9TJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | C25 | doub | 1.33Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.33Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.51Å | 1.50Å | |
| C25 | S29 | sing | 1.76Å | 1.73Å | Aromatic |
| C24 | C22 | sing | 1.51Å | 1.51Å | |
| C28 | S29 | sing | 1.76Å | 1.74Å | Aromatic |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| C22 | N5 | sing | 1.35Å | 1.34Å | |
| N5 | C2 | sing | 1.46Å | 1.46Å | |
| C2 | B1 | sing | 1.57Å | 1.63Å | |
| C2 | C6 | sing | 1.53Å | 1.53Å | |
| O20 | C19 | doub | 1.22Å | 1.26Å | |
| B1 | O3 | sing | 1.42Å | 1.52Å | |
| B1 | O4 | sing | 1.42Å | 1.51Å | |
| C6 | N7 | sing | 1.46Å | 1.45Å | |
| C19 | O21 | sing | 1.35Å | 1.27Å | |
| C19 | C15 | sing | 1.48Å | 1.54Å | |
| C8 | N7 | sing | 1.35Å | 1.34Å | Aromatic |
| C8 | C9 | doub | 1.37Å | 1.38Å | Aromatic |
| N7 | N11 | sing | 1.29Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.49Å | |
| C9 | N10 | sing | 1.35Å | 1.33Å | Aromatic |
| N11 | N10 | doub | 1.29Å | 1.39Å | Aromatic |
| C13 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.08Å | |
| O3 | H5 | sing | 0.97Å | 0.95Å | |
| O4 | H6 | sing | 0.97Å | 0.95Å | |
| N5 | H7 | sing | 0.97Å | 1.00Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C17 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| O21 | H12 | sing | 0.97Å | 0.95Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C27 | C26 | C25 | 112.8° | 115.0° |
| C26 | C27 | C28 | 111.9° | 114.9° |
| C27 | C26 | H15 | 123.6° | 122.5° |
| C26 | C27 | H16 | 124.1° | 122.5° |
| C26 | C25 | C24 | 133.8° | 125.3° |
| C26 | C25 | S29 | 112.4° | 109.6° |
| C25 | C26 | H15 | 123.6° | 122.5° |
| C27 | C28 | S29 | 112.4° | 109.6° |
| C28 | C27 | H16 | 124.1° | 122.6° |
| C27 | C28 | H17 | 123.8° | 125.2° |
| C24 | C25 | S29 | 113.8° | 125.2° |
| C25 | C24 | C22 | 112.8° | 109.5° |
| C25 | C24 | H13 | 108.6° | 109.4° |
| C25 | C24 | H14 | 108.6° | 109.5° |
| C25 | S29 | C28 | 90.5° | 90.9° |
| C24 | C22 | O23 | 118.4° | 120.0° |
| C24 | C22 | N5 | 116.8° | 120.0° |
| C22 | C24 | H13 | 108.6° | 109.5° |
| C22 | C24 | H14 | 108.7° | 109.5° |
| S29 | C28 | H17 | 123.8° | 125.2° |
| O23 | C22 | N5 | 124.8° | 120.0° |
| C22 | N5 | C2 | 125.3° | 120.0° |
| C22 | N5 | H7 | 117.4° | 120.0° |
| N5 | C2 | B1 | 111.0° | 109.5° |
| N5 | C2 | C6 | 108.7° | 109.5° |
| N5 | C2 | H1 | 107.5° | 109.4° |
| C2 | N5 | H7 | 117.3° | 120.0° |
| B1 | C2 | C6 | 116.8° | 109.5° |
| C2 | B1 | O3 | 111.3° | 120.0° |
