JRL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C8 | sing | 1.48Å | 1.45Å | |
| C1 | C13 | sing | 1.40Å | 1.45Å | Aromatic |
| C2 | C6 | sing | 1.47Å | 1.48Å | |
| C2 | N11 | sing | 1.36Å | 1.40Å | Aromatic |
| C3 | N4 | sing | 1.34Å | 1.39Å | Aromatic |
| C3 | N5 | doub | 1.32Å | 1.38Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.46Å | Aromatic |
| N4 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| N5 | C9 | sing | 1.35Å | 1.40Å | Aromatic |
| C6 | N15 | sing | 1.35Å | 1.41Å | |
| C6 | O19 | doub | 1.22Å | 1.23Å | |
| N7 | C14 | sing | 1.37Å | 1.40Å | Aromatic |
| N7 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C8 | N17 | sing | 1.35Å | 1.38Å | |
| C8 | O20 | doub | 1.22Å | 1.25Å | |
| C9 | C14 | doub | 1.36Å | 1.42Å | Aromatic |
| C9 | C21 | sing | 1.48Å | 1.45Å | |
| C10 | N15 | sing | 1.39Å | 1.43Å | |
| C10 | C16 | sing | 1.41Å | 1.47Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.34Å | Aromatic |
| N11 | C25 | sing | 1.47Å | 1.45Å | |
| N12 | C13 | doub | 1.31Å | 1.37Å | Aromatic |
| C16 | C18 | doub | 1.35Å | 1.39Å | Aromatic |
| N17 | C23 | sing | 1.48Å | 1.48Å | |
| N17 | C24 | sing | 1.48Å | 1.48Å | |
| C21 | C26 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.54Å | 1.56Å | |
| C22 | C24 | sing | 1.54Å | 1.56Å | |
| C26 | C28 | sing | 1.38Å | 1.40Å | Aromatic |
| C27 | C29 | doub | 1.38Å | 1.41Å | Aromatic |
| C28 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C22 | H2 | sing | 1.09Å | 1.10Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| C16 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C23 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 128.3° | 126.4° |
| C2 | C1 | C13 | 103.9° | 107.2° |
| C1 | C2 | C6 | 128.8° | 126.5° |
| C1 | C2 | N11 | 107.6° | 107.0° |
| C8 | C1 | C13 | 127.7° | 126.4° |
| C1 | C8 | N17 | 117.4° | 120.0° |
| C1 | C8 | O20 | 121.6° | 120.0° |
| C1 | C13 | N12 | 110.4° | 108.5° |
| C1 | C13 | H1 | 124.8° | 125.8° |
| C6 | C2 | N11 | 123.7° | 126.5° |
| C2 | C6 | N15 | 117.9° | 120.0° |
| C2 | C6 | O19 | 114.8° | 120.0° |
| C2 | N11 | N12 | 110.8° | 108.1° |
| C2 | N11 | C25 | 128.8° | 126.0° |
| N4 | C3 | N5 | 127.9° | 131.6° |
| N4 | C3 | N7 | 122.5° | 120.2° |
| C3 | N4 | C10 | 119.0° | 120.8° |
| N5 | C3 | N7 | 109.6° | 108.2° |
| C3 | N5 | C9 | 106.0° | 109.2° |
| C3 | N7 | C14 | 106.6° | 107.3° |
| C3 | N7 | C18 | 118.0° | 120.2° |
