JGI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.35Å | 1.36Å | |
| C1 | O3 | doub | 1.22Å | 1.22Å | |
| C1 | C5 | sing | 1.48Å | 1.50Å | |
| N2 | C30 | sing | 1.48Å | 1.49Å | |
| N2 | C29 | sing | 1.48Å | 1.47Å | |
| C4 | N7 | sing | 1.36Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C6 | sing | 1.47Å | 1.52Å | |
| C5 | C9 | sing | 1.41Å | 1.42Å | Aromatic |
| C6 | N11 | sing | 1.35Å | 1.36Å | |
| C6 | O14 | doub | 1.22Å | 1.22Å | |
| N7 | C19 | sing | 1.46Å | 1.47Å | |
| N7 | N8 | sing | 1.40Å | 1.42Å | Aromatic |
| N8 | C9 | doub | 1.31Å | 1.31Å | Aromatic |
| C10 | C13 | sing | 1.48Å | 1.50Å | |
| C10 | N12 | sing | 1.35Å | 1.36Å | |
| C10 | O17 | doub | 1.21Å | 1.22Å | |
| N11 | C15 | sing | 1.40Å | 1.42Å | |
| N12 | C18 | sing | 1.40Å | 1.41Å | |
| C13 | C16 | doub | 1.39Å | 1.41Å | Aromatic |
| C13 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C18 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.41Å | Aromatic |
| C23 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C24 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C29 | sing | 1.54Å | 1.55Å | |
| C28 | C30 | sing | 1.54Å | 1.54Å | |
| N12 | H1 | sing | 0.97Å | 1.00Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C22 | H4 | sing | 1.08Å | 1.08Å | |
| C24 | H5 | sing | 1.08Å | 1.08Å | |
| C26 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H10 | sing | 0.97Å | 1.00Å | |
| C16 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C25 | H16 | sing | 1.08Å | 1.08Å | |
| C27 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C30 | H20 | sing | 1.09Å | 1.10Å | |
| C30 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | O3 | 116.3° | 120.0° |
| N2 | C1 | C5 | 120.9° | 120.0° |
| C1 | N2 | C30 | 132.2° | 134.5° |
| C1 | N2 | C29 | 134.2° | 134.5° |
| O3 | C1 | C5 | 122.7° | 120.0° |
| C1 | C5 | C4 | 130.4° | 126.4° |
| C1 | C5 | C9 | 121.8° | 126.4° |
| C30 | N2 | C29 | 93.6° | 91.0° |
| N2 | C30 | C28 | 87.2° | 86.1° |
| N2 | C30 | H20 | 114.7° | 113.8° |
| N2 | C30 | H21 | 114.7° | 113.8° |
| N2 | C29 | C28 | 87.3° | 86.1° |
| N2 | C29 | H18 | 114.7° | 113.8° |
| N2 | C29 | H19 | 114.7° | 113.8° |
| N7 | C4 | C5 | 104.4° | 107.0° |
| N7 | C4 | C6 | 124.2° | 126.5° |
| C4 | N7 | C19 | 125.9° | 125.9° |
| C4 | N7 | N8 | 109.8° | 108.2° |
| C5 | C4 | C6 | 131.4° | 126.5° |
| C4 | C5 | C9 | 107.8° | 107.2° |
| C4 | C6 | N11 | 122.4° | 120.0° |
