GJO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| O5 | N4 | sing | 1.22Å | 1.41Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.48Å | 1.55Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.41Å | 1.43Å | Aromatic |
| C3 | N4 | sing | 1.48Å | 1.45Å | |
| C3 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| N4 | O6 | doub | 1.22Å | 1.41Å | |
| C18 | C17 | sing | 1.51Å | 1.55Å | |
| C12 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N2 | sing | 1.40Å | 1.47Å | |
| C5 | C4 | sing | 1.41Å | 1.38Å | Aromatic |
| C5 | C9 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | N2 | sing | 1.35Å | 1.48Å | |
| C17 | O1 | doub | 1.21Å | 1.19Å | |
| N1 | C8 | sing | 1.38Å | 1.31Å | Aromatic |
| C9 | C8 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | C20 | sing | 1.47Å | 1.53Å | |
| C20 | O4 | doub | 1.22Å | 1.18Å | |
| C20 | N3 | sing | 1.35Å | 1.45Å | |
| N3 | S01 | sing | 1.66Å | 1.71Å | |
| S01 | C16 | sing | 1.76Å | 1.82Å | |
| S01 | O3 | doub | 1.42Å | 1.65Å | |
| S01 | O2 | doub | 1.42Å | 1.66Å | |
| C16 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C24 | doub | 1.38Å | 1.38Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C24 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | O7 | sing | 1.36Å | 1.40Å | |
| O7 | C23 | sing | 1.43Å | 1.40Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.09Å | 1.10Å | |
| C18 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| N3 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.1° | 120.2° |
| C14 | C15 | C10 | 120.5° | 120.0° |
| C14 | C15 | H2 | 119.8° | 120.0° |
| C15 | C14 | H10 | 120.4° | 119.9° |
| C14 | C13 | C12 | 121.0° | 120.2° |
| C14 | C13 | H1 | 119.5° | 119.9° |
| C13 | C14 | H10 | 120.4° | 119.9° |
| C15 | C10 | C6 | 119.9° | 120.1° |
| C15 | C10 | C11 | 119.9° | 119.8° |
| C10 | C15 | H2 | 119.7° | 120.0° |
| C2 | C1 | C6 | 120.7° | 120.3° |
| C1 | C2 | C3 | 120.4° | 120.8° |
| C2 | C1 | H5 | 119.7° | 119.8° |
| C1 | C2 | H6 | 119.8° | 119.6° |
| C1 | C6 | C10 | 119.2° | 120.3° |
| C1 | C6 | C5 | 119.2° | 119.5° |
| C6 | C1 | H5 | 119.7° | 119.9° |
| C2 | C3 | N4 | 120.5° | 119.9° |
| C2 | C3 | C4 | 118.9° | 120.3° |
| C3 | C2 | H6 | 119.8° | 119.6° |
| O5 | N4 | C3 | 119.0° | 120.0° |
| O5 | N4 | O6 | 119.2° | 120.0° |
| C13 | C12 | C11 | 119.7° | 120.0° |
| C13 | C12 | N2 | 122.2° | 120.0° |
| C12 | C13 | H1 | 119.5° | 119.9° |
| C6 | C10 | C11 | 120.2° | 120.1° |
