OOD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N31 | N32 | sing | 1.28Å | 1.28Å | Aromatic |
| N31 | C30 | doub | 1.31Å | 1.31Å | Aromatic |
| N32 | N33 | doub | 1.29Å | 1.29Å | Aromatic |
| C30 | N29 | sing | 1.35Å | 1.35Å | Aromatic |
| N33 | N29 | sing | 1.41Å | 1.41Å | Aromatic |
| N29 | C26 | sing | 1.40Å | 1.41Å | |
| C26 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C27 | sing | 1.39Å | 1.40Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C27 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | C23 | doub | 1.40Å | 1.41Å | Aromatic |
| C28 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | C2 | sing | 1.48Å | 1.49Å | |
| C2 | O1 | doub | 1.21Å | 1.21Å | |
| C2 | O3 | sing | 1.35Å | 1.36Å | |
| O3 | C4 | sing | 1.45Å | 1.46Å | |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| O6 | C5 | doub | 1.21Å | 1.22Å | |
| C5 | N7 | sing | 1.35Å | 1.36Å | |
| N7 | C8 | sing | 1.39Å | 1.40Å | |
| C9 | C8 | doub | 1.36Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.40Å | 1.40Å | Aromatic |
| C8 | N12 | sing | 1.36Å | 1.37Å | Aromatic |
| C22 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C10 | C19 | sing | 1.51Å | 1.51Å | |
| C10 | N11 | doub | 1.31Å | 1.31Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| N12 | N11 | sing | 1.40Å | 1.40Å | Aromatic |
| N12 | C13 | sing | 1.40Å | 1.41Å | |
| C18 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.09Å | 1.10Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.08Å | 1.08Å | |
| C27 | H11 | sing | 1.08Å | 1.08Å | |
| C30 | H12 | sing | 1.08Å | 1.08Å | |
| N7 | H13 | sing | 0.97Å | 1.00Å | |
| C9 | H14 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.08Å | 1.08Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C22 | H19 | sing | 1.09Å | 1.10Å | |
| C22 | H20 | sing | 1.09Å | 1.10Å | |
| C22 | H21 | sing | 1.09Å | 1.10Å | |
| C25 | H22 | sing | 1.08Å | 1.08Å | |
| C28 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N32 | N31 | C30 | 110.6° | 110.7° |
| N31 | N32 | N33 | 110.0° | 110.2° |
| N31 | C30 | N29 | 107.7° | 107.2° |
| N31 | C30 | H12 | 126.2° | 126.4° |
| N32 | N33 | N29 | 107.2° | 106.7° |
| C30 | N29 | N33 | 104.5° | 105.2° |
| C30 | N29 | C26 | 127.9° | 127.4° |
| N29 | C30 | H12 | 126.2° | 126.4° |
| N33 | N29 | C26 | 127.5° | 127.4° |
| N29 | C26 | C25 | 121.4° | 119.9° |
| N29 | C26 | C27 | 119.4° | 119.9° |
| C25 | C26 | C27 | 119.2° | 120.2° |
| C26 | C25 | C24 | 120.5° | 120.0° |
| C26 | C25 | H22 | 119.8° | 120.0° |
| C26 | C27 | C28 | 120.7° | 120.0° |
| C26 | C27 | H11 | 119.6° | 120.0° |
| C25 | C24 | C23 | 120.4° | 119.9° |
| C25 | C24 | H10 | 119.8° | 120.0° |