| C4 | C6 | O14 | 121.6° | 120.0° |
| C5 | C9 | N8 | 109.2° | 108.5° |
| C5 | C9 | H9 | 125.4° | 125.8° |
| N11 | C6 | O14 | 116.0° | 120.0° |
| C6 | N11 | C15 | 127.0° | 120.0° |
| C6 | N11 | H10 | 116.5° | 120.0° |
| C19 | N7 | N8 | 124.3° | 125.9° |
| N7 | C19 | H12 | 109.5° | 109.5° |
| N7 | C19 | H13 | 109.5° | 109.5° |
| N7 | C19 | H14 | 109.5° | 109.5° |
| N7 | N8 | C9 | 108.8° | 109.1° |
| N8 | C9 | H9 | 125.4° | 125.7° |
| C13 | C10 | N12 | 120.7° | 120.0° |
| C13 | C10 | O17 | 120.1° | 120.0° |
| C10 | C13 | C16 | 117.0° | 120.1° |
| C10 | C13 | C20 | 124.9° | 120.1° |
| N12 | C10 | O17 | 119.1° | 120.0° |
| C10 | N12 | C18 | 123.0° | 120.0° |
| C10 | N12 | H1 | 118.5° | 120.0° |
| N11 | C15 | C16 | 115.4° | 120.0° |
| N11 | C15 | C22 | 127.0° | 120.0° |
| C15 | N11 | H10 | 116.5° | 120.0° |
| N12 | C18 | C23 | 120.8° | 120.1° |
| N12 | C18 | C24 | 119.4° | 120.1° |
| C18 | N12 | H1 | 118.5° | 120.0° |
| C16 | C13 | C20 | 118.1° | 119.8° |
| C13 | C16 | C15 | 123.9° | 119.8° |
| C13 | C16 | H11 | 118.0° | 120.1° |
| C13 | C20 | C21 | 118.1° | 120.0° |
| C13 | C20 | H2 | 120.9° | 120.0° |
| C16 | C15 | C22 | 117.6° | 120.0° |
| C15 | C16 | H11 | 118.1° | 120.1° |
| C15 | C22 | C21 | 119.0° | 120.2° |
| C15 | C22 | H4 | 120.5° | 119.9° |
| C23 | C18 | C24 | 119.8° | 119.8° |
| C18 | C23 | C25 | 120.1° | 119.9° |
| C18 | C23 | H15 | 119.9° | 120.0° |
| C18 | C24 | C26 | 119.7° | 120.0° |
| C18 | C24 | H5 | 120.1° | 120.0° |
| C20 | C21 | C22 | 123.3° | 120.2° |
| C21 | C20 | H2 | 121.0° | 120.0° |
| C20 | C21 | H3 | 118.3° | 119.9° |
| C22 | C21 | H3 | 118.3° | 119.9° |
| C21 | C22 | H4 | 120.5° | 119.9° |
| C23 | C25 | C27 | 119.9° | 120.1° |
| C25 | C23 | H15 | 120.0° | 120.1° |
| C23 | C25 | H16 | 120.0° | 119.9° |
| C24 | C26 | C27 | 120.4° | 120.0° |
| C26 | C24 | H5 | 120.2° | 120.0° |
| C24 | C26 | H6 | 119.8° | 120.0° |
| C25 | C27 | C26 | 120.1° | 120.2° |
| C27 | C25 | H16 | 120.0° | 120.0° |
| C25 | C27 | H17 | 120.0° | 119.9° |
| C27 | C26 | H6 | 119.8° | 120.0° |
| C26 | C27 | H17 | 120.0° | 119.9° |
| C29 | C28 | C30 | 88.9° | 86.3° |
| C29 | C28 | H7 | 114.4° | 113.8° |
| C29 | C28 | H8 | 114.3° | 113.8° |
| C28 | C29 | H18 | 114.7° | 113.7° |
| C28 | C29 | H19 | 114.7° | 113.8° |
| C30 | C28 | H7 | 114.3° | 113.7° |
| C30 | C28 | H8 | 114.4° | 113.7° |
| C28 | C30 | H20 | 114.7° | 113.8° |
| C28 | C30 | H21 | 114.7° | 113.8° |
