60B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | N23 | doub | 1.31Å | 1.30Å | Aromatic |
| C22 | C21 | sing | 1.41Å | 1.41Å | Aromatic |
| N23 | N24 | sing | 1.40Å | 1.40Å | Aromatic |
| O27 | S26 | doub | 1.42Å | 1.43Å | |
| N18 | C17 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.34Å | Aromatic |
| C21 | C19 | sing | 1.48Å | 1.49Å | |
| C21 | C25 | doub | 1.37Å | 1.36Å | Aromatic |
| N24 | S26 | sing | 1.66Å | 1.68Å | |
| N24 | C25 | sing | 1.35Å | 1.35Å | Aromatic |
| C17 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | N20 | doub | 1.33Å | 1.34Å | Aromatic |
| S26 | C29 | sing | 1.81Å | 1.82Å | |
| S26 | O28 | doub | 1.42Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C31 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | doub | 1.40Å | 1.41Å | Aromatic |
| C30 | C31 | sing | 1.53Å | 1.53Å | |
| N20 | C15 | sing | 1.33Å | 1.35Å | Aromatic |
| C15 | N14 | sing | 1.39Å | 1.39Å | |
| N14 | C7 | sing | 1.39Å | 1.41Å | |
| C7 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N6 | sing | 1.33Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | N10 | sing | 1.47Å | 1.47Å | |
| N6 | C5 | doub | 1.32Å | 1.33Å | Aromatic |
| C9 | N10 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C4 | doub | 1.41Å | 1.42Å | Aromatic |
| N10 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C11 | H2 | sing | 1.09Å | 1.10Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.09Å | 1.10Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| N14 | H13 | sing | 0.97Å | 1.00Å | |
| C16 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C31 | H21 | sing | 1.09Å | 1.10Å | |
| C31 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N23 | C22 | C21 | 108.7° | 108.1° |
| C22 | N23 | N24 | 108.4° | 108.6° |
| N23 | C22 | H16 | 125.6° | 125.9° |
| C22 | C21 | C19 | 127.3° | 126.3° |
| C22 | C21 | C25 | 106.7° | 107.5° |
| C21 | C22 | H16 | 125.6° | 126.0° |
| N23 | N24 | S26 | 126.7° | 125.9° |
| N23 | N24 | C25 | 107.9° | 108.2° |
| O27 | S26 | N24 | 104.0° | 104.3° |
| O27 | S26 | C29 | 109.9° | 110.6° |
| O27 | S26 | O28 | 121.8° | 121.0° |
| C17 | N18 | C19 | 121.5° | 121.0° |
| N18 | C17 | C16 | 119.5° | 119.3° |
| N18 | C17 | H15 | 120.2° | 120.4° |
| N18 | C19 | C21 | 118.2° | 119.2° |
| N18 | C19 | N20 | 120.6° | 121.6° |
| C19 | C21 | C25 | 125.7° | 126.2° |
| C21 | C19 | N20 | 121.0° | 119.2° |
| C21 | C25 | N24 | 108.3° | 107.6° |
| C21 | C25 | H17 | 125.9° | 126.2° |
| S26 | N24 | C25 | 125.4° | 125.9° |
| N24 | S26 | C29 | 106.2° | 104.5° |
| N24 | S26 | O28 | 103.7° | 104.3° |
| N24 | C25 | H17 | 125.9° | 126.1° |
