JTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| N22 | C21 | sing | 1.37Å | 1.35Å | Aromatic |
| N22 | C23 | sing | 1.37Å | 1.40Å | Aromatic |
| C21 | C7 | doub | 1.35Å | 1.44Å | Aromatic |
| O1 | C2 | doub | 1.22Å | 1.28Å | |
| C14 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | O15 | sing | 1.36Å | 1.37Å | |
| C9 | S8 | sing | 1.76Å | 1.73Å | |
| C23 | C2 | sing | 1.41Å | 1.43Å | |
| C23 | C6 | doub | 1.40Å | 1.44Å | Aromatic |
| C7 | S8 | sing | 1.76Å | 1.69Å | |
| C7 | C6 | sing | 1.41Å | 1.44Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.40Å | |
| O15 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | P17 | sing | 1.82Å | 1.73Å | |
| C6 | N5 | sing | 1.35Å | 1.36Å | |
| O19 | P17 | doub | 1.48Å | 1.48Å | |
| N3 | C4 | sing | 1.36Å | 1.39Å | |
| O18 | P17 | sing | 1.61Å | 1.52Å | |
| P17 | O20 | sing | 1.61Å | 1.58Å | |
| N5 | C4 | doub | 1.30Å | 1.33Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C12 | H2 | sing | 1.08Å | 1.08Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| O20 | H7 | sing | 0.97Å | 0.95Å | |
| O18 | H8 | sing | 0.97Å | 0.95Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| N22 | H11 | sing | 0.97Å | 1.00Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C11 | C12 | C13 | 118.3° | 120.2° |
| C12 | C11 | C10 | 118.4° | 120.2° |
| C11 | C12 | H2 | 120.8° | 119.9° |
| C12 | C11 | H9 | 120.8° | 119.9° |
| C12 | C13 | C14 | 122.2° | 120.0° |
| C13 | C12 | H2 | 120.9° | 119.9° |
| C12 | C13 | H3 | 118.9° | 120.0° |
| C11 | C10 | C9 | 124.5° | 120.0° |
| C10 | C11 | H9 | 120.8° | 120.0° |
| C11 | C10 | H10 | 117.8° | 120.0° |
| C13 | C14 | C9 | 121.2° | 119.8° |
| C13 | C14 | O15 | 123.6° | 120.1° |
| C14 | C13 | H3 | 118.9° | 120.0° |
| C10 | C9 | C14 | 115.3° | 119.8° |
| C10 | C9 | S8 | 123.5° | 120.1° |
| C9 | C10 | H10 | 117.8° | 120.0° |
| C21 | N22 | C23 | 108.3° | 108.8° |
| N22 | C21 | C7 | 110.3° | 109.3° |
| N22 | C21 | H6 | 124.9° | 125.3° |
| C21 | N22 | H11 | 125.9° | 125.6° |
| N22 | C23 | C2 | 130.2° | 134.0° |
| N22 | C23 | C6 | 109.3° | 107.5° |
| C23 | N22 | H11 | 125.8° | 125.6° |
| C21 | C7 | S8 | 123.5° | 126.1° |
| C21 | C7 | C6 | 106.4° | 107.8° |
| C7 | C21 | H6 | 124.9° | 125.4° |
| O1 | C2 | C23 | 125.5° | 120.8° |
| O1 | C2 | N3 | 121.2° | 120.7° |
| C9 | C14 | O15 | 115.1° | 120.1° |
| C14 | C9 | S8 | 121.2° | 120.1° |
| C14 | O15 | C16 | 118.1° | 117.0° |
| C9 | S8 | C7 | 104.4° | 103.0° |
| C2 | C23 | C6 | 120.5° | 118.5° |
| C23 | C2 | N3 | 113.3° | 118.5° |
| C23 | C6 | C7 | 105.6° | 106.7° |
| C23 | C6 | N5 | 123.6° | 119.4° |
| S8 | C7 | C6 | 129.9° | 126.1° |