| H7 | C28 | H8 | 109.5° | 113.0° |
| H12 | C19 | H13 | 109.5° | 109.4° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.4° | 109.5° |
| H18 | C29 | H19 | 109.4° | 113.1° |
| H20 | C30 | H21 | 109.5° | 113.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | O3 | C5 | 178.8° | 180.0° |
| C1 | N2 | C30 | C29 | 178.2° | 179.9° |
| N2 | C1 | C5 | C4 | 142.9° | 180.0° |
| N2 | C1 | C5 | C9 | 36.3° | 0.0° |
| C1 | N2 | C29 | C28 | 164.8° | 155.4° |
| C1 | N2 | C30 | C28 | 164.7° | 155.4° |
| C1 | N2 | C29 | H18 | 48.8° | 41.2° |
| C1 | N2 | C29 | H19 | 79.2° | 90.3° |
| C1 | N2 | C30 | H20 | 79.3° | 90.3° |
| C1 | N2 | C30 | H21 | 48.7° | 41.1° |
| O3 | C1 | N2 | C30 | 1.5° | 0.1° |
| O3 | C1 | N2 | C29 | 179.1° | 180.0° |
| O3 | C1 | C5 | C4 | 38.3° | 0.0° |
| O3 | C1 | C5 | C9 | 142.4° | 180.0° |
| C5 | C1 | N2 | C30 | 179.6° | 180.0° |
| C5 | C1 | N2 | C29 | 2.0° | 0.1° |
| C1 | C5 | C4 | N7 | 178.9° | 180.0° |
| C1 | C5 | C4 | C9 | 179.3° | 180.0° |
| C1 | C5 | C4 | C6 | 2.4° | 0.2° |
| C1 | C5 | C9 | N8 | 178.8° | 180.0° |
| C1 | C5 | C9 | H9 | 1.2° | 0.1° |
| C30 | N2 | C29 | C28 | 13.4° | 24.7° |
| N2 | C30 | C28 | H20 | 116.0° | 114.3° |
| N2 | C30 | C28 | H21 | 116.0° | 114.3° |
| N2 | C30 | C28 | H7 | 103.5° | 138.0° |
| N2 | C30 | C28 | H8 | 129.2° | 90.8° |
| C30 | N2 | C29 | H18 | 129.4° | 138.9° |
| C30 | N2 | C29 | H19 | 102.6° | 89.6° |
| N2 | C30 | H20 | H21 | 130.6° | 131.7° |
| N2 | C29 | C28 | H18 | 116.0° | 114.3° |
| N2 | C29 | C28 | H19 | 116.0° | 114.3° |
| N2 | C29 | C28 | H7 | 103.3° | 138.0° |
| N2 | C29 | C28 | H8 | 129.4° | 90.7° |
| N2 | C29 | H18 | H19 | 130.6° | 131.8° |
| C29 | N2 | C30 | H20 | 102.4° | 89.6° |
| C29 | N2 | C30 | H21 | 129.5° | 139.0° |
| N7 | C4 | C5 | C6 | 176.5° | 179.8° |
| N7 | C4 | C5 | C9 | 1.8° | 0.0° |
| N7 | C4 | C6 | N11 | 153.7° | 34.6° |
| N7 | C4 | C6 | O14 | 23.3° | 145.4° |
| C4 | N7 | C19 | N8 | 178.8° | 180.0° |
| C4 | N7 | N8 | C9 | 0.1° | 0.1° |
| C4 | N7 | C19 | H12 | 178.8° | 96.0° |
| C4 | N7 | C19 | H13 | 58.8° | 144.0° |
| C4 | N7 | C19 | H14 | 61.2° | 24.0° |
| C5 | C4 | C6 | N11 | 22.2° | 145.1° |
| C5 | C4 | C6 | O14 | 160.8° | 34.8° |
| C5 | C4 | N7 | C19 | 179.9° | 179.9° |
| C5 | C4 | N7 | N8 | 1.2° | 0.0° |
| C4 | C5 | C9 | N8 | 1.8° | 0.0° |
| C4 | C5 | C9 | H9 | 178.2° | 179.9° |
| C6 | C4 | C5 | C9 | 178.3° | 179.8° |
| C4 | C6 | N11 | O14 | 177.1° | 180.0° |