| N4 | C10 | N15 | 120.0° | 119.9° |
| N4 | C10 | C16 | 120.2° | 120.2° |
| N5 | C9 | C14 | 110.9° | 108.3° |
| N5 | C9 | C21 | 120.9° | 125.9° |
| N15 | C6 | O19 | 127.3° | 120.0° |
| C6 | N15 | C10 | 124.4° | 120.0° |
| C6 | N15 | H9 | 117.8° | 120.0° |
| C14 | N7 | C18 | 135.4° | 132.5° |
| N7 | C14 | C9 | 106.2° | 107.0° |
| N7 | C14 | H8 | 126.9° | 126.5° |
| N7 | C18 | C16 | 119.6° | 119.3° |
| N7 | C18 | H11 | 120.2° | 120.4° |
| N17 | C8 | O20 | 121.1° | 120.0° |
| C8 | N17 | C23 | 123.3° | 134.5° |
| C8 | N17 | C24 | 126.0° | 134.5° |
| C14 | C9 | C21 | 128.2° | 125.8° |
| C9 | C14 | H8 | 126.9° | 126.5° |
| C9 | C21 | C26 | 120.1° | 120.1° |
| C9 | C21 | C27 | 120.9° | 120.1° |
| N15 | C10 | C16 | 119.8° | 119.9° |
| C10 | N15 | H9 | 117.8° | 120.0° |
| C10 | C16 | C18 | 120.6° | 119.3° |
| C10 | C16 | H10 | 119.7° | 120.3° |
| N12 | N11 | C25 | 120.3° | 125.9° |
| N11 | N12 | C13 | 107.0° | 109.2° |
| N11 | C25 | H14 | 109.5° | 109.4° |
| N11 | C25 | H15 | 109.4° | 109.5° |
| N11 | C25 | H16 | 109.4° | 109.4° |
| N12 | C13 | H1 | 124.8° | 125.7° |
| C18 | C16 | H10 | 119.7° | 120.4° |
| C16 | C18 | H11 | 120.2° | 120.4° |
| C23 | N17 | C24 | 92.8° | 91.0° |
| N17 | C23 | C22 | 89.3° | 86.1° |
| N17 | C23 | H12 | 114.2° | 113.8° |
| N17 | C23 | H13 | 114.3° | 113.7° |
| N17 | C24 | C22 | 89.0° | 86.1° |
| N17 | C24 | H4 | 114.3° | 113.8° |
| N17 | C24 | H5 | 114.3° | 113.9° |
| C26 | C21 | C27 | 118.9° | 119.8° |
| C21 | C26 | C28 | 121.8° | 119.9° |
| C21 | C26 | H6 | 119.1° | 120.1° |
| C21 | C27 | C29 | 118.7° | 119.9° |
| C21 | C27 | H17 | 120.7° | 120.1° |
| C23 | C22 | C24 | 86.9° | 86.3° |
| C23 | C22 | H2 | 114.8° | 113.8° |
| C23 | C22 | H3 | 114.8° | 113.7° |
| C22 | C23 | H12 | 114.2° | 113.8° |
| C22 | C23 | H13 | 114.3° | 113.8° |
| C24 | C22 | H2 | 114.8° | 113.8° |
| C24 | C22 | H3 | 114.8° | 113.7° |
| C22 | C24 | H4 | 114.3° | 113.8° |
| C22 | C24 | H5 | 114.3° | 113.8° |
| C26 | C28 | C30 | 119.4° | 120.1° |
| C28 | C26 | H6 | 119.1° | 120.0° |
| C26 | C28 | H7 | 120.3° | 119.9° |
| C27 | C29 | C30 | 122.1° | 120.1° |
| C29 | C27 | H17 | 120.7° | 120.0° |
| C27 | C29 | H18 | 119.0° | 120.0° |
| C28 | C30 | C29 | 119.1° | 120.3° |
| C30 | C28 | H7 | 120.3° | 120.0° |
| C28 | C30 | H19 | 120.5° | 119.8° |
| C30 | C29 | H18 | 118.9° | 119.9° |
| C29 | C30 | H19 | 120.5° | 119.9° |
