J0O
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | doub | 1.22Å | 1.24Å | |
| C1 | N3 | sing | 1.35Å | 1.36Å | |
| C1 | C14 | sing | 1.47Å | 1.50Å | |
| N3 | C4 | sing | 1.40Å | 1.42Å | |
| C4 | C5 | doub | 1.39Å | 1.43Å | Aromatic |
| C4 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | C9 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.46Å | Aromatic |
| C8 | N12 | sing | 1.35Å | 1.41Å | Aromatic |
| C9 | S10 | sing | 1.76Å | 1.71Å | Aromatic |
| S10 | C11 | sing | 1.76Å | 1.77Å | Aromatic |
| C11 | N12 | doub | 1.29Å | 1.34Å | Aromatic |
| C11 | N13 | sing | 1.38Å | 1.39Å | |
| N13 | C26 | sing | 1.47Å | 1.46Å | |
| N13 | C30 | sing | 1.47Å | 1.46Å | |
| C14 | C15 | doub | 1.40Å | 1.43Å | Aromatic |
| C14 | N18 | sing | 1.36Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.46Å | Aromatic |
| C15 | C20 | sing | 1.48Å | 1.50Å | |
| C16 | N17 | doub | 1.31Å | 1.37Å | Aromatic |
| N17 | N18 | sing | 1.40Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.46Å | 1.46Å | |
| C20 | O21 | doub | 1.22Å | 1.26Å | |
| C20 | N22 | sing | 1.35Å | 1.40Å | |
| N22 | C23 | sing | 1.47Å | 1.50Å | |
| N22 | C25 | sing | 1.47Å | 1.50Å | |
| C23 | C24 | sing | 1.53Å | 1.56Å | |
| C24 | C25 | sing | 1.54Å | 1.57Å | |
| C26 | C27 | sing | 1.53Å | 1.55Å | |
| C27 | O28 | sing | 1.43Å | 1.42Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.09Å | 1.10Å | |
| C24 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C23 | H13 | sing | 1.09Å | 1.10Å | |
| C23 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C27 | H17 | sing | 1.09Å | 1.10Å | |
| C27 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å | |
| C30 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C1 | N3 | 123.3° | 120.0° |
| O2 | C1 | C14 | 122.2° | 120.0° |
| N3 | C1 | C14 | 114.4° | 120.0° |
| C1 | N3 | C4 | 126.4° | 120.0° |
| C1 | N3 | H1 | 116.8° | 120.0° |
| C1 | C14 | C15 | 131.1° | 126.5° |
| C1 | C14 | N18 | 121.4° | 126.5° |
| N3 | C4 | C5 | 122.0° | 119.8° |
| N3 | C4 | C7 | 118.1° | 119.8° |
| C4 | N3 | H1 | 116.8° | 120.0° |
| C5 | C4 | C7 | 119.9° | 120.5° |
| C4 | C5 | C6 | 123.7° | 119.9° |
| C4 | C5 | H2 | 118.1° | 120.1° |
| C4 | C7 | C8 | 115.8° | 120.4° |
| C4 | C7 | H4 | 122.1° | 119.8° |
| C5 | C6 | C9 | 117.7° | 120.3° |
| C6 | C5 | H2 | 118.1° | 120.0° |
| C5 | C6 | H3 | 121.2° | 119.9° |
| C6 | C9 | C8 | 119.4° | 120.5° |
| C6 | C9 | S10 | 129.4° | 131.1° |
| C9 | C6 | H3 | 121.1° | 119.8° |
| C7 | C8 | C9 | 123.4° | 118.5° |
| C7 | C8 | N12 | 122.9° | 128.7° |
| C8 | C7 | H4 | 122.1° | 119.9° |
| C9 | C8 | N12 | 113.7° | 112.9° |
| C8 | C9 | S10 | 111.1° | 108.4° |
| C8 | N12 | C11 | 109.6° | 117.9° |
