JIC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.22Å | |
| C1 | N3 | sing | 1.35Å | 1.37Å | |
| C1 | C5 | sing | 1.48Å | 1.47Å | |
| N3 | C28 | sing | 1.46Å | 1.44Å | |
| C4 | C8 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N12 | sing | 1.36Å | 1.35Å | Aromatic |
| C5 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C11 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N7 | doub | 1.33Å | 1.33Å | Aromatic |
| C6 | N9 | sing | 1.37Å | 1.37Å | Aromatic |
| N7 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C8 | N17 | sing | 1.35Å | 1.34Å | |
| C8 | O20 | doub | 1.22Å | 1.21Å | |
| N9 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| N9 | C18 | sing | 1.37Å | 1.36Å | Aromatic |
| C10 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C10 | C21 | sing | 1.48Å | 1.48Å | |
| C11 | C16 | doub | 1.37Å | 1.36Å | Aromatic |
| N12 | N13 | sing | 1.40Å | 1.39Å | Aromatic |
| N12 | C22 | sing | 1.46Å | 1.46Å | |
| N13 | C15 | doub | 1.31Å | 1.30Å | Aromatic |
| C16 | N17 | sing | 1.39Å | 1.40Å | |
| C16 | C19 | sing | 1.41Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.35Å | 1.34Å | Aromatic |
| C21 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C21 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C25 | doub | 1.38Å | 1.36Å | Aromatic |
| C24 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C25 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C28 | C30 | sing | 1.53Å | 1.53Å | |
| C29 | C30 | sing | 1.53Å | 1.53Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C22 | H3 | sing | 1.09Å | 1.10Å | |
| C22 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C26 | H7 | sing | 1.08Å | 1.08Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| N17 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| C23 | H14 | sing | 1.08Å | 1.08Å | |
| C25 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.09Å | 1.10Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C30 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N3 | 124.3° | 120.0° |
| O2 | C1 | C5 | 119.3° | 120.0° |
| N3 | C1 | C5 | 116.4° | 120.0° |
| C1 | N3 | C28 | 123.5° | 120.0° |
| C1 | N3 | H1 | 118.2° | 120.0° |
| C1 | C5 | C4 | 129.4° | 126.4° |
| C1 | C5 | C15 | 123.3° | 126.4° |
| N3 | C28 | C29 | 110.5° | 117.5° |
| N3 | C28 | C30 | 114.1° | 117.5° |
| C28 | N3 | H1 | 118.2° | 120.0° |
| N3 | C28 | H8 | 120.6° | 115.5° |
| C8 | C4 | C5 | 128.2° | 126.5° |