| H2 | C22 | H3 | 109.4° | 113.0° |
| H4 | C24 | H5 | 109.5° | 113.0° |
| H12 | C23 | H13 | 109.5° | 113.0° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.5° | 109.5° |
| H15 | C25 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C13 | 175.0° | 180.0° |
| C1 | C2 | C6 | N11 | 178.8° | 179.9° |
| C1 | C2 | C6 | N15 | 29.3° | 100.2° |
| C1 | C2 | C6 | O19 | 151.9° | 80.1° |
| C2 | C1 | C8 | N17 | 151.1° | 179.9° |
| C2 | C1 | C8 | O20 | 28.7° | 0.0° |
| C1 | C2 | N11 | N12 | 5.8° | 0.1° |
| C1 | C2 | N11 | C25 | 172.6° | 180.0° |
| C2 | C1 | C13 | N12 | 0.3° | 0.0° |
| C2 | C1 | C13 | H1 | 179.7° | 180.0° |
| C8 | C1 | C2 | C6 | 0.5° | 0.0° |
| C8 | C1 | C2 | N11 | 179.5° | 180.0° |
| C1 | C8 | N17 | O20 | 179.8° | 180.0° |
| C8 | C1 | C13 | N12 | 176.3° | 180.0° |
| C1 | C8 | N17 | C23 | 165.0° | 179.9° |
| C1 | C8 | N17 | C24 | 41.6° | 0.1° |
| C8 | C1 | C13 | H1 | 3.7° | 0.0° |
| C13 | C1 | C2 | C6 | 175.4° | 180.0° |
| C13 | C1 | C2 | N11 | 3.5° | 0.1° |
| C13 | C1 | C8 | N17 | 33.9° | 0.0° |
| C13 | C1 | C8 | O20 | 146.3° | 180.0° |
| C1 | C13 | N12 | N11 | 3.1° | 0.0° |
| C1 | C13 | N12 | H1 | 180.0° | 180.0° |
| C2 | C6 | N15 | O19 | 178.6° | 179.7° |
| C2 | C6 | N15 | C10 | 171.0° | 174.6° |
| C6 | C2 | N11 | N12 | 173.2° | 180.0° |
| C6 | C2 | N11 | C25 | 8.4° | 0.1° |
| C2 | C6 | N15 | H9 | 9.0° | 5.4° |
| N11 | C2 | C6 | N15 | 149.5° | 79.9° |
| N11 | C2 | C6 | O19 | 29.3° | 99.8° |
| C2 | N11 | N12 | C25 | 178.5° | 179.9° |
| C2 | N11 | N12 | C13 | 5.5° | 0.0° |
| C2 | N11 | C25 | H14 | 178.2° | 94.9° |
| C2 | N11 | C25 | H15 | 58.2° | 145.0° |
| C2 | N11 | C25 | H16 | 61.8° | 25.0° |
| N4 | C3 | N5 | N7 | 176.8° | 180.0° |
| N4 | C3 | N5 | C9 | 169.7° | 180.0° |
| N4 | C3 | N7 | C14 | 174.6° | 180.0° |
| N4 | C3 | N7 | C18 | 3.7° | 0.3° |
| C3 | N4 | C10 | N15 | 178.8° | 180.0° |
| C3 | N4 | C10 | C16 | 2.0° | 0.2° |
| N5 | C3 | N4 | C10 | 177.3° | 180.0° |
| N5 | C3 | N7 | C14 | 2.4° | 0.0° |
| N5 | C3 | N7 | C18 | 179.4° | 179.7° |
| C3 | N5 | C9 | C14 | 9.3° | 0.0° |
| C3 | N5 | C9 | C21 | 171.0° | 180.0° |
| N7 | C3 | N4 | C10 | 0.9° | 0.0° |
| N7 | C3 | N5 | C9 | 7.0° | 0.0° |
| C3 | N7 | C14 | C18 | 177.8° | 179.7° |
| C3 | N7 | C14 | C9 | 3.2° | 0.0° |
| C3 | N7 | C18 | C16 | 3.3° | 0.3° |
| C3 | N7 | C14 | H8 | 176.8° | 180.0° |
| C3 | N7 | C18 | H11 | 176.7° | 180.0° |