| C9 | S10 | C11 | 89.2° | 90.5° |
| S10 | C11 | N12 | 116.4° | 110.4° |
| S10 | C11 | N13 | 119.0° | 124.8° |
| N12 | C11 | N13 | 124.6° | 124.9° |
| C11 | N13 | C26 | 116.1° | 111.0° |
| C11 | N13 | C30 | 115.4° | 111.0° |
| C26 | N13 | C30 | 116.9° | 110.8° |
| N13 | C26 | C27 | 108.0° | 109.3° |
| N13 | C26 | H7 | 109.8° | 109.5° |
| N13 | C26 | H8 | 109.8° | 109.6° |
| N13 | C30 | C29 | 111.3° | 109.2° |
| N13 | C30 | H21 | 109.0° | 109.5° |
| N13 | C30 | H22 | 109.0° | 109.5° |
| C15 | C14 | N18 | 107.4° | 106.9° |
| C14 | C15 | C16 | 103.4° | 107.2° |
| C14 | C15 | C20 | 131.1° | 126.4° |
| C14 | N18 | N17 | 110.9° | 108.2° |
| C14 | N18 | C19 | 125.0° | 125.9° |
| C16 | C15 | C20 | 125.5° | 126.5° |
| C15 | C16 | N17 | 110.6° | 108.6° |
| C15 | C16 | H9 | 124.7° | 125.7° |
| C15 | C20 | O21 | 123.9° | 120.0° |
| C15 | C20 | N22 | 119.3° | 119.9° |
| C16 | N17 | N18 | 107.6° | 109.1° |
| N17 | C16 | H9 | 124.7° | 125.7° |
| N17 | N18 | C19 | 124.1° | 125.9° |
| N18 | C19 | H10 | 109.5° | 109.5° |
| N18 | C19 | H11 | 109.5° | 109.4° |
| N18 | C19 | H12 | 109.5° | 109.5° |
| O21 | C20 | N22 | 116.7° | 120.0° |
| C20 | N22 | C23 | 123.2° | 136.0° |
| C20 | N22 | C25 | 126.5° | 136.1° |
| C23 | N22 | C25 | 94.2° | 87.9° |
| N22 | C23 | C24 | 88.5° | 88.0° |
| N22 | C23 | H13 | 114.5° | 113.5° |
| N22 | C23 | H14 | 114.4° | 113.5° |
| N22 | C25 | C24 | 88.0° | 87.9° |
| N22 | C25 | H15 | 114.5° | 113.5° |
| N22 | C25 | H16 | 114.6° | 113.5° |
| C23 | C24 | C25 | 89.0° | 83.4° |
| C23 | C24 | H5 | 114.3° | 114.2° |
| C23 | C24 | H6 | 114.3° | 114.4° |
| C24 | C23 | H13 | 114.4° | 113.5° |
| C24 | C23 | H14 | 114.4° | 113.5° |
| C25 | C24 | H5 | 114.3° | 114.2° |
| C25 | C24 | H6 | 114.3° | 114.2° |
| C24 | C25 | H15 | 114.6° | 113.4° |
| C24 | C25 | H16 | 114.6° | 113.4° |
| C26 | C27 | O28 | 109.1° | 109.3° |
| C27 | C26 | H7 | 109.8° | 109.5° |
| C27 | C26 | H8 | 109.9° | 109.5° |
| C26 | C27 | H17 | 109.6° | 109.5° |
| C26 | C27 | H18 | 109.6° | 109.5° |
| C27 | O28 | C29 | 113.8° | 113.7° |
| O28 | C27 | H17 | 109.6° | 109.5° |
| O28 | C27 | H18 | 109.6° | 109.5° |
| O28 | C29 | C30 | 113.4° | 109.3° |
| O28 | C29 | H19 | 108.5° | 109.5° |
| O28 | C29 | H20 | 108.5° | 109.5° |
| C30 | C29 | H19 | 108.5° | 109.5° |
| C30 | C29 | H20 | 108.5° | 109.5° |
| C29 | C30 | H21 | 109.0° | 109.5° |
| C29 | C30 | H22 | 109.0° | 109.5° |
| H5 | C24 | H6 | 109.5° | 113.3° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.4° |
| H10 | C19 | H12 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.4° | 109.5° |
| H13 | C23 | H14 | 109.5° | 112.8° |
| H15 | C25 | H16 | 109.5° | 112.8° |
| H17 | C27 | H18 | 109.4° | 109.6° |