| C8 | C4 | N12 | 125.1° | 126.5° |
| C4 | C8 | N17 | 119.0° | 120.0° |
| C4 | C8 | O20 | 117.5° | 120.0° |
| C5 | C4 | N12 | 106.6° | 107.0° |
| C4 | C5 | C15 | 107.3° | 107.2° |
| C4 | N12 | N13 | 108.2° | 108.1° |
| C4 | N12 | C22 | 128.3° | 125.9° |
| C5 | C15 | N13 | 108.4° | 108.5° |
| C5 | C15 | H2 | 125.8° | 125.8° |
| C11 | C6 | N7 | 131.1° | 132.0° |
| C11 | C6 | N9 | 121.2° | 119.7° |
| C6 | C11 | C16 | 118.2° | 119.3° |
| C6 | C11 | H9 | 120.9° | 120.4° |
| N7 | C6 | N9 | 107.7° | 108.3° |
| C6 | N7 | C10 | 109.5° | 109.1° |
| C6 | N9 | C14 | 108.3° | 107.2° |
| C6 | N9 | C18 | 120.0° | 120.5° |
| N7 | C10 | C14 | 108.2° | 108.4° |
| N7 | C10 | C21 | 126.0° | 125.9° |
| N17 | C8 | O20 | 123.5° | 120.0° |
| C8 | N17 | C16 | 125.2° | 120.0° |
| C8 | N17 | H11 | 117.4° | 120.0° |
| C14 | N9 | C18 | 131.6° | 132.3° |
| N9 | C14 | C10 | 106.2° | 107.0° |
| N9 | C14 | H10 | 126.9° | 126.5° |
| N9 | C18 | C19 | 119.5° | 120.7° |
| N9 | C18 | H12 | 120.2° | 119.6° |
| C14 | C10 | C21 | 125.4° | 125.8° |
| C10 | C14 | H10 | 126.9° | 126.5° |
| C10 | C21 | C24 | 120.3° | 120.1° |
| C10 | C21 | C23 | 120.2° | 120.1° |
| C11 | C16 | N17 | 123.4° | 120.2° |
| C11 | C16 | C19 | 118.5° | 119.5° |
| C16 | C11 | H9 | 120.9° | 120.4° |
| N13 | N12 | C22 | 123.4° | 125.9° |
| N12 | N13 | C15 | 109.3° | 109.1° |
| N12 | C22 | H3 | 109.5° | 109.5° |
| N12 | C22 | H4 | 109.5° | 109.5° |
| N12 | C22 | H5 | 109.5° | 109.5° |
| N13 | C15 | H2 | 125.8° | 125.7° |
| N17 | C16 | C19 | 118.1° | 120.2° |
| C16 | N17 | H11 | 117.4° | 120.0° |
| C16 | C19 | C18 | 122.5° | 120.2° |
| C16 | C19 | H13 | 118.8° | 119.9° |
| C19 | C18 | H12 | 120.2° | 119.7° |
| C18 | C19 | H13 | 118.7° | 119.8° |
| C24 | C21 | C23 | 118.7° | 119.8° |
| C21 | C24 | C26 | 121.9° | 119.9° |
| C21 | C24 | H6 | 119.1° | 120.1° |
| C21 | C23 | C25 | 119.8° | 119.8° |
| C21 | C23 | H14 | 120.1° | 120.1° |
| C23 | C25 | C27 | 121.1° | 120.1° |
| C25 | C23 | H14 | 120.1° | 120.1° |
| C23 | C25 | H15 | 119.5° | 119.9° |
| C24 | C26 | C27 | 117.2° | 120.2° |
| C26 | C24 | H6 | 119.1° | 120.1° |
| C24 | C26 | H7 | 121.4° | 120.0° |
| C25 | C27 | C26 | 121.1° | 120.2° |
| C27 | C25 | H15 | 119.5° | 119.9° |
| C25 | C27 | H16 | 119.4° | 119.9° |
| C27 | C26 | H7 | 121.4° | 119.9° |
| C26 | C27 | H16 | 119.4° | 119.9° |
| C29 | C28 | C30 | 59.8° | 60.0° |
| C28 | C29 | C30 | 59.7° | 60.0° |
| C29 | C28 | H8 | 118.3° | 117.5° |