| C6 | C4 | N7 | C19 | 3.0° | 0.2° |
| C6 | C4 | N7 | N8 | 178.0° | 179.8° |
| C4 | C6 | N11 | C15 | 175.4° | 173.5° |
| C4 | C6 | N11 | H10 | 4.6° | 6.6° |
| C5 | C9 | N8 | N7 | 1.1° | 0.0° |
| C5 | C9 | N8 | H9 | 180.0° | 179.9° |
| C6 | N11 | C15 | H10 | 180.0° | 179.9° |
| C6 | N11 | C15 | C16 | 144.1° | 146.3° |
| C6 | N11 | C15 | C22 | 34.8° | 33.2° |
| O14 | C6 | N11 | C15 | 1.8° | 6.5° |
| O14 | C6 | N11 | H10 | 178.2° | 173.5° |
| C19 | N7 | N8 | C9 | 179.1° | 179.9° |
| N7 | C19 | H12 | H13 | 120.0° | 120.0° |
| N7 | C19 | H12 | H14 | 120.0° | 120.0° |
| N7 | C19 | H13 | H14 | 120.0° | 120.1° |
| N7 | N8 | C9 | H9 | 178.9° | 179.9° |
| N8 | N7 | C19 | H12 | 0.0° | 84.0° |
| N8 | N7 | C19 | H13 | 120.0° | 36.0° |
| N8 | N7 | C19 | H14 | 120.0° | 156.0° |
| C13 | C10 | N12 | O17 | 176.9° | 180.0° |
| C13 | C10 | N12 | C18 | 178.3° | 176.5° |
| C10 | C13 | C16 | C20 | 178.6° | 179.7° |
| C10 | C13 | C16 | C15 | 179.4° | 179.7° |
| C10 | C13 | C20 | C21 | 179.1° | 180.0° |
| C13 | C10 | N12 | H1 | 1.7° | 3.5° |
| C10 | C13 | C20 | H2 | 0.9° | 0.0° |
| C10 | C13 | C16 | H11 | 0.6° | 0.0° |
| C10 | N12 | C18 | H1 | 180.0° | 180.0° |
| N12 | C10 | C13 | C16 | 126.7° | 180.0° |
| N12 | C10 | C13 | C20 | 51.8° | 0.3° |
| C10 | N12 | C18 | C23 | 24.3° | 146.7° |
| C10 | N12 | C18 | C24 | 156.9° | 33.2° |
| O17 | C10 | N12 | C18 | 1.4° | 3.5° |
| O17 | C10 | C13 | C16 | 50.2° | 0.0° |
| O17 | C10 | C13 | C20 | 131.3° | 179.7° |
| O17 | C10 | N12 | H1 | 178.6° | 176.5° |
| N11 | C15 | C16 | C13 | 179.9° | 180.0° |
| N11 | C15 | C16 | C22 | 179.1° | 179.5° |
| N11 | C15 | C22 | C21 | 179.6° | 179.7° |
| N11 | C15 | C22 | H4 | 0.4° | 0.4° |
| N11 | C15 | C16 | H11 | 0.1° | 0.2° |
| N12 | C18 | C23 | C24 | 178.8° | 179.9° |
| N12 | C18 | C23 | C25 | 179.9° | 180.0° |
| N12 | C18 | C24 | C26 | 180.0° | 180.0° |
| N12 | C18 | C24 | H5 | 0.1° | 0.3° |
| N12 | C18 | C23 | H15 | 0.1° | 0.0° |
| C13 | C16 | C15 | H11 | 180.0° | 179.7° |
| C13 | C16 | C15 | C22 | 0.8° | 0.5° |
| C16 | C13 | C20 | C21 | 0.7° | 0.3° |
| C16 | C13 | C20 | H2 | 179.3° | 179.7° |
| C20 | C13 | C16 | C15 | 0.8° | 0.6° |
| C13 | C20 | C21 | H2 | 180.0° | 179.9° |
| C13 | C20 | C21 | C22 | 0.6° | 0.0° |
| C13 | C20 | C21 | H3 | 179.4° | 179.9° |
| C20 | C13 | C16 | H11 | 179.2° | 179.7° |
| C16 | C15 | C22 | C21 | 0.7° | 0.2° |
| C16 | C15 | C22 | H4 | 179.3° | 179.9° |