| C7 | C6 | N5 | 130.7° | 133.9° |
| C2 | N3 | C4 | 122.0° | 120.5° |
| C2 | N3 | H12 | 119.0° | 119.7° |
| O15 | C16 | P17 | 103.7° | 109.5° |
| O15 | C16 | H4 | 110.9° | 109.5° |
| O15 | C16 | H5 | 110.9° | 109.5° |
| C16 | P17 | O19 | 113.6° | 109.5° |
| C16 | P17 | O18 | 101.5° | 109.5° |
| C16 | P17 | O20 | 108.7° | 109.5° |
| P17 | C16 | H4 | 110.9° | 109.4° |
| P17 | C16 | H5 | 110.9° | 109.4° |
| C6 | N5 | C4 | 114.7° | 121.0° |
| O19 | P17 | O18 | 103.7° | 109.4° |
| O19 | P17 | O20 | 110.8° | 109.5° |
| N3 | C4 | N5 | 125.8° | 122.2° |
| N3 | C4 | H1 | 117.1° | 118.9° |
| C4 | N3 | H12 | 119.0° | 119.8° |
| O18 | P17 | O20 | 118.3° | 109.5° |
| P17 | O18 | H8 | 109.5° | 114.0° |
| P17 | O20 | H7 | 109.5° | 114.0° |
| N5 | C4 | H1 | 117.1° | 118.9° |
| H4 | C16 | H5 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C11 | C12 | C13 | H2 | 180.0° | 179.7° |
| C12 | C11 | C10 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 1.8° | 0.0° |
| C12 | C11 | C10 | C9 | 0.9° | 0.0° |
| C11 | C12 | C13 | H3 | 178.2° | 180.0° |
| C12 | C11 | C10 | H10 | 179.1° | 180.0° |
| C13 | C12 | C11 | C10 | 1.3° | 0.0° |
| C12 | C13 | C14 | H3 | 180.0° | 179.9° |
| C12 | C13 | C14 | C9 | 1.8° | 0.0° |
| C12 | C13 | C14 | O15 | 179.5° | 180.0° |
| C13 | C12 | C11 | H9 | 178.7° | 180.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | C14 | 0.8° | 0.0° |
| C11 | C10 | C9 | S8 | 178.1° | 180.0° |
| C10 | C11 | C12 | H2 | 178.7° | 179.7° |
| C13 | C14 | C9 | C10 | 1.2° | 0.0° |
| C13 | C14 | C9 | O15 | 177.9° | 180.0° |
| C13 | C14 | C9 | S8 | 177.7° | 180.0° |
| C13 | C14 | O15 | C16 | 6.9° | 0.0° |
| C14 | C13 | C12 | H2 | 178.2° | 179.7° |
| C10 | C9 | C14 | S8 | 178.9° | 180.0° |
| C10 | C9 | C14 | O15 | 179.1° | 180.0° |
| C10 | C9 | S8 | C7 | 9.1° | 104.0° |
| C9 | C10 | C11 | H9 | 179.1° | 180.0° |
| C21 | N22 | C23 | H11 | 180.0° | 180.0° |
| N22 | C21 | C7 | H6 | 180.0° | 180.0° |
| C21 | N22 | C23 | C2 | 178.3° | 180.0° |
| C21 | N22 | C23 | C6 | 0.6° | 0.0° |
| N22 | C21 | C7 | S8 | 178.7° | 179.9° |
| N22 | C21 | C7 | C6 | 2.9° | 0.0° |
| C23 | N22 | C21 | C7 | 1.4° | 0.0° |
| N22 | C23 | C2 | O1 | 0.1° | 0.3° |
| N22 | C23 | C2 | C6 | 177.5° | 180.0° |
| N22 | C23 | C6 | C7 | 2.3° | 0.0° |
| N22 | C23 | C2 | N3 | 179.7° | 180.0° |
| N22 | C23 | C6 | N5 | 179.7° | 180.0° |
| C23 | N22 | C21 | H6 | 178.6° | 180.0° |
| C21 | C7 | S8 | C9 | 81.5° | 5.3° |
| C21 | C7 | C6 | C23 | 3.1° | 0.0° |
| C21 | C7 | S8 | C6 | 174.8° | 179.9° |
| C21 | C7 | C6 | N5 | 179.8° | 180.0° |
| C7 | C21 | N22 | H11 | 178.5° | 180.0° |