| C28 | C29 | H17 | 120.1° | 117.5° |
| C28 | C29 | H18 | 120.1° | 117.5° |
| C28 | C30 | C29 | 60.6° | 60.0° |
| C30 | C28 | H8 | 118.6° | 117.5° |
| C28 | C30 | H19 | 119.9° | 117.5° |
| C28 | C30 | H20 | 119.9° | 117.5° |
| C30 | C29 | H17 | 120.1° | 117.5° |
| C30 | C29 | H18 | 120.0° | 117.5° |
| C29 | C30 | H19 | 119.9° | 117.5° |
| C29 | C30 | H20 | 119.9° | 117.5° |
| H3 | C22 | H4 | 109.5° | 109.4° |
| H3 | C22 | H5 | 109.4° | 109.5° |
| H4 | C22 | H5 | 109.5° | 109.4° |
| H17 | C29 | H18 | 109.5° | 115.6° |
| H19 | C30 | H20 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N3 | C5 | 179.4° | 180.0° |
| O2 | C1 | N3 | C28 | 3.2° | 0.0° |
| O2 | C1 | C5 | C4 | 48.1° | 0.0° |
| O2 | C1 | C5 | C15 | 133.8° | 180.0° |
| O2 | C1 | N3 | H1 | 176.8° | 179.8° |
| C1 | N3 | C28 | H1 | 180.0° | 179.8° |
| N3 | C1 | C5 | C4 | 131.4° | 179.9° |
| N3 | C1 | C5 | C15 | 46.7° | 0.0° |
| C1 | N3 | C28 | C29 | 91.0° | 154.7° |
| C1 | N3 | C28 | C30 | 156.0° | 136.7° |
| C1 | N3 | C28 | H8 | 53.0° | 9.1° |
| C5 | C1 | N3 | C28 | 177.4° | 180.0° |
| C1 | C5 | C4 | C8 | 2.1° | 0.1° |
| C1 | C5 | C4 | C15 | 178.4° | 180.0° |
| C1 | C5 | C4 | N12 | 179.4° | 179.7° |
| C1 | C5 | C15 | N13 | 180.0° | 179.8° |
| C5 | C1 | N3 | H1 | 2.6° | 0.2° |
| C1 | C5 | C15 | H2 | 0.0° | 0.0° |
| N3 | C28 | C29 | C30 | 106.7° | 107.5° |
| N3 | C28 | C29 | H8 | 145.0° | 145.0° |
| N3 | C28 | C30 | H8 | 151.6° | 145.1° |
| N3 | C28 | C29 | H17 | 2.7° | 0.1° |
| N3 | C28 | C29 | H18 | 143.9° | 145.0° |
| N3 | C28 | C30 | H19 | 149.8° | 145.0° |
| N3 | C28 | C30 | H20 | 9.1° | 0.1° |
| C8 | C4 | C5 | N12 | 177.4° | 179.6° |
| C8 | C4 | C5 | C15 | 179.6° | 180.0° |
| C4 | C8 | N17 | O20 | 178.7° | 180.0° |
| C8 | C4 | N12 | N13 | 179.5° | 180.0° |
| C8 | C4 | N12 | C22 | 3.2° | 0.0° |
| C4 | C8 | N17 | C16 | 178.5° | 175.1° |
| C4 | C8 | N17 | H11 | 1.5° | 4.9° |
| C5 | C4 | C8 | N17 | 33.6° | 90.3° |
| C5 | C4 | C8 | O20 | 147.6° | 89.7° |
| C5 | C4 | N12 | N13 | 2.0° | 0.3° |
| C5 | C4 | N12 | C22 | 179.4° | 179.7° |
| C4 | C5 | C15 | N13 | 1.6° | 0.2° |
| C4 | C5 | C15 | H2 | 178.4° | 179.9° |
| N12 | C4 | C5 | C15 | 2.2° | 0.3° |
| N12 | C4 | C8 | N17 | 143.3° | 89.3° |
| N12 | C4 | C8 | O20 | 35.4° | 90.8° |
| C4 | N12 | N13 | C22 | 177.5° | 180.0° |
| C4 | N12 | N13 | C15 | 1.1° | 0.2° |
| C4 | N12 | C22 | H3 | 177.0° | 95.0° |
| C4 | N12 | C22 | H4 | 57.0° | 145.0° |
| C4 | N12 | C22 | H5 | 63.0° | 25.0° |