| C10 | C6 | C5 | 121.6° | 120.2° |
| C10 | C11 | C12 | 119.7° | 119.8° |
| C10 | C11 | H9 | 120.2° | 120.1° |
| C6 | C5 | C4 | 120.0° | 119.6° |
| C6 | C5 | C9 | 134.7° | 133.4° |
| N4 | C3 | C4 | 120.6° | 119.8° |
| C3 | N4 | O6 | 121.8° | 120.0° |
| C3 | C4 | C5 | 120.9° | 119.6° |
| C3 | C4 | N1 | 130.0° | 133.1° |
| C18 | C17 | N2 | 125.1° | 120.0° |
| C18 | C17 | O1 | 117.7° | 120.0° |
| C17 | C18 | H11 | 109.5° | 109.5° |
| C17 | C18 | H12 | 109.5° | 109.5° |
| C17 | C18 | H13 | 109.5° | 109.5° |
| C11 | C12 | N2 | 118.0° | 120.0° |
| C12 | C11 | H9 | 120.2° | 120.1° |
| C12 | N2 | C17 | 127.7° | 120.0° |
| C12 | N2 | H19 | 116.1° | 120.0° |
| C4 | C5 | C9 | 105.3° | 107.0° |
| C5 | C4 | N1 | 109.1° | 107.3° |
| C5 | C9 | C8 | 106.6° | 107.8° |
| C5 | C9 | H8 | 126.7° | 126.1° |
| C4 | N1 | C8 | 110.4° | 108.8° |
| C4 | N1 | H18 | 124.8° | 125.6° |
| N2 | C17 | O1 | 117.2° | 120.0° |
| C17 | N2 | H19 | 116.1° | 120.0° |
| N1 | C8 | C9 | 108.6° | 109.1° |
| N1 | C8 | C20 | 124.5° | 125.4° |
| C8 | N1 | H18 | 124.8° | 125.6° |
| C9 | C8 | C20 | 126.8° | 125.5° |
| C8 | C9 | H8 | 126.7° | 126.1° |
| C8 | C20 | O4 | 119.6° | 120.0° |
| C8 | C20 | N3 | 120.6° | 120.0° |
| O4 | C20 | N3 | 119.8° | 120.0° |
| C20 | N3 | S01 | 116.2° | 120.0° |
| C20 | N3 | H20 | 121.9° | 120.0° |
| N3 | S01 | C16 | 110.3° | 107.2° |
| N3 | S01 | O3 | 108.9° | 106.4° |
| N3 | S01 | O2 | 109.6° | 106.4° |
| S01 | N3 | H20 | 121.9° | 120.0° |
| C16 | S01 | O3 | 106.5° | 106.4° |
| C16 | S01 | O2 | 112.5° | 106.4° |
| S01 | C16 | C19 | 120.8° | 119.9° |
| S01 | C16 | C7 | 118.7° | 120.0° |
| O3 | S01 | O2 | 109.0° | 123.2° |
| C19 | C16 | C7 | 120.5° | 120.1° |
| C16 | C19 | C21 | 119.3° | 120.1° |
| C16 | C19 | H14 | 120.4° | 119.9° |
| C16 | C7 | C24 | 119.9° | 120.1° |
| C16 | C7 | H7 | 120.0° | 119.9° |
| C19 | C21 | C22 | 120.1° | 119.9° |
| C19 | C21 | H3 | 119.9° | 120.0° |
| C21 | C19 | H14 | 120.3° | 120.0° |
| C7 | C24 | C22 | 120.2° | 119.9° |
| C7 | C24 | H4 | 119.9° | 120.0° |
| C24 | C7 | H7 | 120.1° | 120.0° |
| C21 | C22 | C24 | 119.9° | 119.9° |
| C21 | C22 | O7 | 121.1° | 120.1° |
| C22 | C21 | H3 | 119.9° | 120.0° |
| C24 | C22 | O7 | 119.0° | 120.0° |
| C22 | C24 | H4 | 119.9° | 120.1° |
| C22 | O7 | C23 | 116.9° | 117.0° |
| O7 | C23 | H15 | 109.5° | 109.4° |
| O7 | C23 | H16 | 109.5° | 109.5° |
| O7 | C23 | H17 | 109.5° | 109.4° |
| H11 | C18 | H12 | 109.5° | 109.5° |