| C24 | C25 | H22 | 119.8° | 120.0° |
| C27 | C28 | C23 | 120.4° | 119.9° |
| C28 | C27 | H11 | 119.7° | 120.0° |
| C27 | C28 | H23 | 119.8° | 120.0° |
| C24 | C23 | C28 | 118.9° | 119.9° |
| C24 | C23 | C2 | 120.8° | 120.1° |
| C23 | C24 | H10 | 119.8° | 120.1° |
| C28 | C23 | C2 | 120.3° | 120.0° |
| C23 | C28 | H23 | 119.8° | 120.1° |
| C23 | C2 | O1 | 119.3° | 120.0° |
| C23 | C2 | O3 | 120.4° | 120.0° |
| O1 | C2 | O3 | 120.3° | 120.0° |
| C2 | O3 | C4 | 120.4° | 117.0° |
| O3 | C4 | C5 | 111.6° | 109.4° |
| O3 | C4 | H1 | 108.9° | 109.5° |
| O3 | C4 | H2 | 108.9° | 109.5° |
| C4 | C5 | O6 | 119.6° | 120.0° |
| C4 | C5 | N7 | 117.2° | 120.0° |
| C5 | C4 | H1 | 108.9° | 109.5° |
| C5 | C4 | H2 | 108.9° | 109.5° |
| O6 | C5 | N7 | 123.1° | 120.0° |
| C5 | N7 | C8 | 125.4° | 120.0° |
| C5 | N7 | H13 | 117.3° | 120.0° |
| N7 | C8 | C9 | 127.4° | 126.3° |
| N7 | C8 | N12 | 125.5° | 126.2° |
| C8 | N7 | H13 | 117.3° | 120.1° |
| C8 | C9 | C10 | 108.4° | 107.9° |
| C9 | C8 | N12 | 107.1° | 107.4° |
| C8 | C9 | H14 | 125.8° | 126.0° |
| C9 | C10 | C19 | 125.8° | 125.7° |
| C9 | C10 | N11 | 107.9° | 108.5° |
| C10 | C9 | H14 | 125.8° | 126.1° |
| C8 | N12 | N11 | 107.4° | 107.7° |
| C8 | N12 | C13 | 128.1° | 126.1° |
| C22 | C19 | C20 | 108.7° | 109.5° |
| C22 | C19 | C10 | 109.7° | 109.5° |
| C22 | C19 | C21 | 109.7° | 109.5° |
| C19 | C22 | H19 | 109.5° | 109.5° |
| C19 | C22 | H20 | 109.5° | 109.5° |
| C19 | C22 | H21 | 109.5° | 109.5° |
| C20 | C19 | C10 | 109.5° | 109.5° |
| C20 | C19 | C21 | 109.2° | 109.5° |
| C19 | C20 | H16 | 109.5° | 109.4° |
| C19 | C20 | H17 | 109.5° | 109.4° |
| C19 | C20 | H18 | 109.5° | 109.5° |
| C19 | C10 | N11 | 126.2° | 125.8° |
| C10 | C19 | C21 | 110.1° | 109.4° |
| C10 | N11 | N12 | 109.1° | 108.5° |
| C19 | C21 | H7 | 109.5° | 109.5° |
| C19 | C21 | H8 | 109.4° | 109.5° |
| C19 | C21 | H9 | 109.5° | 109.4° |
| N11 | N12 | C13 | 124.5° | 126.1° |
| N12 | C13 | C18 | 122.0° | 120.1° |
| N12 | C13 | C14 | 119.0° | 120.1° |
| C13 | C18 | C17 | 120.4° | 119.9° |
| C18 | C13 | C14 | 118.9° | 119.9° |
| C13 | C18 | H6 | 119.8° | 120.0° |
| C18 | C17 | C16 | 120.3° | 120.1° |
| C18 | C17 | H5 | 119.9° | 120.0° |
| C17 | C18 | H6 | 119.8° | 120.0° |
| C13 | C14 | C15 | 120.5° | 120.0° |
| C13 | C14 | H15 | 119.7° | 120.1° |
| C17 | C16 | C15 | 119.7° | 120.1° |
| C17 | C16 | H4 | 120.2° | 119.9° |
| C16 | C17 | H5 | 119.8° | 119.9° |
| C14 | C15 | C16 | 120.2° | 120.1° |
| C14 | C15 | H3 | 119.9° | 120.0° |
| C15 | C14 | H15 | 119.8° | 120.0° |
| C16 | C15 | H3 | 119.9° | 119.9° |
| C15 | C16 | H4 | 120.2° | 120.0° |