| C5 | C15 | N13 | N12 | 0.3° | 0.0° |
| C5 | C15 | N13 | H2 | 180.0° | 179.9° |
| C11 | C6 | N7 | N9 | 179.5° | 179.8° |
| C11 | C6 | N7 | C10 | 179.3° | 180.0° |
| C11 | C6 | N9 | C14 | 177.6° | 180.0° |
| C11 | C6 | N9 | C18 | 1.4° | 0.1° |
| C6 | C11 | C16 | H9 | 180.0° | 180.0° |
| C6 | C11 | C16 | N17 | 179.2° | 179.9° |
| C6 | C11 | C16 | C19 | 1.3° | 0.0° |
| N7 | C6 | N9 | C14 | 2.0° | 0.2° |
| N7 | C6 | N9 | C18 | 178.2° | 179.8° |
| C6 | N7 | C10 | C14 | 1.7° | 0.2° |
| C6 | N7 | C10 | C21 | 174.3° | 179.8° |
| N7 | C6 | C11 | C16 | 179.9° | 179.9° |
| N7 | C6 | C11 | H9 | 0.0° | 0.0° |
| N9 | C6 | N7 | C10 | 0.2° | 0.2° |
| C6 | N9 | C14 | C18 | 175.6° | 180.0° |
| C6 | N9 | C14 | C10 | 2.9° | 0.1° |
| N9 | C6 | C11 | C16 | 0.6° | 0.3° |
| C6 | N9 | C18 | C19 | 2.7° | 0.7° |
| N9 | C6 | C11 | H9 | 179.4° | 179.7° |
| C6 | N9 | C14 | H10 | 177.1° | 179.9° |
| C6 | N9 | C18 | H12 | 177.3° | 179.9° |
| N7 | C10 | C14 | N9 | 2.8° | 0.1° |
| N7 | C10 | C14 | C21 | 172.7° | 180.0° |
| N7 | C10 | C21 | C24 | 14.2° | 0.0° |
| N7 | C10 | C21 | C23 | 176.1° | 179.8° |
| N7 | C10 | C14 | H10 | 177.2° | 179.9° |
| C8 | N17 | C16 | C11 | 15.9° | 173.0° |
| C8 | N17 | C16 | H11 | 180.0° | 180.0° |
| C8 | N17 | C16 | C19 | 164.6° | 6.9° |
| O20 | C8 | N17 | C16 | 0.2° | 4.8° |
| O20 | C8 | N17 | H11 | 179.8° | 175.2° |
| N9 | C14 | C10 | H10 | 180.0° | 180.0° |
| N9 | C14 | C10 | C21 | 175.5° | 180.0° |
| C14 | N9 | C18 | C19 | 177.8° | 179.4° |
| C14 | N9 | C18 | H12 | 2.1° | 0.1° |
| C18 | N9 | C14 | C10 | 178.5° | 179.9° |
| N9 | C18 | C19 | C16 | 2.0° | 1.0° |
| N9 | C18 | C19 | H12 | 180.0° | 179.4° |
| C18 | N9 | C14 | H10 | 1.5° | 0.1° |
| N9 | C18 | C19 | H13 | 178.0° | 179.7° |
| C14 | C10 | C21 | C24 | 157.2° | 180.0° |
| C14 | C10 | C21 | C23 | 12.4° | 0.2° |
| C10 | C21 | C24 | C23 | 169.8° | 179.8° |
| C10 | C21 | C23 | C25 | 175.5° | 180.0° |
| C10 | C21 | C24 | C26 | 174.7° | 180.0° |
| C10 | C21 | C24 | H6 | 5.3° | 0.1° |
| C21 | C10 | C14 | H10 | 4.5° | 0.0° |
| C10 | C21 | C23 | H14 | 4.5° | 0.1° |
| C11 | C16 | N17 | C19 | 179.5° | 179.9° |
| C11 | C16 | C19 | C18 | 0.0° | 0.6° |
| C11 | C16 | N17 | H11 | 164.1° | 7.0° |
| C11 | C16 | C19 | H13 | 180.0° | 180.0° |
| N12 | N13 | C15 | H2 | 179.7° | 179.9° |
| N13 | N12 | C22 | H3 | 0.0° | 85.0° |
| N13 | N12 | C22 | H4 | 120.0° | 35.0° |
| N13 | N12 | C22 | H5 | 120.0° | 155.0° |
| C22 | N12 | N13 | C15 | 178.6° | 179.8° |
