6I3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | O02 | sing | 1.43Å | 1.42Å | |
| O02 | C03 | sing | 1.36Å | 1.36Å | |
| C04 | C03 | doub | 1.39Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C05 | C06 | doub | 1.40Å | 1.41Å | Aromatic |
| O11 | C10 | doub | 1.21Å | 1.18Å | |
| C27 | O28 | sing | 1.36Å | 1.37Å | |
| C27 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C06 | C24 | sing | 1.40Å | 1.42Å | Aromatic |
| C06 | C07 | sing | 1.47Å | 1.47Å | |
| N08 | C07 | doub | 1.30Å | 1.31Å | |
| N08 | N09 | sing | 1.40Å | 1.35Å | |
| C10 | N09 | sing | 1.35Å | 1.46Å | |
| C10 | C12 | sing | 1.51Å | 1.56Å | |
| O28 | C29 | sing | 1.43Å | 1.45Å | |
| C24 | O25 | sing | 1.36Å | 1.36Å | |
| C12 | S13 | sing | 1.81Å | 1.90Å | |
| O25 | C26 | sing | 1.43Å | 1.42Å | |
| C23 | N22 | sing | 1.47Å | 1.44Å | |
| S13 | C14 | sing | 1.76Å | 1.82Å | |
| N22 | C14 | sing | 1.37Å | 1.43Å | Aromatic |
| N22 | C17 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | N15 | doub | 1.31Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.41Å | 1.42Å | Aromatic |
| C18 | C19 | sing | 1.38Å | 1.38Å | Aromatic |
| N15 | C16 | sing | 1.36Å | 1.44Å | Aromatic |
| C16 | C21 | doub | 1.40Å | 1.43Å | Aromatic |
| C19 | C20 | doub | 1.39Å | 1.42Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C20 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C26 | H3 | sing | 1.09Å | 1.10Å | |
| C26 | H4 | sing | 1.09Å | 1.10Å | |
| C26 | H5 | sing | 1.09Å | 1.10Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C07 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | H18 | sing | 1.09Å | 1.10Å | |
| C29 | H19 | sing | 1.09Å | 1.10Å | |
| C29 | H20 | sing | 1.09Å | 1.10Å | |
| C29 | H21 | sing | 1.09Å | 1.10Å | |
| N09 | H22 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | O02 | C03 | 115.1° | 117.0° |
| O02 | C01 | H6 | 109.5° | 109.5° |
| O02 | C01 | H7 | 109.5° | 109.4° |
| O02 | C01 | H8 | 109.5° | 109.5° |
| O02 | C03 | C04 | 122.7° | 119.8° |
| O02 | C03 | C27 | 118.7° | 119.9° |
| C03 | C04 | C05 | 120.9° | 120.3° |
| C04 | C03 | C27 | 118.6° | 120.2° |
| C03 | C04 | H9 | 119.6° | 119.9° |
| C04 | C05 | C06 | 122.4° | 120.0° |
| C05 | C04 | H9 | 119.5° | 119.8° |
| C04 | C05 | H10 | 118.8° | 120.0° |
| C03 | C27 | O28 | 122.5° | 120.0° |
| C03 | C27 | C24 | 119.8° | 120.0° |
| C05 | C06 | C24 | 117.4° | 119.8° |
| C05 | C06 | C07 | 119.4° | 120.1° |
| C06 | C05 | H10 | 118.8° | 120.0° |
| O11 | C10 | N09 | 120.3° | 120.0° |
| O11 | C10 | C12 | 120.9° | 120.0° |
| O28 | C27 | C24 | 117.6° | 120.0° |
| C27 | O28 | C29 | 119.2° | 117.0° |
| C27 | C24 | C06 | 120.8° | 119.7° |
| C27 | C24 | O25 | 119.9° | 120.2° |
| C24 | C06 | C07 | 123.2° | 120.1° |
| C06 | C24 | O25 | 119.3° | 120.1° |
| C06 | C07 | N08 | 125.8° | 120.0° |
| C06 | C07 | H11 | 117.1° | 120.0° |
| C07 | N08 | N09 | 121.9° | 120.0° |
| N08 | C07 | H11 | 117.1° | 120.0° |
| N08 | N09 | C10 | 120.7° | 120.0° |