| H11 | C18 | H13 | 109.4° | 109.4° |
| H12 | C18 | H13 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.4° | 109.4° |
| H15 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H10 | 180.0° | 179.9° |
| C14 | C15 | C10 | H2 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 0.1° | 0.4° |
| C14 | C15 | C10 | C6 | 179.5° | 179.9° |
| C14 | C15 | C10 | C11 | 0.6° | 0.2° |
| C15 | C14 | C13 | H1 | 179.9° | 179.9° |
| C13 | C14 | C15 | C10 | 0.2° | 0.1° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 0.0° | 0.3° |
| C14 | C13 | C12 | N2 | 179.5° | 180.0° |
| C13 | C14 | C15 | H2 | 179.8° | 180.0° |
| C15 | C10 | C6 | C1 | 41.7° | 129.7° |
| C15 | C10 | C6 | C11 | 178.9° | 179.7° |
| C15 | C10 | C6 | C5 | 138.8° | 50.3° |
| C15 | C10 | C11 | C12 | 0.7° | 0.3° |
| C15 | C10 | C11 | H9 | 179.2° | 179.7° |
| C10 | C15 | C14 | H10 | 179.8° | 180.0° |
| C2 | C1 | C6 | H5 | 180.0° | 179.7° |
| C1 | C2 | C3 | H6 | 180.0° | 179.9° |
| C2 | C1 | C6 | C10 | 179.3° | 180.0° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C1 | C2 | C3 | N4 | 179.6° | 180.0° |
| C1 | C2 | C3 | C4 | 0.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C10 | C5 | 179.5° | 180.0° |
| C1 | C6 | C10 | C11 | 137.1° | 49.9° |
| C1 | C6 | C5 | C4 | 0.2° | 0.0° |
| C1 | C6 | C5 | C9 | 179.7° | 180.0° |
| C6 | C1 | C2 | H6 | 179.9° | 179.9° |
| C2 | C3 | N4 | O5 | 67.0° | 180.0° |
| C2 | C3 | N4 | C4 | 179.2° | 180.0° |
| C2 | C3 | N4 | O6 | 112.9° | 0.0° |
| C2 | C3 | C4 | C5 | 0.3° | 0.1° |
| C2 | C3 | C4 | N1 | 179.6° | 179.9° |
| C3 | C2 | C1 | H5 | 179.9° | 179.7° |
| O5 | N4 | C3 | O6 | 179.8° | 179.9° |
| O5 | N4 | C3 | C4 | 112.2° | 0.0° |
| C13 | C12 | C11 | C10 | 0.5° | 0.0° |
| C13 | C12 | C11 | N2 | 179.6° | 179.7° |
| C13 | C12 | N2 | C17 | 37.0° | 35.0° |
| C13 | C12 | C11 | H9 | 179.5° | 180.0° |
| C12 | C13 | C14 | H10 | 179.9° | 179.7° |
| C13 | C12 | N2 | H19 | 142.9° | 144.9° |
| C6 | C10 | C11 | C12 | 179.6° | 179.9° |
| C10 | C6 | C5 | C4 | 179.2° | 180.0° |
| C10 | C6 | C5 | C9 | 0.8° | 0.0° |
| C6 | C10 | C15 | H2 | 0.5° | 0.0° |
| C10 | C6 | C1 | H5 | 0.7° | 0.3° |
| C6 | C10 | C11 | H9 | 0.4° | 0.1° |
| C11 | C10 | C6 | C5 | 42.3° | 130.1° |
| C10 | C11 | C12 | H9 | 180.0° | 180.0° |
| C10 | C11 | C12 | N2 | 179.1° | 179.7° |
| C11 | C10 | C15 | H2 | 179.4° | 179.7° |
| C6 | C5 | C4 | C3 | 0.0° | 0.1° |
| C6 | C5 | C4 | C9 | 180.0° | 180.0° |