| C17 | C16 | C15 | 118.4° | 118.5° |
| C17 | C16 | H14 | 120.8° | 120.7° |
| C16 | C17 | H15 | 120.3° | 120.3° |
| C19 | N20 | C15 | 121.0° | 120.7° |
| C29 | S26 | O28 | 109.8° | 110.5° |
| S26 | C29 | C30 | 116.9° | 117.5° |
| S26 | C29 | C31 | 118.4° | 117.5° |
| S26 | C29 | H18 | 113.9° | 115.5° |
| C30 | C29 | C31 | 59.9° | 60.0° |
| C29 | C30 | C31 | 60.0° | 60.0° |
| C30 | C29 | H18 | 118.7° | 117.5° |
| C29 | C30 | H19 | 120.0° | 117.4° |
| C29 | C30 | H20 | 120.0° | 117.5° |
| C29 | C31 | C30 | 60.1° | 60.0° |
| C31 | C29 | H18 | 118.8° | 117.5° |
| C29 | C31 | H21 | 120.0° | 117.5° |
| C29 | C31 | H22 | 120.0° | 117.5° |
| C16 | C15 | N20 | 118.9° | 119.0° |
| C16 | C15 | N14 | 117.6° | 120.5° |
| C15 | C16 | H14 | 120.8° | 120.7° |
| C31 | C30 | H19 | 120.0° | 117.4° |
| C31 | C30 | H20 | 120.0° | 117.5° |
| C30 | C31 | H21 | 120.0° | 117.5° |
| C30 | C31 | H22 | 120.0° | 117.5° |
| N20 | C15 | N14 | 123.5° | 120.5° |
| C15 | N14 | C7 | 129.3° | 120.0° |
| C15 | N14 | H13 | 115.4° | 120.0° |
| N14 | C7 | C8 | 122.1° | 119.5° |
| N14 | C7 | N6 | 118.3° | 119.4° |
| C7 | N14 | H13 | 115.4° | 120.0° |
| C8 | C7 | N6 | 119.5° | 121.1° |
| C7 | C8 | C9 | 119.4° | 118.8° |
| C7 | C8 | H3 | 120.3° | 120.6° |
| C7 | N6 | C5 | 123.7° | 122.3° |
| C8 | C9 | N10 | 134.0° | 135.2° |
| C8 | C9 | C4 | 119.3° | 118.7° |
| C9 | C8 | H3 | 120.3° | 120.6° |
| C12 | C11 | C13 | 115.5° | 109.5° |
| C12 | C11 | N10 | 114.2° | 109.5° |
| C12 | C11 | H2 | 104.0° | 109.5° |
| C11 | C12 | H4 | 109.5° | 109.4° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.5° |
| C13 | C11 | N10 | 112.8° | 109.5° |
| C13 | C11 | H2 | 104.1° | 109.5° |
| C11 | C13 | H7 | 109.5° | 109.5° |
| C11 | C13 | H8 | 109.5° | 109.5° |
| C11 | C13 | H9 | 109.5° | 109.5° |
| C11 | N10 | C9 | 120.8° | 126.3° |
| C11 | N10 | C2 | 132.3° | 126.3° |
| N10 | C11 | H2 | 104.6° | 109.4° |
| N6 | C5 | C4 | 119.8° | 120.4° |
| N6 | C5 | H1 | 120.1° | 119.8° |
| N10 | C9 | C4 | 106.7° | 106.1° |
| C9 | N10 | C2 | 106.9° | 107.4° |
| C9 | C4 | C5 | 118.1° | 118.8° |
| C9 | C4 | N3 | 106.5° | 106.8° |
| N10 | C2 | N3 | 109.8° | 110.1° |
| N10 | C2 | C1 | 128.5° | 124.9° |
| C5 | C4 | N3 | 135.4° | 134.4° |
| C4 | C5 | H1 | 120.1° | 119.8° |
| C4 | N3 | C2 | 110.1° | 109.6° |
| N3 | C2 | C1 | 121.7° | 125.0° |
| C2 | C1 | H10 | 109.5° | 109.5° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| H4 | C12 | H5 | 109.5° | 109.5° |
| H4 | C12 | H6 | 109.5° | 109.4° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H7 | C13 | H8 | 109.4° | 109.5° |
| H7 | C13 | H9 | 109.5° | 109.4° |