| H1 | C4 | H2 | 109.5° | 109.5° |
| H7 | C21 | H8 | 109.4° | 109.5° |
| H7 | C21 | H9 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 109.4° |
| H16 | C20 | H17 | 109.4° | 109.5° |
| H16 | C20 | H18 | 109.5° | 109.5° |
| H17 | C20 | H18 | 109.4° | 109.5° |
| H19 | C22 | H20 | 109.5° | 109.4° |
| H19 | C22 | H21 | 109.4° | 109.5° |
| H20 | C22 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N32 | N31 | C30 | N29 | 0.3° | 0.0° |
| N31 | N32 | N33 | N29 | 0.2° | 0.4° |
| N32 | N31 | C30 | H12 | 179.7° | 179.8° |
| C30 | N31 | N32 | N33 | 0.0° | 0.3° |
| N31 | C30 | N29 | H12 | 180.0° | 179.8° |
| N31 | C30 | N29 | N33 | 0.4° | 0.2° |
| N31 | C30 | N29 | C26 | 179.1° | 179.8° |
| N32 | N33 | N29 | C30 | 0.4° | 0.4° |
| N32 | N33 | N29 | C26 | 179.1° | 179.6° |
| C30 | N29 | N33 | C26 | 178.7° | 180.0° |
| C30 | N29 | C26 | C25 | 28.1° | 180.0° |
| C30 | N29 | C26 | C27 | 151.1° | 0.0° |
| N33 | N29 | C26 | C25 | 153.5° | 0.0° |
| N33 | N29 | C26 | C27 | 27.3° | 180.0° |
| N33 | N29 | C30 | H12 | 179.6° | 180.0° |
| N29 | C26 | C25 | C27 | 179.2° | 180.0° |
| N29 | C26 | C25 | C24 | 179.4° | 180.0° |
| N29 | C26 | C27 | C28 | 179.6° | 179.7° |
| N29 | C26 | C27 | H11 | 0.5° | 0.2° |
| C26 | N29 | C30 | H12 | 1.0° | 0.0° |
| N29 | C26 | C25 | H22 | 0.5° | 0.1° |
| C26 | C25 | C24 | H22 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.4° | 0.3° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | H10 | 179.9° | 180.0° |
| C25 | C26 | C27 | H11 | 179.7° | 179.8° |
| C27 | C26 | C25 | C24 | 0.3° | 0.0° |
| C26 | C27 | C28 | H11 | 180.0° | 179.5° |
| C26 | C27 | C28 | C23 | 0.3° | 0.5° |
| C27 | C26 | C25 | H22 | 179.7° | 179.9° |
| C26 | C27 | C28 | H23 | 179.7° | 180.0° |
| C25 | C24 | C23 | H10 | 180.0° | 179.9° |
| C25 | C24 | C23 | C28 | 0.0° | 0.2° |
| C25 | C24 | C23 | C2 | 179.8° | 180.0° |
| C27 | C28 | C23 | C24 | 0.1° | 0.5° |
| C27 | C28 | C23 | H23 | 180.0° | 179.5° |
| C27 | C28 | C23 | C2 | 179.7° | 179.8° |
| C24 | C23 | C28 | C2 | 179.8° | 179.8° |
| C24 | C23 | C2 | O1 | 25.3° | 0.0° |
| C24 | C23 | C2 | O3 | 154.3° | 179.7° |
| C23 | C24 | C25 | H22 | 179.9° | 180.0° |
| C24 | C23 | C28 | H23 | 179.9° | 179.9° |
| C28 | C23 | C2 | O1 | 154.9° | 179.7° |
| C28 | C23 | C2 | O3 | 25.5° | 0.5° |
| C28 | C23 | C24 | H10 | 180.0° | 179.7° |
| C23 | C28 | C27 | H11 | 179.7° | 180.0° |
| C23 | C2 | O1 | O3 | 179.6° | 179.7° |
| C23 | C2 | O3 | C4 | 177.1° | 179.8° |
| C2 | C23 | C24 | H10 | 0.2° | 0.0° |
| C2 | C23 | C28 | H23 | 0.3° | 0.3° |
| O1 | C2 | O3 | C4 | 2.5° | 0.0° |
| C2 | O3 | C4 | C5 | 161.2° | 180.0° |
| C2 | O3 | C4 | H1 | 78.5° | 60.0° |