| C6 | C5 | C4 | N1 | 179.9° | 180.0° |
| C6 | C5 | C9 | C8 | 179.9° | 180.0° |
| C5 | C6 | C1 | H5 | 179.8° | 179.7° |
| C6 | C5 | C9 | H8 | 0.1° | 0.0° |
| N4 | C3 | C4 | C5 | 179.5° | 179.9° |
| N4 | C3 | C4 | N1 | 0.4° | 0.1° |
| N4 | C3 | C2 | H6 | 0.4° | 0.1° |
| C4 | C3 | N4 | O6 | 67.9° | 180.0° |
| C3 | C4 | C5 | N1 | 179.9° | 179.9° |
| C3 | C4 | C5 | C9 | 180.0° | 179.9° |
| C3 | C4 | N1 | C8 | 179.8° | 179.9° |
| C4 | C3 | C2 | H6 | 179.6° | 179.9° |
| C3 | C4 | N1 | H18 | 0.2° | 0.1° |
| C18 | C17 | N2 | C12 | 0.2° | 175.4° |
| C18 | C17 | N2 | O1 | 179.6° | 180.0° |
| C17 | C18 | H11 | H12 | 120.0° | 120.1° |
| C17 | C18 | H11 | H13 | 120.0° | 119.9° |
| C17 | C18 | H12 | H13 | 120.0° | 120.0° |
| C18 | C17 | N2 | H19 | 179.8° | 4.6° |
| C11 | C12 | N2 | C17 | 143.4° | 144.7° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C11 | C12 | N2 | H19 | 36.6° | 35.4° |
| C12 | N2 | C17 | H19 | 180.0° | 179.9° |
| C12 | N2 | C17 | O1 | 179.4° | 4.6° |
| N2 | C12 | C13 | H1 | 0.5° | 0.3° |
| N2 | C12 | C11 | H9 | 0.9° | 0.3° |
| C5 | C4 | N1 | C8 | 0.2° | 0.0° |
| C4 | C5 | C9 | C8 | 0.1° | 0.0° |
| C4 | C5 | C9 | H8 | 179.8° | 180.0° |
| C5 | C4 | N1 | H18 | 179.7° | 180.0° |
| C9 | C5 | C4 | N1 | 0.1° | 0.0° |
| C5 | C9 | C8 | N1 | 0.3° | 0.0° |
| C5 | C9 | C8 | H8 | 180.0° | 180.0° |
| C5 | C9 | C8 | C20 | 179.1° | 180.0° |
| C4 | N1 | C8 | H18 | 180.0° | 180.0° |
| C4 | N1 | C8 | C9 | 0.3° | 0.0° |
| C4 | N1 | C8 | C20 | 179.1° | 180.0° |
| N2 | C17 | C18 | H11 | 179.6° | 90.0° |
| N2 | C17 | C18 | H12 | 59.6° | 150.0° |
| N2 | C17 | C18 | H13 | 60.4° | 29.9° |
| O1 | C17 | C18 | H11 | 0.0° | 90.0° |
| O1 | C17 | C18 | H12 | 120.0° | 30.0° |
| O1 | C17 | C18 | H13 | 120.0° | 150.0° |
| O1 | C17 | N2 | H19 | 0.6° | 175.4° |
| N1 | C8 | C9 | C20 | 179.4° | 180.0° |
| N1 | C8 | C20 | O4 | 24.4° | 180.0° |
| N1 | C8 | C20 | N3 | 154.5° | 0.0° |
| N1 | C8 | C9 | H8 | 179.7° | 180.0° |
| C9 | C8 | C20 | O4 | 156.3° | 0.0° |
| C9 | C8 | C20 | N3 | 24.9° | 180.0° |
| C9 | C8 | N1 | H18 | 179.6° | 180.0° |
| C8 | C20 | O4 | N3 | 178.9° | 180.0° |
| C8 | C20 | N3 | S01 | 179.6° | 180.0° |
| C20 | C8 | C9 | H8 | 0.9° | 0.0° |
| C20 | C8 | N1 | H18 | 0.9° | 0.0° |
| C8 | C20 | N3 | H20 | 0.4° | 0.0° |
| O4 | C20 | N3 | S01 | 0.8° | 0.0° |
| O4 | C20 | N3 | H20 | 179.2° | 180.0° |
| C20 | N3 | S01 | H20 | 180.0° | 180.0° |
| C20 | N3 | S01 | C16 | 60.1° | 65.0° |