| H8 | C13 | H9 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H10 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H12 | 109.5° | 109.5° |
| H19 | C30 | H20 | 109.5° | 115.6° |
| H21 | C31 | H22 | 109.4° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N23 | C22 | C21 | H16 | 180.0° | 179.9° |
| N23 | C22 | C21 | C19 | 175.7° | 180.0° |
| N23 | C22 | C21 | C25 | 1.6° | 0.3° |
| C22 | N23 | N24 | S26 | 179.1° | 180.0° |
| C22 | N23 | N24 | C25 | 0.0° | 0.2° |
| C21 | C22 | N23 | N24 | 1.0° | 0.0° |
| C22 | C21 | C19 | N18 | 25.1° | 179.6° |
| C22 | C21 | C19 | C25 | 173.1° | 179.7° |
| C22 | C21 | C25 | N24 | 1.6° | 0.5° |
| C22 | C21 | C19 | N20 | 159.2° | 0.6° |
| C22 | C21 | C25 | H17 | 178.3° | 179.7° |
| N23 | N24 | S26 | O27 | 17.2° | 153.9° |
| N23 | N24 | C25 | C21 | 1.1° | 0.4° |
| N23 | N24 | S26 | C25 | 178.9° | 179.7° |
| N23 | N24 | S26 | C29 | 98.8° | 90.0° |
| N23 | N24 | S26 | O28 | 145.5° | 26.0° |
| N24 | N23 | C22 | H16 | 179.0° | 180.0° |
| N23 | N24 | C25 | H17 | 178.9° | 179.7° |
| O27 | S26 | N24 | C29 | 116.0° | 116.1° |
| O27 | S26 | N24 | O28 | 128.3° | 127.8° |
| O27 | S26 | N24 | C25 | 163.9° | 26.5° |
| O27 | S26 | C29 | O28 | 136.6° | 136.7° |
| O27 | S26 | C29 | C30 | 49.5° | 73.4° |
| O27 | S26 | C29 | C31 | 118.0° | 142.0° |
| O27 | S26 | C29 | H18 | 95.1° | 72.3° |
| C17 | N18 | C19 | C21 | 177.8° | 179.9° |
| N18 | C17 | C16 | H15 | 180.0° | 180.0° |
| C17 | N18 | C19 | N20 | 2.2° | 0.3° |
| N18 | C17 | C16 | C15 | 0.5° | 0.0° |
| N18 | C17 | C16 | H14 | 179.5° | 180.0° |
| N18 | C19 | C21 | N20 | 175.6° | 179.8° |
| N18 | C19 | C21 | C25 | 147.9° | 0.0° |
| C19 | N18 | C17 | C16 | 1.3° | 0.0° |
| N18 | C19 | N20 | C15 | 1.0° | 0.5° |
| C19 | N18 | C17 | H15 | 178.7° | 180.0° |
| C19 | C21 | C25 | N24 | 175.9° | 179.8° |
| C21 | C19 | N20 | C15 | 176.6° | 179.7° |
| C19 | C21 | C22 | H16 | 4.3° | 0.1° |
| C19 | C21 | C25 | H17 | 4.1° | 0.0° |
| C21 | C25 | N24 | S26 | 179.9° | 179.9° |
| C21 | C25 | N24 | H17 | 180.0° | 179.8° |
| C25 | C21 | C19 | N20 | 27.7° | 179.8° |
| C25 | C21 | C22 | H16 | 178.4° | 179.8° |
| N24 | S26 | C29 | O28 | 111.5° | 111.6° |
| N24 | S26 | C29 | C30 | 161.4° | 175.0° |
| N24 | S26 | C29 | C31 | 130.0° | 106.4° |
| S26 | N24 | C25 | H17 | 0.1° | 0.0° |
| N24 | S26 | C29 | H18 | 16.8° | 39.3° |
| C25 | N24 | S26 | C29 | 80.1° | 89.6° |
| C25 | N24 | S26 | O28 | 35.6° | 154.3° |
| C17 | C16 | C15 | H14 | 180.0° | 180.0° |
| C17 | C16 | C15 | N20 | 1.6° | 0.3° |
| C17 | C16 | C15 | N14 | 179.9° | 180.0° |
| C19 | N20 | C15 | C16 | 0.8° | 0.5° |
| C19 | N20 | C15 | N14 | 179.3° | 179.7° |
