.4° | 109.4° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.5° |
| H15 | N18 | H16 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C9 | N8 | C1 | 2.7° | 0.1° |
| O11 | C9 | N8 | N10 | 180.0° | 179.9° |
| O11 | C9 | N10 | C12 | 3.8° | 0.1° |
| O11 | C9 | N8 | H6 | 177.3° | 179.9° |
| O11 | C9 | N10 | H7 | 176.2° | 179.9° |
| N8 | C1 | C2 | H1 | 120.2° | 120.0° |
| N8 | C1 | C2 | H2 | 120.2° | 120.0° |
| C1 | N8 | C9 | H6 | 180.0° | 180.0° |
| C1 | N8 | C9 | N10 | 177.3° | 180.0° |
| N8 | C1 | C2 | C3 | 145.3° | 90.3° |
| N8 | C1 | C2 | C7 | 37.0° | 90.0° |
| N8 | C1 | H1 | H2 | 119.4° | 120.0° |
| C2 | C1 | N8 | C9 | 123.8° | 180.0° |
| C1 | C2 | C3 | C7 | 177.8° | 179.6° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C1 | C2 | C7 | C6 | 178.9° | 180.0° |
| C2 | C1 | H1 | H2 | 119.3° | 120.0° |
| C1 | C2 | C7 | H4 | 1.1° | 0.1° |
| C1 | C2 | C3 | H5 | 0.1° | 0.1° |
| C2 | C1 | N8 | H6 | 56.1° | 0.0° |
| N8 | C9 | N10 | C12 | 176.2° | 180.0° |
| C9 | N8 | C1 | H1 | 116.0° | 60.0° |
| C9 | N8 | C1 | H2 | 3.6° | 60.0° |
| N8 | C9 | N10 | H7 | 3.8° | 0.0° |
| C9 | N10 | C12 | H7 | 180.0° | 180.0° |
| C9 | N10 | C12 | C13 | 84.9° | 180.0° |
| N10 | C9 | N8 | H6 | 2.7° | 0.0° |
| C9 | N10 | C12 | H8 | 34.8° | 60.0° |
| C9 | N10 | C12 | H9 | 155.4° | 60.0° |
| C2 | C3 | C4 | H5 | 180.0° | 179.9° |
| C2 | C3 | C4 | N18 | 179.3° | 179.9° |
| C2 | C3 | C4 | N5 | 2.9° | 0.0° |
| C3 | C2 | C7 | C6 | 1.2° | 0.4° |
| C3 | C2 | C1 | H1 | 25.1° | 29.7° |
| C3 | C2 | C1 | H2 | 94.4° | 149.7° |
| C3 | C2 | C7 | H4 | 178.9° | 179.8° |
| C4 | C3 | C2 | C7 | 2.1° | 0.4° |
| C3 | C4 | N18 | N5 | 176.5° | 180.0° |
| C3 | C4 | N5 | C6 | 2.7° | 0.3° |
| C3 | C4 | N18 | H15 | 176.5° | 0.0° |
| C3 | C4 | N18 | H16 | 63.4° | 180.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.8° |
| C2 | C7 | C6 | N5 | 1.0° | 0.1° |
| C7 | C2 | C1 | H1 | 157.2° | 149.9° |
| C7 | C2 | C1 | H2 | 83.3° | 30.0° |
| C2 | C7 | C6 | H3 | 179.0° | 180.0° |
| C7 | C2 | C3 | H5 | 177.9° | 179.7° |
| N10 | C12 | C13 | H8 | 119.7° | 120.0° |
| N10 | C12 | C13 | H9 | 119.7° | 120.0° |
| N10 | C12 | C13 | O14 | 168.5° | 180.0° |
| N10 | C12 | C13 | O15 | 18.8° | 0.0° |
| N10 | C12 | H8 | H9 | 120.9° | 120.0° |
| C12 | C13 | O14 | O15 | 173.1° | 180.0° |
| C12 | C13 | O14 | C16 | 176.0° | 180.0° |
| C13 | C12 | N10 | H7 | 95.1° | 0.0° |
| C13 | C12 | H8 | H9 | 121.0° | 120.0° |
| N18 | C4 | N5 | C6 | 179.2° | 179.7° |
| N18 | C4 | C3 | H5 | 0.7° | 0.0° |
| C4 | N18 | H15 | H16 | 120.0° | 180.0° |
| C4 | N5 | C6 | C7 | 1.6° | 0.2° |
| C4 | N5 | C6 | H3 | 178.4° | 179.7° |
| N5 | C4 | C3 | H5 | 177.1° | 180.0° |
| N5 | C4 | N18 | H15 | 0.0° | 180.0° |
| N5 | C4 | N18 | H16 | 120.0° | 0.0° |
| C13 | O14 | C16 | C17 | 177.4° | 180.0° |
| O14 | C13 | C12 | H8 | 48.8° | 60.0° |
| O14 | C13 | C12 | H9 | 71.9° | 60.0° |
| C13 | O14 | C16 | H10 | 57.9° | 60.0° |
| C13 | O14 | C16 | H11 | 63.0° | 60.0° |
| C16 | O14 | C13 | O15 | 3.0° | 0.0° |
| O14 | C16 | C17 | H10 | 119.5° | 120.0° |
| O14 | C16 | C17 | H11 | 119.5° | 120.0° |
| O14 | C16 | H10 | H11 | 121.5° | 120.0° |
| O14 | C16 | C17 | H12 | 180.0° | 60.0° |
| O14 | C16 | C17 | H13 | 60.0° | 60.0° |
| O14 | C16 | C17 | H14 | 60.0° | 180.0° |
| C7 | C6 | N5 | H3 | 180.0° | 179.9° |
| O15 | C13 | C12 | H8 | 138.5° | 120.0° |
| O15 | C13 | C12 | H9 | 100.8° | 120.0° |
| C17 | C16 | H10 | H11 | 121.5° | 119.9° |
| C16 | C17 | H12 | H13 | 120.0° | 120.0° |
| C16 | C17 | H12 | H14 | 120.0° | 120.0° |
| C16 | C17 | H13 | H14 | 120.0° | 120.0° |
| N5 | C6 | C7 | H4 | 179.1° | 179.9° |
| H1 | C1 | N8 | H6 | 64.0° | 120.0° |
| H2 | C1 | N8 | H6 | 176.3° | 120.0° |
| H3 | C6 | C7 | H4 | 0.9° | 0.1° |
| H7 | N10 | C12 | H8 | 145.2° | 120.0° |
| H7 | N10 | C12 | H9 | 24.6° | 120.0° |
| H10 | C16 | C17 | H12 | 60.5° | 180.0° |
| H10 | C16 | C17 | H13 | 179.5° | 60.0° |
| H10 | C16 | C17 | H14 | 59.5° | 59.9° |
| H11 | C16 | C17 | H12 | 60.5° | 60.1° |
| H11 | C16 | C17 | H13 | 59.5° | 180.0° |
| H11 | C16 | C17 | H14 | 179.5° | 60.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