| C16 | C15 | N11 | H10 | 35.9° | 33.6° |
| C15 | C22 | C21 | C20 | 0.6° | 0.1° |
| C15 | C22 | C21 | H4 | 180.0° | 179.8° |
| C15 | C22 | C21 | H3 | 179.4° | 180.0° |
| C22 | C15 | N11 | H10 | 145.2° | 146.9° |
| C22 | C15 | C16 | H11 | 179.2° | 179.7° |
| C18 | C23 | C25 | H15 | 180.0° | 180.0° |
| C23 | C18 | C24 | C26 | 1.1° | 0.1° |
| C18 | C23 | C25 | C27 | 0.5° | 0.3° |
| C23 | C18 | N12 | H1 | 155.7° | 33.3° |
| C23 | C18 | C24 | H5 | 178.9° | 179.7° |
| C18 | C23 | C25 | H16 | 179.5° | 179.9° |
| C24 | C18 | C23 | C25 | 1.1° | 0.1° |
| C18 | C24 | C26 | H5 | 180.0° | 179.6° |
| C18 | C24 | C26 | C27 | 0.6° | 0.3° |
| C24 | C18 | N12 | H1 | 23.1° | 146.8° |
| C18 | C24 | C26 | H6 | 179.4° | 179.7° |
| C24 | C18 | C23 | H15 | 178.9° | 180.0° |
| C20 | C21 | C22 | H3 | 180.0° | 179.9° |
| C20 | C21 | C22 | H4 | 179.3° | 179.8° |
| C22 | C21 | C20 | H2 | 179.4° | 179.9° |
| C23 | C25 | C27 | H16 | 180.0° | 179.8° |
| C23 | C25 | C27 | C26 | 0.1° | 0.5° |
| C23 | C25 | C27 | H17 | 179.9° | 180.0° |
| C24 | C26 | C27 | C25 | 0.0° | 0.6° |
| C24 | C26 | C27 | H6 | 180.0° | 180.0° |
| C24 | C26 | C27 | H17 | 180.0° | 179.9° |
| C25 | C27 | C26 | H17 | 180.0° | 179.5° |
| C25 | C27 | C26 | H6 | 180.0° | 179.5° |
| C27 | C25 | C23 | H15 | 179.5° | 179.8° |
| C27 | C26 | C24 | H5 | 179.5° | 180.0° |
| C26 | C27 | C25 | H16 | 179.9° | 179.7° |
| C29 | C28 | C30 | H7 | 116.4° | 114.4° |
| C29 | C28 | C30 | H8 | 116.3° | 114.4° |
| C29 | C28 | H7 | H8 | 129.8° | 131.7° |
| C28 | C29 | H18 | H19 | 130.5° | 131.7° |
| C29 | C28 | C30 | H20 | 103.2° | 90.7° |
| C29 | C28 | C30 | H21 | 128.8° | 137.9° |
| C30 | C28 | H7 | H8 | 129.8° | 131.5° |
| C30 | C28 | C29 | H18 | 129.0° | 137.9° |
| C30 | C28 | C29 | H19 | 103.0° | 90.7° |
| C28 | C30 | H20 | H21 | 130.6° | 131.8° |
| H2 | C20 | C21 | H3 | 0.6° | 0.0° |
| H3 | C21 | C22 | H4 | 0.7° | 0.1° |
| H5 | C24 | C26 | H6 | 0.5° | 0.1° |
| H6 | C26 | C27 | H17 | 0.0° | 0.0° |
| H7 | C28 | C29 | H18 | 12.7° | 107.7° |
| H7 | C28 | C29 | H19 | 140.6° | 23.6° |
| H7 | C28 | C30 | H20 | 140.5° | 23.7° |
| H7 | C28 | C30 | H21 | 12.5° | 107.7° |
| H8 | C28 | C29 | H18 | 114.6° | 23.6° |
| H8 | C28 | C29 | H19 | 13.3° | 155.0° |
| H8 | C28 | C30 | H20 | 13.2° | 154.9° |
| H8 | C28 | C30 | H21 | 114.9° | 23.5° |
| H12 | C19 | H13 | H14 | 120.0° | 120.0° |
| H15 | C23 | C25 | H16 | 0.5° | 0.0° |
| H16 | C25 | C27 | H17 | 0.1° | 0.2° |