| S26 | C29 | C30 | C31 | 108.7° | 107.5° |
| S26 | C29 | C30 | H18 | 142.8° | 145.0° |
| S26 | C29 | C31 | H18 | 145.2° | 145.0° |
| S26 | C29 | C30 | H19 | 141.8° | 145.1° |
| S26 | C29 | C30 | H20 | 0.7° | 0.0° |
| S26 | C29 | C31 | H21 | 3.1° | 0.0° |
| S26 | C29 | C31 | H22 | 144.1° | 145.0° |
| O28 | S26 | C29 | C30 | 87.2° | 63.4° |
| O28 | S26 | C29 | C31 | 18.6° | 5.2° |
| O28 | S26 | C29 | H18 | 128.3° | 151.0° |
| C30 | C29 | C31 | H18 | 108.4° | 107.5° |
| C29 | C30 | C31 | H19 | 109.5° | 107.4° |
| C29 | C30 | C31 | H20 | 109.5° | 107.5° |
| C29 | C30 | H19 | H20 | 144.8° | 145.7° |
| C30 | C29 | C31 | H21 | 109.5° | 107.5° |
| C30 | C29 | C31 | H22 | 109.5° | 107.5° |
| C29 | C31 | H21 | H22 | 144.6° | 145.6° |
| C16 | C15 | N20 | N14 | 178.5° | 179.8° |
| C16 | C15 | N14 | C7 | 147.7° | 174.4° |
| C16 | C15 | N14 | H13 | 32.3° | 5.6° |
| C15 | C16 | C17 | H15 | 179.4° | 180.0° |
| C31 | C30 | H19 | H20 | 144.7° | 145.7° |
| C30 | C31 | H21 | H22 | 144.7° | 145.7° |
| N20 | C15 | N14 | C7 | 33.8° | 5.4° |
| N20 | C15 | N14 | H13 | 146.2° | 174.6° |
| N20 | C15 | C16 | H14 | 178.5° | 179.8° |
| C15 | N14 | C7 | H13 | 180.0° | 180.0° |
| C15 | N14 | C7 | C8 | 17.5° | 174.4° |
| C15 | N14 | C7 | N6 | 165.6° | 5.1° |
| N14 | C15 | C16 | H14 | 0.1° | 0.0° |
| N14 | C7 | C8 | N6 | 176.9° | 179.5° |
| N14 | C7 | C8 | C9 | 179.9° | 180.0° |
| N14 | C7 | N6 | C5 | 178.1° | 180.0° |
| N14 | C7 | C8 | H3 | 0.1° | 0.5° |
| C7 | C8 | C9 | H3 | 180.0° | 179.5° |
| C8 | C7 | N6 | C5 | 1.1° | 0.5° |
| C7 | C8 | C9 | N10 | 178.0° | 179.9° |
| C7 | C8 | C9 | C4 | 2.6° | 0.1° |
| C8 | C7 | N14 | H13 | 162.5° | 5.6° |
| N6 | C7 | C8 | C9 | 3.0° | 0.5° |
| C7 | N6 | C5 | C4 | 1.2° | 0.1° |
| C7 | N6 | C5 | H1 | 178.8° | 179.9° |
| N6 | C7 | C8 | H3 | 177.0° | 180.0° |
| N6 | C7 | N14 | H13 | 14.4° | 174.9° |
| C8 | C9 | N10 | C11 | 0.2° | 0.0° |
| C8 | C9 | N10 | C4 | 179.5° | 180.0° |
| C8 | C9 | N10 | C2 | 179.9° | 179.7° |
| C8 | C9 | C4 | C5 | 0.3° | 0.3° |
| C8 | C9 | C4 | N3 | 179.2° | 180.0° |
| C12 | C11 | C13 | N10 | 133.9° | 120.0° |
| C12 | C11 | C13 | H2 | 113.4° | 120.1° |
| C12 | C11 | N10 | H2 | 113.0° | 120.0° |
| C12 | C11 | N10 | C9 | 115.9° | 63.9° |
| C12 | C11 | N10 | C2 | 63.6° | 115.8° |
| C11 | C12 | H4 | H5 | 120.0° | 120.0° |
| C11 | C12 | H4 | H6 | 120.0° | 120.0° |
| C11 | C12 | H5 | H6 | 120.0° | 120.0° |
| C12 | C11 | C13 | H7 | 180.0° | 180.0° |
| C12 | C11 | C13 | H8 | 60.0° | 60.0° |
| C12 | C11 | C13 | H9 | 60.0° | 60.0° |
| C13 | C11 | N10 | H2 | 112.5° | 120.0° |
| C13 | C11 | N10 | C9 | 109.6° | 56.2° |