| N12 | C22 | H3 | H4 | 120.0° | 120.0° |
| N12 | C22 | H3 | H5 | 120.0° | 120.1° |
| N12 | C22 | H4 | H5 | 120.0° | 120.0° |
| N17 | C16 | C19 | C18 | 179.6° | 179.3° |
| N17 | C16 | C11 | H9 | 0.8° | 0.1° |
| N17 | C16 | C19 | H13 | 0.4° | 0.0° |
| C16 | C19 | C18 | H13 | 180.0° | 179.4° |
| C19 | C16 | C11 | H9 | 178.7° | 180.0° |
| C19 | C16 | N17 | H11 | 15.4° | 173.1° |
| C16 | C19 | C18 | H12 | 178.0° | 179.6° |
| C24 | C21 | C23 | C25 | 5.6° | 0.2° |
| C21 | C24 | C26 | H6 | 180.0° | 179.9° |
| C21 | C24 | C26 | C27 | 2.4° | 0.1° |
| C21 | C24 | C26 | H7 | 177.6° | 179.9° |
| C24 | C21 | C23 | H14 | 174.4° | 179.7° |
| C21 | C23 | C25 | H14 | 180.0° | 179.9° |
| C23 | C21 | C24 | C26 | 4.9° | 0.2° |
| C21 | C23 | C25 | C27 | 4.2° | 0.0° |
| C23 | C21 | C24 | H6 | 175.2° | 179.7° |
| C21 | C23 | C25 | H15 | 175.8° | 180.0° |
| C23 | C25 | C27 | H15 | 180.0° | 180.0° |
| C23 | C25 | C27 | C26 | 1.8° | 0.3° |
| C23 | C25 | C27 | H16 | 178.2° | 180.0° |
| C24 | C26 | C27 | C25 | 0.9° | 0.3° |
| C24 | C26 | C27 | H7 | 180.0° | 180.0° |
| C24 | C26 | C27 | H16 | 179.2° | 179.9° |
| C25 | C27 | C26 | H16 | 180.0° | 179.7° |
| C25 | C27 | C26 | H7 | 179.2° | 179.7° |
| C27 | C25 | C23 | H14 | 175.8° | 180.0° |
| C27 | C26 | C24 | H6 | 177.6° | 180.0° |
| C26 | C27 | C25 | H15 | 178.2° | 179.7° |
| C29 | C28 | C30 | H8 | 107.9° | 107.5° |
| C28 | C29 | C30 | H17 | 109.4° | 107.4° |
| C28 | C29 | C30 | H18 | 109.4° | 107.5° |
| C29 | C28 | N3 | H1 | 89.1° | 25.1° |
| C28 | C29 | H17 | H18 | 144.9° | 145.7° |
| C29 | C28 | C30 | H19 | 109.6° | 107.6° |
| C29 | C28 | C30 | H20 | 109.6° | 107.5° |
| C30 | C28 | N3 | H1 | 24.0° | 43.5° |
| C28 | C30 | H19 | H20 | 144.4° | 145.6° |
| C30 | C29 | H17 | H18 | 144.9° | 145.7° |
| C29 | C30 | H19 | H20 | 144.5° | 145.7° |
| H1 | N3 | C28 | H8 | 126.9° | 170.7° |
| H3 | C22 | H4 | H5 | 120.0° | 120.0° |
| H6 | C24 | C26 | H7 | 2.4° | 0.0° |
| H7 | C26 | C27 | H16 | 0.8° | 0.1° |
| H8 | C28 | C29 | H17 | 142.3° | 145.0° |
| H8 | C28 | C29 | H18 | 1.0° | 0.0° |
| H8 | C28 | C30 | H19 | 1.7° | 0.1° |
| H8 | C28 | C30 | H20 | 142.5° | 145.0° |
| H12 | C18 | C19 | H13 | 2.0° | 0.3° |
| H14 | C23 | C25 | H15 | 4.2° | 0.0° |
| H15 | C25 | C27 | H16 | 1.8° | 0.1° |
| H17 | C29 | C30 | H19 | 141.0° | 145.1° |
| H17 | C29 | C30 | H20 | 0.2° | 0.0° |
| H18 | C29 | C30 | H19 | 0.2° | 0.0° |
| H18 | C29 | C30 | H20 | 141.0° | 145.1° |