| N4 | C10 | N15 | C6 | 21.1° | 0.3° |
| N4 | C10 | N15 | C16 | 179.2° | 179.8° |
| N4 | C10 | C16 | C18 | 2.3° | 0.2° |
| N4 | C10 | N15 | H9 | 158.9° | 179.8° |
| N4 | C10 | C16 | H10 | 177.7° | 179.7° |
| N5 | C9 | C14 | N7 | 7.8° | 0.0° |
| N5 | C9 | C14 | C21 | 179.7° | 180.0° |
| N5 | C9 | C21 | C26 | 7.4° | 0.0° |
| N5 | C9 | C21 | C27 | 172.1° | 179.7° |
| N5 | C9 | C14 | H8 | 172.2° | 180.0° |
| C6 | N15 | C10 | H9 | 180.0° | 180.0° |
| C6 | N15 | C10 | C16 | 158.1° | 180.0° |
| O19 | C6 | N15 | C10 | 7.6° | 5.1° |
| O19 | C6 | N15 | H9 | 172.4° | 174.9° |
| N7 | C14 | C9 | H8 | 180.0° | 180.0° |
| N7 | C14 | C9 | C21 | 172.5° | 180.0° |
| C14 | N7 | C18 | C16 | 174.4° | 180.0° |
| C14 | N7 | C18 | H11 | 5.7° | 0.3° |
| C18 | N7 | C14 | C9 | 174.6° | 179.7° |
| N7 | C18 | C16 | C10 | 0.5° | 0.0° |
| N7 | C18 | C16 | H11 | 180.0° | 179.8° |
| C18 | N7 | C14 | H8 | 5.4° | 0.3° |
| N7 | C18 | C16 | H10 | 179.5° | 180.0° |
| C8 | N17 | C23 | C24 | 137.4° | 179.9° |
| C8 | N17 | C23 | C22 | 148.3° | 155.3° |
| C8 | N17 | C24 | C22 | 146.5° | 155.3° |
| C8 | N17 | C24 | H4 | 30.1° | 90.4° |
| C8 | N17 | C24 | H5 | 97.1° | 41.0° |
| C8 | N17 | C23 | H12 | 95.3° | 40.9° |
| C8 | N17 | C23 | H13 | 31.8° | 90.4° |
| O20 | C8 | N17 | C23 | 14.8° | 0.1° |
| O20 | C8 | N17 | C24 | 138.2° | 180.0° |
| C14 | C9 | C21 | C26 | 172.9° | 180.0° |
| C14 | C9 | C21 | C27 | 7.6° | 0.3° |
| C9 | C21 | C26 | C27 | 179.5° | 179.7° |
| C9 | C21 | C26 | C28 | 179.5° | 179.7° |
| C9 | C21 | C27 | C29 | 179.9° | 179.7° |
| C9 | C21 | C26 | H6 | 0.5° | 0.2° |
| C21 | C9 | C14 | H8 | 7.5° | 0.0° |
| C9 | C21 | C27 | H17 | 0.1° | 0.3° |
| N15 | C10 | C16 | C18 | 178.4° | 180.0° |
| N15 | C10 | C16 | H10 | 1.6° | 0.0° |
| C10 | C16 | C18 | H10 | 180.0° | 180.0° |
| C16 | C10 | N15 | H9 | 21.9° | 0.0° |
| C10 | C16 | C18 | H11 | 179.5° | 179.8° |
| N11 | N12 | C13 | H1 | 176.9° | 180.0° |
| N12 | N11 | C25 | H14 | 0.0° | 85.0° |
| N12 | N11 | C25 | H15 | 120.0° | 35.0° |
| N12 | N11 | C25 | H16 | 120.0° | 155.0° |
| C25 | N11 | N12 | C13 | 173.0° | 180.0° |
| N11 | C25 | H14 | H15 | 120.0° | 120.0° |
| N11 | C25 | H14 | H16 | 120.0° | 119.9° |
| N11 | C25 | H15 | H16 | 119.9° | 120.0° |
| N17 | C23 | C22 | H12 | 116.4° | 114.3° |
| N17 | C23 | C22 | H13 | 116.4° | 114.2° |
| C23 | N17 | C24 | C22 | 10.8° | 24.6° |
| N17 | C23 | C22 | H2 | 105.7° | 90.8° |