| H19 | C29 | H20 | 109.4° | 109.5° |
| H21 | C30 | H22 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C1 | N3 | C14 | 176.5° | 180.0° |
| O2 | C1 | N3 | C4 | 0.4° | 4.2° |
| O2 | C1 | C14 | C15 | 156.4° | 50.8° |
| O2 | C1 | C14 | N18 | 26.8° | 129.3° |
| O2 | C1 | N3 | H1 | 179.7° | 175.6° |
| C1 | N3 | C4 | H1 | 180.0° | 179.7° |
| C1 | N3 | C4 | C5 | 159.3° | 35.6° |
| C1 | N3 | C4 | C7 | 21.7° | 144.2° |
| N3 | C1 | C14 | C15 | 27.0° | 129.2° |
| N3 | C1 | C14 | N18 | 149.7° | 50.7° |
| C14 | C1 | N3 | C4 | 176.9° | 175.8° |
| C1 | C14 | C15 | N18 | 177.1° | 179.9° |
| C1 | C14 | C15 | C16 | 177.2° | 179.9° |
| C1 | C14 | C15 | C20 | 0.5° | 0.2° |
| C1 | C14 | N18 | N17 | 176.4° | 179.8° |
| C1 | C14 | N18 | C19 | 3.3° | 0.1° |
| C14 | C1 | N3 | H1 | 3.1° | 4.4° |
| N3 | C4 | C5 | C7 | 179.0° | 179.8° |
| N3 | C4 | C5 | C6 | 179.2° | 180.0° |
| N3 | C4 | C7 | C8 | 179.9° | 180.0° |
| N3 | C4 | C5 | H2 | 0.8° | 0.0° |
| N3 | C4 | C7 | H4 | 0.1° | 0.0° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | C9 | 0.8° | 0.1° |
| C5 | C4 | C7 | C8 | 0.9° | 0.2° |
| C5 | C4 | N3 | H1 | 20.7° | 144.2° |
| C4 | C5 | C6 | H3 | 179.2° | 180.0° |
| C5 | C4 | C7 | H4 | 179.1° | 179.8° |
| C7 | C4 | C5 | C6 | 0.2° | 0.2° |
| C4 | C7 | C8 | H4 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 0.6° | 0.1° |
| C4 | C7 | C8 | N12 | 179.6° | 179.9° |
| C7 | C4 | N3 | H1 | 158.3° | 36.0° |
| C7 | C4 | C5 | H2 | 179.7° | 179.8° |
| C5 | C6 | C9 | H3 | 180.0° | 179.9° |
| C5 | C6 | C9 | C8 | 1.0° | 0.4° |
| C5 | C6 | C9 | S10 | 177.8° | 180.0° |
| C6 | C9 | C8 | C7 | 0.3° | 0.4° |
| C6 | C9 | C8 | S10 | 177.4° | 179.7° |
| C6 | C9 | C8 | N12 | 179.4° | 179.7° |
| C6 | C9 | S10 | C11 | 178.7° | 179.6° |
| C9 | C6 | C5 | H2 | 179.3° | 180.0° |
| C7 | C8 | C9 | N12 | 179.8° | 180.0° |
| C7 | C8 | C9 | S10 | 177.7° | 179.9° |
| C7 | C8 | N12 | C11 | 178.5° | 180.0° |
| C8 | C9 | S10 | C11 | 1.7° | 0.2° |
| C9 | C8 | N12 | C11 | 1.3° | 0.1° |
| C8 | C9 | C6 | H3 | 179.0° | 179.7° |
| C9 | C8 | C7 | H4 | 179.3° | 179.9° |
| N12 | C8 | C9 | S10 | 2.1° | 0.1° |
| C8 | N12 | C11 | S10 | 0.1° | 0.2° |
| C8 | N12 | C11 | N13 | 179.8° | 180.0° |
| N12 | C8 | C7 | H4 | 0.4° | 0.0° |
| C9 | S10 | C11 | N12 | 1.1° | 0.2° |
| C9 | S10 | C11 | N13 | 178.8° | 180.0° |
| S10 | C9 | C6 | H3 | 2.2° | 0.0° |
| S10 | C11 | N12 | N13 | 179.8° | 179.8° |
| S10 | C11 | N13 | C26 | 23.2° | 0.0° |
| S10 | C11 | N13 | C30 | 165.6° | 123.6° |
| N12 | C11 | N13 | C26 | 157.0° | 179.8° |
| N12 | C11 | N13 | C30 | 14.6° | 56.1° |
| C11 | N13 | C26 | C30 | 141.8° | 123.8° |
| C11 | N13 | C26 | C27 | 165.1° | 177.6° |
| C11 | N13 | C30 | C29 | 173.2° | 177.6° |