| C2 | O3 | C4 | H2 | 40.9° | 60.0° |
| O3 | C4 | C5 | H1 | 120.3° | 120.0° |
| O3 | C4 | C5 | H2 | 120.3° | 120.0° |
| O3 | C4 | C5 | O6 | 22.6° | 0.0° |
| O3 | C4 | C5 | N7 | 158.6° | 180.0° |
| O3 | C4 | H1 | H2 | 119.0° | 120.0° |
| C4 | C5 | O6 | N7 | 178.7° | 180.0° |
| C4 | C5 | N7 | C8 | 179.6° | 180.0° |
| C5 | C4 | H1 | H2 | 119.0° | 120.0° |
| C4 | C5 | N7 | H13 | 0.4° | 0.0° |
| O6 | C5 | N7 | C8 | 0.9° | 0.0° |
| O6 | C5 | C4 | H1 | 142.9° | 120.0° |
| O6 | C5 | C4 | H2 | 97.7° | 120.0° |
| O6 | C5 | N7 | H13 | 179.1° | 180.0° |
| C5 | N7 | C8 | H13 | 180.0° | 180.0° |
| C5 | N7 | C8 | C9 | 40.3° | 0.4° |
| C5 | N7 | C8 | N12 | 140.9° | 180.0° |
| N7 | C5 | C4 | H1 | 38.3° | 60.0° |
| N7 | C5 | C4 | H2 | 81.1° | 60.0° |
| N7 | C8 | C9 | N12 | 179.0° | 179.7° |
| N7 | C8 | C9 | C10 | 179.5° | 179.7° |
| N7 | C8 | N12 | N11 | 179.5° | 179.7° |
| N7 | C8 | N12 | C13 | 0.1° | 0.0° |
| N7 | C8 | C9 | H14 | 0.5° | 0.3° |
| C8 | C9 | C10 | H14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C19 | 179.9° | 180.0° |
| C8 | C9 | C10 | N11 | 0.3° | 0.0° |
| C9 | C8 | N12 | N11 | 0.4° | 0.0° |
| C9 | C8 | N12 | C13 | 179.1° | 179.7° |
| C9 | C8 | N7 | H13 | 139.7° | 179.7° |
| C10 | C9 | C8 | N12 | 0.5° | 0.0° |
| C9 | C10 | C19 | C22 | 62.0° | 165.0° |
| C9 | C10 | C19 | C20 | 57.2° | 45.0° |
| C9 | C10 | C19 | N11 | 179.8° | 180.0° |
| C9 | C10 | C19 | C21 | 177.2° | 75.0° |
| C9 | C10 | N11 | N12 | 0.0° | 0.0° |
| C8 | N12 | N11 | C10 | 0.3° | 0.0° |
| C8 | N12 | N11 | C13 | 179.6° | 179.8° |
| C8 | N12 | C13 | C18 | 44.8° | 145.0° |
| C8 | N12 | C13 | C14 | 135.4° | 34.8° |
| N12 | C8 | N7 | H13 | 39.2° | 0.0° |
| N12 | C8 | C9 | H14 | 179.5° | 180.0° |
| C22 | C19 | C20 | C10 | 119.9° | 120.0° |
| C22 | C19 | C20 | C21 | 119.6° | 120.0° |
| C22 | C19 | C10 | C21 | 120.8° | 120.0° |
| C22 | C19 | C10 | N11 | 118.2° | 15.0° |
| C22 | C19 | C21 | H7 | 180.0° | 60.0° |
| C22 | C19 | C21 | H8 | 60.0° | 60.0° |
| C22 | C19 | C21 | H9 | 60.0° | 180.0° |
| C22 | C19 | C20 | H16 | 180.0° | 60.0° |
| C22 | C19 | C20 | H17 | 60.0° | 60.0° |
| C22 | C19 | C20 | H18 | 60.0° | 180.0° |
| C19 | C22 | H19 | H20 | 120.0° | 120.0° |
| C19 | C22 | H19 | H21 | 120.0° | 120.1° |
| C19 | C22 | H20 | H21 | 120.0° | 120.1° |
| C20 | C19 | C10 | C21 | 120.0° | 120.0° |
| C20 | C19 | C10 | N11 | 122.6° | 135.0° |
| C20 | C19 | C21 | H7 | 61.1° | 180.0° |
| C20 | C19 | C21 | H8 | 178.9° | 60.0° |
| C20 | C19 | C21 | H9 | 58.9° | 59.9° |
| C19 | C20 | H16 | H17 | 120.0° | 119.9° |
| C19 | C20 | H16 | H18 | 120.0° | 120.0° |
| C19 | C20 | H17 | H18 | 120.0° | 120.0° |
| C20 | C19 | C22 | H19 | 180.0° | 179.9° |