| N17 | C23 | C22 | H3 | 126.2° | 137.9° |
| C23 | N17 | C24 | H4 | 105.6° | 89.7° |
| C23 | N17 | C24 | H5 | 127.2° | 138.9° |
| N17 | C23 | H12 | H13 | 129.6° | 131.7° |
| N17 | C24 | C22 | H4 | 116.4° | 114.3° |
| N17 | C24 | C22 | H5 | 116.3° | 114.4° |
| N17 | C24 | C22 | H2 | 105.6° | 90.8° |
| N17 | C24 | C22 | H3 | 126.2° | 137.9° |
| N17 | C24 | H4 | H5 | 129.7° | 131.8° |
| C24 | N17 | C23 | H12 | 127.3° | 139.0° |
| C24 | N17 | C23 | H13 | 105.6° | 89.7° |
| C21 | C26 | C28 | H6 | 180.0° | 179.9° |
| C26 | C21 | C27 | C29 | 0.3° | 0.0° |
| C21 | C26 | C28 | C30 | 0.6° | 0.0° |
| C21 | C26 | C28 | H7 | 179.4° | 180.0° |
| C26 | C21 | C27 | H17 | 179.6° | 180.0° |
| C27 | C21 | C26 | C28 | 1.0° | 0.0° |
| C21 | C27 | C29 | H17 | 180.0° | 180.0° |
| C21 | C27 | C29 | C30 | 0.7° | 0.0° |
| C27 | C21 | C26 | H6 | 179.0° | 179.9° |
| C21 | C27 | C29 | H18 | 179.3° | 179.9° |
| C23 | C22 | C24 | H2 | 115.9° | 114.4° |
| C23 | C22 | C24 | H3 | 115.9° | 114.3° |
| C23 | C22 | H2 | H3 | 130.7° | 131.7° |
| C23 | C22 | C24 | H4 | 106.1° | 90.7° |
| C23 | C22 | C24 | H5 | 126.6° | 138.0° |
| C22 | C23 | H12 | H13 | 129.6° | 131.8° |
| C24 | C22 | H2 | H3 | 130.8° | 131.6° |
| C22 | C24 | H4 | H5 | 129.7° | 131.7° |
| C24 | C22 | C23 | H12 | 126.7° | 137.9° |
| C24 | C22 | C23 | H13 | 106.2° | 90.7° |
| C26 | C28 | C30 | H7 | 180.0° | 180.0° |
| C26 | C28 | C30 | C29 | 0.5° | 0.0° |
| C26 | C28 | C30 | H19 | 179.5° | 179.9° |
| C27 | C29 | C30 | C28 | 1.1° | 0.0° |
| C27 | C29 | C30 | H18 | 180.0° | 179.9° |
| C27 | C29 | C30 | H19 | 178.9° | 180.0° |
| C28 | C30 | C29 | H19 | 180.0° | 179.9° |
| C30 | C28 | C26 | H6 | 179.4° | 179.9° |
| C28 | C30 | C29 | H18 | 178.9° | 179.9° |
| C29 | C30 | C28 | H7 | 179.5° | 180.0° |
| C30 | C29 | C27 | H17 | 179.3° | 180.0° |
| H2 | C22 | C24 | H4 | 138.0° | 154.9° |
| H2 | C22 | C24 | H5 | 10.7° | 23.6° |
| H2 | C22 | C23 | H12 | 10.7° | 23.5° |
| H2 | C22 | C23 | H13 | 137.9° | 155.0° |
| H3 | C22 | C24 | H4 | 9.9° | 23.7° |
| H3 | C22 | C24 | H5 | 117.4° | 107.6° |
| H3 | C22 | C23 | H12 | 117.4° | 107.8° |
| H3 | C22 | C23 | H13 | 9.8° | 23.6° |
| H6 | C26 | C28 | H7 | 0.6° | 0.1° |
| H7 | C28 | C30 | H19 | 0.5° | 0.1° |
| H10 | C16 | C18 | H11 | 0.5° | 0.2° |
| H14 | C25 | H15 | H16 | 120.1° | 120.0° |
| H17 | C27 | C29 | H18 | 0.7° | 0.1° |
| H18 | C29 | C30 | H19 | 1.2° | 0.1° |