| C11 | N13 | C26 | H7 | 75.1° | 62.5° |
| C11 | N13 | C26 | H8 | 45.3° | 57.6° |
| C11 | N13 | C30 | H21 | 52.9° | 57.6° |
| C11 | N13 | C30 | H22 | 66.5° | 62.5° |
| N13 | C26 | C27 | H7 | 119.8° | 119.9° |
| N13 | C26 | C27 | H8 | 119.8° | 120.0° |
| N13 | C26 | C27 | O28 | 59.0° | 56.8° |
| C26 | N13 | C30 | C29 | 44.7° | 58.6° |
| N13 | C26 | H7 | H8 | 120.7° | 120.1° |
| N13 | C26 | C27 | H17 | 178.9° | 176.8° |
| N13 | C26 | C27 | H18 | 61.0° | 63.1° |
| C26 | N13 | C30 | H21 | 165.0° | 178.6° |
| C26 | N13 | C30 | H22 | 75.5° | 61.3° |
| C30 | N13 | C26 | C27 | 53.1° | 58.6° |
| N13 | C30 | C29 | O28 | 41.8° | 56.8° |
| N13 | C30 | C29 | H21 | 120.3° | 119.9° |
| N13 | C30 | C29 | H22 | 120.3° | 120.0° |
| C30 | N13 | C26 | H7 | 66.7° | 61.3° |
| C30 | N13 | C26 | H8 | 172.9° | 178.6° |
| N13 | C30 | C29 | H19 | 162.4° | 176.8° |
| N13 | C30 | C29 | H20 | 78.8° | 63.1° |
| N13 | C30 | H21 | H22 | 119.2° | 120.2° |
| C14 | C15 | C16 | C20 | 177.9° | 179.8° |
| C14 | C15 | C16 | N17 | 1.2° | 0.2° |
| C15 | C14 | N18 | N17 | 1.1° | 0.2° |
| C15 | C14 | N18 | C19 | 179.2° | 180.0° |
| C14 | C15 | C20 | O21 | 25.5° | 0.2° |
| C14 | C15 | C20 | N22 | 155.1° | 179.7° |
| C14 | C15 | C16 | H9 | 178.8° | 179.8° |
| N18 | C14 | C15 | C16 | 0.1° | 0.0° |
| N18 | C14 | C15 | C20 | 177.6° | 179.8° |
| C14 | N18 | N17 | C16 | 1.8° | 0.4° |
| C14 | N18 | N17 | C19 | 179.7° | 179.8° |
| C14 | N18 | C19 | H10 | 179.7° | 85.7° |
| C14 | N18 | C19 | H11 | 60.3° | 154.4° |
| C14 | N18 | C19 | H12 | 59.7° | 34.3° |
| C15 | C16 | N17 | H9 | 180.0° | 180.0° |
| C15 | C16 | N17 | N18 | 1.9° | 0.4° |
| C16 | C15 | C20 | O21 | 151.8° | 180.0° |
| C16 | C15 | C20 | N22 | 27.7° | 0.0° |
| C20 | C15 | C16 | N17 | 176.6° | 180.0° |
| C15 | C20 | O21 | N22 | 179.5° | 179.9° |
| C15 | C20 | N22 | C23 | 161.2° | 180.0° |
| C15 | C20 | N22 | C25 | 34.9° | 0.2° |
| C20 | C15 | C16 | H9 | 3.4° | 0.0° |
| C16 | N17 | N18 | C19 | 178.5° | 179.8° |
| N18 | N17 | C16 | H9 | 178.1° | 179.6° |
| N17 | N18 | C19 | H10 | 0.0° | 94.6° |
| N17 | N18 | C19 | H11 | 120.0° | 25.4° |
| N17 | N18 | C19 | H12 | 120.0° | 145.4° |
| N18 | C19 | H10 | H11 | 120.0° | 120.0° |
| N18 | C19 | H10 | H12 | 120.0° | 120.0° |
| N18 | C19 | H11 | H12 | 120.0° | 120.0° |
| O21 | C20 | N22 | C23 | 19.3° | 0.1° |
| O21 | C20 | N22 | C25 | 145.6° | 179.9° |
| C20 | N22 | C23 | C25 | 139.5° | 179.9° |
| C20 | N22 | C23 | C24 | 144.8° | 153.0° |
| C20 | N22 | C25 | C24 | 142.7° | 153.0° |
| C20 | N22 | C23 | H13 | 99.0° | 92.3° |
| C20 | N22 | C23 | H14 | 28.5° | 38.2° |
| C20 | N22 | C25 | H15 | 26.5° | 38.3° |
| C20 | N22 | C25 | H16 | 101.1° | 92.3° |
| N22 | C23 | C24 | H13 | 116.3° | 114.8° |