| C2 | B1 | O4 | 114.0° | 120.0° |
| B1 | C2 | H1 | 105.6° | 109.5° |
| C2 | C6 | N7 | 114.2° | 109.5° |
| C6 | C2 | H1 | 106.7° | 109.5° |
| C2 | C6 | H2 | 108.3° | 109.5° |
| C2 | C6 | H3 | 108.3° | 109.5° |
| O20 | C19 | O21 | 117.6° | 120.0° |
| O20 | C19 | C15 | 118.8° | 120.0° |
| O3 | B1 | O4 | 104.9° | 120.0° |
| B1 | O3 | H5 | 109.5° | 114.0° |
| B1 | O4 | H6 | 109.5° | 113.9° |
| C6 | N7 | C8 | 135.2° | 125.8° |
| C6 | N7 | N11 | 113.5° | 125.7° |
| N7 | C6 | H2 | 108.3° | 109.4° |
| N7 | C6 | H3 | 108.3° | 109.5° |
| O21 | C19 | C15 | 123.5° | 120.0° |
| C19 | O21 | H12 | 109.5° | 117.0° |
| C19 | C15 | C14 | 121.1° | 120.2° |
| C19 | C15 | C16 | 121.7° | 120.0° |
| N7 | C8 | C9 | 106.2° | 106.1° |
| C8 | N7 | N11 | 111.1° | 108.5° |
| N7 | C8 | H4 | 126.9° | 127.0° |
| C8 | C9 | C13 | 127.8° | 126.9° |
| C8 | C9 | N10 | 108.8° | 106.2° |
| C9 | C8 | H4 | 126.9° | 127.0° |
| N7 | N11 | N10 | 104.9° | 110.5° |
| C15 | C14 | C13 | 121.3° | 119.8° |
| C14 | C15 | C16 | 117.2° | 119.8° |
| C15 | C14 | H8 | 119.3° | 120.1° |
| C14 | C13 | C9 | 120.5° | 120.0° |
| C14 | C13 | C18 | 121.0° | 119.9° |
| C13 | C14 | H8 | 119.4° | 120.2° |
| C15 | C16 | C17 | 121.9° | 120.1° |
| C15 | C16 | H9 | 119.1° | 120.0° |
| C13 | C9 | N10 | 123.4° | 126.9° |
| C9 | C13 | C18 | 118.5° | 120.1° |
| C9 | N10 | N11 | 109.0° | 108.8° |
| C13 | C18 | C17 | 118.0° | 120.2° |
| C13 | C18 | H11 | 121.0° | 119.9° |
| C16 | C17 | C18 | 120.7° | 120.3° |
| C17 | C16 | H9 | 119.0° | 120.0° |
| C16 | C17 | H10 | 119.6° | 119.9° |
| C18 | C17 | H10 | 119.7° | 119.8° |
| C17 | C18 | H11 | 121.0° | 119.9° |
| H2 | C6 | H3 | 109.5° | 109.4° |
| H13 | C24 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C26 | C25 | H15 | 180.0° | 179.9° |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | C24 | 178.8° | 180.0° |
| C27 | C26 | C25 | S29 | 1.0° | 0.2° |
| C26 | C27 | C28 | S29 | 0.1° | 0.2° |
| C26 | C27 | C28 | H17 | 179.9° | 179.9° |
| C25 | C26 | C27 | C28 | 0.6° | 0.0° |
| C26 | C25 | C24 | S29 | 177.8° | 179.7° |
| C26 | C25 | C24 | C22 | 99.3° | 90.3° |
| C26 | C25 | S29 | C28 | 0.8° | 0.3° |
| C26 | C25 | C24 | H13 | 140.2° | 29.7° |
| C26 | C25 | C24 | H14 | 21.2° | 149.7° |
| C25 | C26 | C27 | H16 | 179.4° | 180.0° |
| C27 | C28 | S29 | C25 | 0.5° | 0.3° |
| C27 | C28 | S29 | H17 | 180.0° | 179.8° |
| C28 | C27 | C26 | H15 | 179.4° | 180.0° |
| C25 | C24 | C22 | H13 | 120.5° | 119.9° |
| C25 | C24 | C22 | H14 | 120.5° | 120.0° |