| O1 | C2 | C23 | N3 | 179.8° | 179.7° |
| O1 | C2 | C23 | C6 | 177.6° | 179.7° |
| O1 | C2 | N3 | C4 | 177.4° | 179.8° |
| O1 | C2 | N3 | H12 | 2.6° | 0.3° |
| C14 | C9 | S8 | C7 | 169.7° | 76.0° |
| C9 | C14 | O15 | C16 | 175.3° | 180.0° |
| C9 | C14 | C13 | H3 | 178.2° | 180.0° |
| C14 | C9 | C10 | H10 | 179.2° | 180.0° |
| O15 | C14 | C9 | S8 | 0.2° | 0.0° |
| C14 | O15 | C16 | P17 | 177.7° | 75.0° |
| O15 | C14 | C13 | H3 | 0.5° | 0.1° |
| C14 | O15 | C16 | H4 | 63.2° | 45.0° |
| C14 | O15 | C16 | H5 | 58.6° | 165.0° |
| C9 | S8 | C7 | C6 | 93.3° | 174.6° |
| S8 | C9 | C10 | H10 | 1.9° | 0.1° |
| C2 | C23 | C6 | C7 | 179.7° | 180.0° |
| C2 | C23 | C6 | N5 | 2.3° | 0.0° |
| C23 | C2 | N3 | C4 | 2.4° | 0.1° |
| C2 | C23 | N22 | H11 | 1.7° | 0.0° |
| C23 | C2 | N3 | H12 | 177.6° | 180.0° |
| C23 | C6 | C7 | S8 | 178.6° | 179.9° |
| C23 | C6 | C7 | N5 | 177.1° | 180.0° |
| C6 | C23 | C2 | N3 | 2.2° | 0.0° |
| C23 | C6 | N5 | C4 | 2.2° | 0.0° |
| C6 | C23 | N22 | H11 | 179.4° | 180.0° |
| S8 | C7 | C6 | N5 | 4.3° | 0.1° |
| S8 | C7 | C21 | H6 | 1.3° | 0.0° |
| C7 | C6 | N5 | C4 | 178.9° | 180.0° |
| C6 | C7 | C21 | H6 | 177.1° | 180.0° |
| C2 | N3 | C4 | H12 | 180.0° | 179.9° |
| C2 | N3 | C4 | N5 | 2.7° | 0.1° |
| C2 | N3 | C4 | H1 | 177.3° | 180.0° |
| O15 | C16 | P17 | H4 | 119.0° | 120.0° |
| O15 | C16 | P17 | H5 | 119.1° | 120.0° |
| O15 | C16 | P17 | O19 | 64.2° | 60.0° |
| O15 | C16 | P17 | O18 | 174.8° | 180.0° |
| O15 | C16 | P17 | O20 | 59.7° | 60.0° |
| O15 | C16 | H4 | H5 | 122.7° | 120.1° |
| C16 | P17 | O19 | O18 | 109.3° | 120.0° |
| C16 | P17 | O19 | O20 | 122.7° | 120.0° |
| C16 | P17 | O18 | O20 | 118.8° | 120.0° |
| P17 | C16 | H4 | H5 | 122.7° | 119.9° |
| C16 | P17 | O20 | H7 | 125.5° | 60.0° |
| C16 | P17 | O18 | H8 | 118.1° | 180.0° |
| C6 | N5 | C4 | N3 | 2.4° | 0.1° |
| C6 | N5 | C4 | H1 | 177.6° | 180.0° |
| O19 | P17 | O18 | O20 | 123.2° | 120.0° |
| O19 | P17 | C16 | H4 | 176.8° | 60.0° |
| O19 | P17 | C16 | H5 | 54.9° | 180.0° |
| O19 | P17 | O20 | H7 | 0.0° | 180.0° |
| O19 | P17 | O18 | H8 | 0.0° | 60.0° |
| N3 | C4 | N5 | H1 | 180.0° | 179.9° |
| O18 | P17 | C16 | H4 | 66.1° | 59.9° |
| O18 | P17 | C16 | H5 | 55.8° | 60.0° |
| O18 | P17 | O20 | H7 | 119.5° | 60.0° |
| O20 | P17 | C16 | H4 | 59.3° | 180.0° |
| O20 | P17 | C16 | H5 | 178.8° | 60.0° |
| O20 | P17 | O18 | H8 | 123.2° | 60.0° |
| N5 | C4 | N3 | H12 | 177.3° | 180.0° |
| H1 | C4 | N3 | H12 | 2.7° | 0.1° |
| H2 | C12 | C13 | H3 | 1.8° | 0.3° |
| H2 | C12 | C11 | H9 | 1.3° | 0.3° |
| H6 | C21 | N22 | H11 | 1.4° | 0.0° |
| H9 | C11 | C10 | H10 | 0.9° | 0.0° |