| C13 | C11 | N10 | C2 | 70.9° | 124.2° |
| C13 | C11 | C12 | H4 | 180.0° | 65.0° |
| C13 | C11 | C12 | H5 | 60.0° | 175.0° |
| C13 | C11 | C12 | H6 | 60.0° | 54.9° |
| C11 | C13 | H7 | H8 | 120.0° | 120.1° |
| C11 | C13 | H7 | H9 | 120.0° | 120.0° |
| C11 | C13 | H8 | H9 | 120.0° | 120.0° |
| C11 | N10 | C9 | C2 | 179.7° | 179.7° |
| C11 | N10 | C9 | C4 | 179.3° | 180.0° |
| C11 | N10 | C2 | N3 | 178.6° | 179.8° |
| C11 | N10 | C2 | C1 | 0.4° | 0.3° |
| N10 | C11 | C12 | H4 | 46.8° | 175.0° |
| N10 | C11 | C12 | H5 | 73.2° | 55.0° |
| N10 | C11 | C12 | H6 | 166.8° | 65.1° |
| N10 | C11 | C13 | H7 | 46.2° | 60.0° |
| N10 | C11 | C13 | H8 | 166.1° | 180.0° |
| N10 | C11 | C13 | H9 | 73.9° | 60.0° |
| N6 | C5 | C4 | C9 | 1.6° | 0.3° |
| N6 | C5 | C4 | H1 | 180.0° | 180.0° |
| N6 | C5 | C4 | N3 | 179.0° | 179.9° |
| N10 | C9 | C4 | C5 | 179.9° | 179.7° |
| N10 | C9 | C4 | N3 | 0.3° | 0.0° |
| C9 | N10 | C2 | N3 | 1.0° | 0.5° |
| C9 | N10 | C2 | C1 | 179.2° | 180.0° |
| C9 | N10 | C11 | H2 | 2.9° | 176.1° |
| N10 | C9 | C8 | H3 | 2.0° | 0.3° |
| C4 | C9 | N10 | C2 | 0.4° | 0.3° |
| C9 | C4 | C5 | N3 | 179.4° | 179.6° |
| C9 | C4 | N3 | C2 | 1.0° | 0.3° |
| C9 | C4 | C5 | H1 | 178.5° | 179.7° |
| C4 | C9 | C8 | H3 | 177.4° | 179.7° |
| N10 | C2 | N3 | C4 | 1.3° | 0.5° |
| N10 | C2 | N3 | C1 | 178.3° | 179.5° |
| C2 | N10 | C11 | H2 | 176.7° | 4.2° |
| N10 | C2 | C1 | H10 | 178.0° | 95.3° |
| N10 | C2 | C1 | H11 | 62.0° | 24.7° |
| N10 | C2 | C1 | H12 | 58.0° | 144.7° |
| C5 | C4 | N3 | C2 | 179.5° | 180.0° |
| C4 | N3 | C2 | C1 | 179.6° | 180.0° |
| N3 | C4 | C5 | H1 | 1.0° | 0.1° |
| N3 | C2 | C1 | H10 | 0.0° | 85.3° |
| N3 | C2 | C1 | H11 | 120.0° | 154.7° |
| N3 | C2 | C1 | H12 | 120.0° | 34.8° |
| C2 | C1 | H10 | H11 | 120.0° | 120.0° |
| C2 | C1 | H10 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| H2 | C11 | C12 | H4 | 66.6° | 55.0° |
| H2 | C11 | C12 | H5 | 173.4° | 65.0° |
| H2 | C11 | C12 | H6 | 53.4° | 174.9° |
| H2 | C11 | C13 | H7 | 66.6° | 60.0° |
| H2 | C11 | C13 | H8 | 53.4° | 60.1° |
| H2 | C11 | C13 | H9 | 173.4° | 180.0° |
| H4 | C12 | H5 | H6 | 120.0° | 120.0° |
| H7 | C13 | H8 | H9 | 120.0° | 120.0° |
| H10 | C1 | H11 | H12 | 120.0° | 120.0° |
| H14 | C16 | C17 | H15 | 0.5° | 0.0° |
| H18 | C29 | C30 | H19 | 1.0° | 0.1° |
| H18 | C29 | C30 | H20 | 142.1° | 145.0° |
| H18 | C29 | C31 | H21 | 142.1° | 145.0° |
| H18 | C29 | C31 | H22 | 1.1° | 0.0° |
| H19 | C30 | C31 | H21 | 141.0° | 145.1° |
| H19 | C30 | C31 | H22 | 0.0° | 0.0° |
| H20 | C30 | C31 | H21 | 0.0° | 0.0° |
| H20 | C30 | C31 | H22 | 141.0° | 145.1° |