| C24 | C25 | S29 | C28 | 179.1° | 180.0° |
| C25 | C24 | C22 | O23 | 47.5° | 0.0° |
| C25 | C24 | C22 | N5 | 134.6° | 179.9° |
| C25 | C24 | H13 | H14 | 118.5° | 120.0° |
| C24 | C25 | C26 | H15 | 1.2° | 0.0° |
| S29 | C25 | C24 | C22 | 82.9° | 90.0° |
| S29 | C25 | C24 | H13 | 37.6° | 150.0° |
| S29 | C25 | C24 | H14 | 156.6° | 30.0° |
| S29 | C25 | C26 | H15 | 179.0° | 179.7° |
| C25 | S29 | C28 | H17 | 179.5° | 179.9° |
| C24 | C22 | O23 | N5 | 177.6° | 180.0° |
| C24 | C22 | N5 | C2 | 168.6° | 180.0° |
| C24 | C22 | N5 | H7 | 11.4° | 0.0° |
| C22 | C24 | H13 | H14 | 118.5° | 120.0° |
| S29 | C28 | C27 | H16 | 179.9° | 179.8° |
| O23 | C22 | N5 | C2 | 9.0° | 0.0° |
| O23 | C22 | N5 | H7 | 171.0° | 180.0° |
| O23 | C22 | C24 | H13 | 168.0° | 120.0° |
| O23 | C22 | C24 | H14 | 73.0° | 120.0° |
| C22 | N5 | C2 | H7 | 180.0° | 180.0° |
| C22 | N5 | C2 | B1 | 152.1° | 105.0° |
| C22 | N5 | C2 | C6 | 78.1° | 135.0° |
| C22 | N5 | C2 | H1 | 37.1° | 15.0° |
| N5 | C22 | C24 | H13 | 14.1° | 60.0° |
| N5 | C22 | C24 | H14 | 104.9° | 60.0° |
| N5 | C2 | B1 | C6 | 125.4° | 120.0° |
| N5 | C2 | B1 | H1 | 116.2° | 120.0° |
| N5 | C2 | C6 | H1 | 115.7° | 120.0° |
| N5 | C2 | B1 | O3 | 39.2° | 60.0° |
| N5 | C2 | B1 | O4 | 157.5° | 120.0° |
| N5 | C2 | C6 | N7 | 44.5° | 180.0° |
| N5 | C2 | C6 | H2 | 165.2° | 60.0° |
| N5 | C2 | C6 | H3 | 76.2° | 60.0° |
| B1 | C2 | C6 | H1 | 117.8° | 120.0° |
| C2 | B1 | O3 | O4 | 123.7° | 180.0° |
| B1 | C2 | C6 | N7 | 82.0° | 60.0° |
| B1 | C2 | C6 | H2 | 38.7° | 180.0° |
| B1 | C2 | C6 | H3 | 157.3° | 60.0° |
| C2 | B1 | O3 | H5 | 180.0° | 180.0° |
| C2 | B1 | O4 | H6 | 180.0° | 180.0° |
| B1 | C2 | N5 | H7 | 27.9° | 75.0° |
| C6 | C2 | B1 | O3 | 86.2° | 60.0° |
| C6 | C2 | B1 | O4 | 32.2° | 120.0° |
| C2 | C6 | N7 | H2 | 120.7° | 120.0° |
| C2 | C6 | N7 | H3 | 120.7° | 120.0° |
| C2 | C6 | N7 | C8 | 104.7° | 125.0° |
| C2 | C6 | N7 | N11 | 80.6° | 55.0° |
| C2 | C6 | H2 | H3 | 117.9° | 120.0° |
| C6 | C2 | N5 | H7 | 101.9° | 45.1° |
| O20 | C19 | O21 | C15 | 178.3° | 179.9° |
| O20 | C19 | C15 | C14 | 20.6° | 0.0° |
| O20 | C19 | C15 | C16 | 158.6° | 180.0° |
| O20 | C19 | O21 | H12 | 0.0° | 0.0° |
| O3 | B1 | C2 | H1 | 155.4° | 179.9° |
| O3 | B1 | O4 | H6 | 58.0° | 0.0° |
| O4 | B1 | C2 | H1 | 86.2° | 0.0° |
| O4 | B1 | O3 | H5 | 56.3° | 0.1° |
| C6 | N7 | C8 | N11 | 174.7° | 180.0° |
| C6 | N7 | C8 | C9 | 177.2° | 180.0° |
| C6 | N7 | N11 | N10 | 177.8° | 180.0° |
| N7 | C6 | C2 | H1 | 160.2° | 60.0° |