| C20 | N3 | S01 | O3 | 56.5° | 178.6° |
| C20 | N3 | S01 | O2 | 175.6° | 48.5° |
| N3 | S01 | C16 | O3 | 118.1° | 113.5° |
| N3 | S01 | C16 | O2 | 122.6° | 113.5° |
| N3 | S01 | O3 | O2 | 119.5° | 122.9° |
| N3 | S01 | C16 | C19 | 81.9° | 90.0° |
| N3 | S01 | C16 | C7 | 98.4° | 90.5° |
| C16 | S01 | O3 | O2 | 121.6° | 123.0° |
| S01 | C16 | C19 | C7 | 179.7° | 179.5° |
| S01 | C16 | C19 | C21 | 179.8° | 180.0° |
| S01 | C16 | C7 | C24 | 179.7° | 179.8° |
| S01 | C16 | C7 | H7 | 0.2° | 0.2° |
| S01 | C16 | C19 | H14 | 0.3° | 0.5° |
| C16 | S01 | N3 | H20 | 120.0° | 115.0° |
| O3 | S01 | C16 | C19 | 160.0° | 23.6° |
| O3 | S01 | C16 | C7 | 19.7° | 156.0° |
| O3 | S01 | N3 | H20 | 123.5° | 1.5° |
| O2 | S01 | C16 | C19 | 40.7° | 156.5° |
| O2 | S01 | C16 | C7 | 139.0° | 23.0° |
| O2 | S01 | N3 | H20 | 4.4° | 131.5° |
| C16 | C19 | C21 | H14 | 180.0° | 179.5° |
| C19 | C16 | C7 | C24 | 0.6° | 0.3° |
| C16 | C19 | C21 | C22 | 0.1° | 0.5° |
| C16 | C19 | C21 | H3 | 179.9° | 179.7° |
| C19 | C16 | C7 | H7 | 179.4° | 179.7° |
| C7 | C16 | C19 | C21 | 0.6° | 0.5° |
| C16 | C7 | C24 | H7 | 180.0° | 180.0° |
| C16 | C7 | C24 | C22 | 0.1° | 0.0° |
| C16 | C7 | C24 | H4 | 179.9° | 180.0° |
| C7 | C16 | C19 | H14 | 179.4° | 180.0° |
| C19 | C21 | C22 | H3 | 180.0° | 179.8° |
| C19 | C21 | C22 | C24 | 0.3° | 0.3° |
| C19 | C21 | C22 | O7 | 179.8° | 179.8° |
| C7 | C24 | C22 | C21 | 0.3° | 0.0° |
| C7 | C24 | C22 | H4 | 180.0° | 180.0° |
| C7 | C24 | C22 | O7 | 179.8° | 180.0° |
| C21 | C22 | C24 | O7 | 179.4° | 180.0° |
| C21 | C22 | O7 | C23 | 5.5° | 180.0° |
| C21 | C22 | C24 | H4 | 179.7° | 180.0° |
| C22 | C21 | C19 | H14 | 179.9° | 180.0° |
| C24 | C22 | O7 | C23 | 173.9° | 0.1° |
| C24 | C22 | C21 | H3 | 179.7° | 180.0° |
| C22 | C24 | C7 | H7 | 179.9° | 180.0° |
| O7 | C22 | C21 | H3 | 0.2° | 0.0° |
| O7 | C22 | C24 | H4 | 0.2° | 0.0° |
| C22 | O7 | C23 | H15 | 180.0° | 180.0° |
| C22 | O7 | C23 | H16 | 60.0° | 60.0° |
| C22 | O7 | C23 | H17 | 60.0° | 60.1° |
| O7 | C23 | H15 | H16 | 120.0° | 120.0° |
| O7 | C23 | H15 | H17 | 120.0° | 120.0° |
| O7 | C23 | H16 | H17 | 120.0° | 120.0° |
| H1 | C13 | C14 | H10 | 0.1° | 0.0° |
| H2 | C15 | C14 | H10 | 0.2° | 0.1° |
| H3 | C21 | C19 | H14 | 0.1° | 0.2° |
| H4 | C24 | C7 | H7 | 0.1° | 0.0° |
| H5 | C1 | C2 | H6 | 0.1° | 0.3° |
| H11 | C18 | H12 | H13 | 119.9° | 119.9° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