| C20 | C19 | C22 | H20 | 60.0° | 60.1° |
| C20 | C19 | C22 | H21 | 60.0° | 60.0° |
| C19 | C10 | N11 | N12 | 179.9° | 180.0° |
| C10 | C19 | C21 | H7 | 59.1° | 60.0° |
| C10 | C19 | C21 | H8 | 60.8° | 180.0° |
| C10 | C19 | C21 | H9 | 179.2° | 60.0° |
| C19 | C10 | C9 | H14 | 0.1° | 0.0° |
| C10 | C19 | C20 | H16 | 60.2° | 180.0° |
| C10 | C19 | C20 | H17 | 179.8° | 60.0° |
| C10 | C19 | C20 | H18 | 59.9° | 60.0° |
| C10 | C19 | C22 | H19 | 60.3° | 60.0° |
| C10 | C19 | C22 | H20 | 59.7° | 59.9° |
| C10 | C19 | C22 | H21 | 179.7° | 180.0° |
| N11 | C10 | C19 | C21 | 2.6° | 105.0° |
| C10 | N11 | N12 | C13 | 179.3° | 179.8° |
| N11 | C10 | C9 | H14 | 179.7° | 180.0° |
| C19 | C21 | H7 | H8 | 120.0° | 120.0° |
| C19 | C21 | H7 | H9 | 120.0° | 120.0° |
| C19 | C21 | H8 | H9 | 120.0° | 119.9° |
| C21 | C19 | C20 | H16 | 60.4° | 60.1° |
| C21 | C19 | C20 | H17 | 59.6° | 180.0° |
| C21 | C19 | C20 | H18 | 179.5° | 60.0° |
| C21 | C19 | C22 | H19 | 60.7° | 60.0° |
| C21 | C19 | C22 | H20 | 179.2° | 179.9° |
| C21 | C19 | C22 | H21 | 59.2° | 60.0° |
| N11 | N12 | C13 | C18 | 135.7° | 35.3° |
| N11 | N12 | C13 | C14 | 44.1° | 144.9° |
| N12 | C13 | C18 | C14 | 179.8° | 179.8° |
| N12 | C13 | C18 | C17 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 179.8° | 179.8° |
| N12 | C13 | C18 | H6 | 0.1° | 0.3° |
| N12 | C13 | C14 | H15 | 0.2° | 0.2° |
| C13 | C18 | C17 | H6 | 180.0° | 179.7° |
| C13 | C18 | C17 | C16 | 0.3° | 0.1° |
| C18 | C13 | C14 | C15 | 0.0° | 0.4° |
| C13 | C18 | C17 | H5 | 179.6° | 180.0° |
| C18 | C13 | C14 | H15 | 180.0° | 180.0° |
| C17 | C18 | C13 | C14 | 0.1° | 0.2° |
| C18 | C17 | C16 | H5 | 180.0° | 179.9° |
| C18 | C17 | C16 | C15 | 0.4° | 0.1° |
| C18 | C17 | C16 | H4 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 179.6° |
| C13 | C14 | C15 | C16 | 0.1° | 0.5° |
| C13 | C14 | C15 | H3 | 179.9° | 179.8° |
| C14 | C13 | C18 | H6 | 179.9° | 179.9° |
| C17 | C16 | C15 | C14 | 0.3° | 0.3° |
| C17 | C16 | C15 | H4 | 180.0° | 179.8° |
| C17 | C16 | C15 | H3 | 179.7° | 180.0° |
| C16 | C17 | C18 | H6 | 179.7° | 179.8° |
| C14 | C15 | C16 | H3 | 180.0° | 179.7° |
| C14 | C15 | C16 | H4 | 179.7° | 179.8° |
| C15 | C16 | C17 | H5 | 179.6° | 180.0° |
| C16 | C15 | C14 | H15 | 179.9° | 179.9° |
| H3 | C15 | C16 | H4 | 0.2° | 0.1° |
| H3 | C15 | C14 | H15 | 0.0° | 0.2° |
| H4 | C16 | C17 | H5 | 0.4° | 0.1° |
| H5 | C17 | C18 | H6 | 0.3° | 0.3° |
| H7 | C21 | H8 | H9 | 120.0° | 120.0° |
| H10 | C24 | C25 | H22 | 0.1° | 0.1° |
| H11 | C27 | C28 | H23 | 0.3° | 0.5° |
| H16 | C20 | H17 | H18 | 120.0° | 120.1° |
| H19 | C22 | H20 | H21 | 120.0° | 120.0° |