| N7 | C6 | H2 | H3 | 117.9° | 120.0° |
| C6 | N7 | C8 | H4 | 2.8° | 0.3° |
| O21 | C19 | C15 | C14 | 157.6° | 180.0° |
| O21 | C19 | C15 | C16 | 23.1° | 0.1° |
| C19 | C15 | C14 | C16 | 179.3° | 179.9° |
| C19 | C15 | C14 | C13 | 179.1° | 180.0° |
| C19 | C15 | C16 | C17 | 179.3° | 180.0° |
| C19 | C15 | C14 | H8 | 0.9° | 0.0° |
| C19 | C15 | C16 | H9 | 0.7° | 0.1° |
| C15 | C19 | O21 | H12 | 178.3° | 180.0° |
| N7 | C8 | C9 | H4 | 180.0° | 179.7° |
| N7 | C8 | C9 | C13 | 179.9° | 180.0° |
| N7 | C8 | C9 | N10 | 2.2° | 0.0° |
| C8 | N7 | N11 | N10 | 1.9° | 0.0° |
| C8 | N7 | C6 | H2 | 134.6° | 5.0° |
| C8 | N7 | C6 | H3 | 16.0° | 115.0° |
| C9 | C8 | N7 | N11 | 2.5° | 0.0° |
| C8 | C9 | C13 | C14 | 35.4° | 174.7° |
| C8 | C9 | C13 | N10 | 177.7° | 180.0° |
| C8 | C9 | N10 | N11 | 1.1° | 0.0° |
| C8 | C9 | C13 | C18 | 145.5° | 5.0° |
| N7 | N11 | N10 | C9 | 0.5° | 0.0° |
| N11 | N7 | C6 | H2 | 40.0° | 175.1° |
| N11 | N7 | C6 | H3 | 158.6° | 65.0° |
| N11 | N7 | C8 | H4 | 177.5° | 179.7° |
| C15 | C14 | C13 | H8 | 180.0° | 180.0° |
| C15 | C14 | C13 | C9 | 179.8° | 180.0° |
| C15 | C14 | C13 | C18 | 1.1° | 0.2° |
| C14 | C15 | C16 | C17 | 0.0° | 0.0° |
| C14 | C15 | C16 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.2° | 0.0° |
| C14 | C13 | C9 | C18 | 179.1° | 179.8° |
| C14 | C13 | C9 | N10 | 146.9° | 5.2° |
| C14 | C13 | C18 | C17 | 1.7° | 0.5° |
| C14 | C13 | C18 | H11 | 178.3° | 179.8° |
| C15 | C16 | C17 | H9 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.2° |
| C16 | C15 | C14 | H8 | 179.8° | 180.0° |
| C15 | C16 | C17 | H10 | 179.4° | 180.0° |
| C13 | C9 | N10 | N11 | 179.1° | 180.0° |
| C9 | C13 | C18 | C17 | 179.2° | 179.8° |
| C13 | C9 | C8 | H4 | 0.1° | 0.2° |
| C9 | C13 | C14 | H8 | 0.2° | 0.0° |
| C9 | C13 | C18 | H11 | 0.8° | 0.0° |
| N10 | C9 | C13 | C18 | 32.2° | 175.0° |
| N10 | C9 | C8 | H4 | 177.8° | 179.7° |
| C13 | C18 | C17 | C16 | 1.5° | 0.5° |
| C13 | C18 | C17 | H11 | 180.0° | 179.8° |
| C18 | C13 | C14 | H8 | 178.9° | 179.8° |
| C13 | C18 | C17 | H10 | 178.5° | 179.8° |
| C16 | C17 | C18 | H10 | 180.0° | 179.8° |
| C16 | C17 | C18 | H11 | 178.5° | 179.8° |
| C18 | C17 | C16 | H9 | 179.4° | 179.8° |
| H1 | C2 | C6 | H2 | 79.1° | 60.0° |
| H1 | C2 | C6 | H3 | 39.5° | 180.0° |
| H1 | C2 | N5 | H7 | 142.9° | 165.0° |
| H9 | C16 | C17 | H10 | 0.6° | 0.0° |
| H10 | C17 | C18 | H11 | 1.5° | 0.0° |
| H15 | C26 | C27 | H16 | 0.6° | 0.1° |
| H16 | C27 | C28 | H17 | 0.1° | 0.0° |