| N22 | C23 | C24 | H14 | 116.2° | 114.8° |
| C23 | N22 | C25 | C24 | 5.2° | 27.1° |
| N22 | C23 | C24 | H5 | 111.3° | 87.5° |
| N22 | C23 | C24 | H6 | 121.4° | 139.6° |
| N22 | C23 | H13 | H14 | 130.0° | 130.8° |
| C23 | N22 | C25 | H15 | 110.9° | 141.8° |
| C23 | N22 | C25 | H16 | 121.4° | 87.6° |
| N22 | C25 | C24 | H15 | 116.1° | 114.8° |
| N22 | C25 | C24 | H16 | 116.2° | 114.8° |
| N22 | C25 | C24 | H5 | 111.3° | 87.5° |
| N22 | C25 | C24 | H6 | 121.4° | 139.9° |
| C25 | N22 | C23 | H13 | 121.5° | 87.6° |
| C25 | N22 | C23 | H14 | 111.0° | 141.9° |
| N22 | C25 | H15 | H16 | 130.2° | 130.9° |
| C23 | C24 | C25 | H5 | 116.3° | 113.6° |
| C23 | C24 | C25 | H6 | 116.4° | 113.8° |
| C23 | C24 | H5 | H6 | 129.7° | 133.4° |
| C24 | C23 | H13 | H14 | 130.0° | 130.8° |
| C23 | C24 | C25 | H15 | 111.1° | 140.8° |
| C23 | C24 | C25 | H16 | 121.2° | 88.7° |
| C25 | C24 | H5 | H6 | 129.8° | 133.0° |
| C25 | C24 | C23 | H13 | 121.3° | 88.7° |
| C25 | C24 | C23 | H14 | 111.2° | 140.9° |
| C24 | C25 | H15 | H16 | 130.2° | 130.7° |
| C26 | C27 | O28 | H17 | 119.9° | 120.0° |
| C26 | C27 | O28 | H18 | 120.0° | 119.9° |
| C26 | C27 | O28 | C29 | 61.2° | 58.6° |
| C27 | C26 | H7 | H8 | 120.7° | 120.1° |
| C26 | C27 | H17 | H18 | 120.2° | 120.1° |
| C27 | O28 | C29 | C30 | 52.8° | 58.6° |
| O28 | C27 | C26 | H7 | 60.8° | 63.1° |
| O28 | C27 | C26 | H8 | 178.7° | 176.8° |
| O28 | C27 | H17 | H18 | 120.2° | 120.1° |
| C27 | O28 | C29 | H19 | 173.4° | 178.6° |
| C27 | O28 | C29 | H20 | 67.8° | 61.3° |
| O28 | C29 | C30 | H19 | 120.6° | 120.0° |
| O28 | C29 | C30 | H20 | 120.6° | 119.9° |
| C29 | O28 | C27 | H17 | 178.8° | 178.6° |
| C29 | O28 | C27 | H18 | 58.8° | 61.3° |
| O28 | C29 | H19 | H20 | 118.2° | 120.1° |
| O28 | C29 | C30 | H21 | 162.1° | 176.8° |
| O28 | C29 | C30 | H22 | 78.5° | 63.1° |
| C30 | C29 | H19 | H20 | 118.2° | 120.1° |
| C29 | C30 | H21 | H22 | 119.1° | 120.1° |
| H2 | C5 | C6 | H3 | 0.7° | 0.0° |
| H5 | C24 | C23 | H13 | 4.9° | 157.7° |
| H5 | C24 | C23 | H14 | 132.4° | 27.3° |
| H5 | C24 | C25 | H15 | 132.5° | 27.2° |
| H5 | C24 | C25 | H16 | 4.9° | 157.6° |
| H6 | C24 | C23 | H13 | 122.3° | 24.9° |
| H6 | C24 | C23 | H14 | 5.2° | 105.6° |
| H6 | C24 | C25 | H15 | 5.2° | 105.4° |
| H6 | C24 | C25 | H16 | 122.5° | 25.1° |
| H7 | C26 | C27 | H17 | 59.1° | 56.9° |
| H7 | C26 | C27 | H18 | 179.2° | 177.0° |
| H8 | C26 | C27 | H17 | 61.3° | 63.2° |
| H8 | C26 | C27 | H18 | 58.8° | 57.0° |
| H10 | C19 | H11 | H12 | 120.0° | 120.0° |
| H19 | C29 | C30 | H21 | 77.3° | 63.2° |
| H19 | C29 | C30 | H22 | 42.1° | 56.9° |
| H20 | C29 | C30 | H21 | 41.5° | 56.9° |
| H20 | C29 | C30 | H22 | 160.9° | 177.0° |