| N08 | N09 | H22 | 119.7° | 120.0° |
| N09 | C10 | C12 | 118.8° | 120.0° |
| C10 | N09 | H22 | 119.6° | 120.0° |
| C10 | C12 | S13 | 111.5° | 109.5° |
| C10 | C12 | H12 | 109.0° | 109.5° |
| C10 | C12 | H13 | 109.0° | 109.5° |
| O28 | C29 | H19 | 109.5° | 109.5° |
| O28 | C29 | H20 | 109.5° | 109.5° |
| O28 | C29 | H21 | 109.5° | 109.5° |
| C24 | O25 | C26 | 119.4° | 117.1° |
| C12 | S13 | C14 | 113.2° | 100.0° |
| S13 | C12 | H12 | 108.9° | 109.5° |
| S13 | C12 | H13 | 109.0° | 109.5° |
| O25 | C26 | H3 | 109.5° | 109.5° |
| O25 | C26 | H4 | 109.4° | 109.4° |
| O25 | C26 | H5 | 109.5° | 109.5° |
| C23 | N22 | C14 | 126.6° | 126.4° |
| C23 | N22 | C17 | 126.9° | 126.4° |
| N22 | C23 | H16 | 109.5° | 109.5° |
| N22 | C23 | H17 | 109.5° | 109.5° |
| N22 | C23 | H18 | 109.5° | 109.4° |
| S13 | C14 | N22 | 119.7° | 125.1° |
| S13 | C14 | N15 | 128.8° | 125.1° |
| C14 | N22 | C17 | 106.5° | 107.3° |
| N22 | C14 | N15 | 111.5° | 109.8° |
| N22 | C17 | C18 | 132.5° | 133.9° |
| N22 | C17 | C16 | 106.7° | 106.1° |
| C14 | N15 | C16 | 106.1° | 109.7° |
| C18 | C17 | C16 | 120.8° | 120.0° |
| C17 | C18 | C19 | 119.1° | 119.8° |
| C17 | C18 | H14 | 120.4° | 120.1° |
| C17 | C16 | N15 | 109.2° | 107.1° |
| C17 | C16 | C21 | 119.2° | 119.5° |
| C18 | C19 | C20 | 120.6° | 120.5° |
| C19 | C18 | H14 | 120.5° | 120.1° |
| C18 | C19 | H15 | 119.7° | 119.8° |
| N15 | C16 | C21 | 131.5° | 133.4° |
| C16 | C21 | C20 | 119.1° | 119.8° |
| C16 | C21 | H2 | 120.4° | 120.1° |
| C19 | C20 | C21 | 121.2° | 120.5° |
| C19 | C20 | H1 | 119.4° | 119.8° |
| C20 | C19 | H15 | 119.7° | 119.8° |
| C21 | C20 | H1 | 119.4° | 119.8° |
| C20 | C21 | H2 | 120.4° | 120.1° |
| H3 | C26 | H4 | 109.5° | 109.5° |
| H3 | C26 | H5 | 109.5° | 109.5° |
| H4 | C26 | H5 | 109.5° | 109.5° |
| H6 | C01 | H7 | 109.4° | 109.5° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H18 | 109.5° | 109.5° |
| H17 | C23 | H18 | 109.4° | 109.4° |
| H19 | C29 | H20 | 109.5° | 109.5° |
| H19 | C29 | H21 | 109.5° | 109.5° |
| H20 | C29 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | O02 | C03 | C04 | 9.0° | 0.1° |
| C01 | O02 | C03 | C27 | 171.3° | 180.0° |
| O02 | C01 | H6 | H7 | 120.0° | 120.0° |
| O02 | C01 | H6 | H8 | 120.0° | 120.0° |
| O02 | C01 | H7 | H8 | 120.0° | 120.0° |
| O02 | C03 | C04 | C27 | 179.7° | 179.9° |
| O02 | C03 | C04 | C05 | 179.9° | 179.8° |
| O02 | C03 | C27 | O28 | 1.2° | 0.0° |
| O02 | C03 | C27 | C24 | 179.9° | 179.9° |
| C03 | O02 | C01 | H6 | 180.0° | 60.0° |
| C03 | O02 | C01 | H7 | 60.0° | 59.9° |
| C03 | O02 | C01 | H8 | 60.0° | 180.0° |
| O02 | C03 | C04 | H9 | 0.1° | 0.1° |
| C03 | C04 | C05 | H9 | 180.0° | 179.8° |
| C03 | C04 | C05 | C06 | 0.2° | 0.2° |
| C04 | C03 | C27 | O28 | 179.1° | 180.0° |
| C04 | C03 | C27 | C24 | 0.4° | 0.0° |
| C03 | C04 | C05 | H10 | 179.8° | 179.9° |
| C05 | C04 | C03 | C27 | 0.4° | 0.2° |
| C04 | C05 | C06 | H10 | 180.0° | 179.8° |
| C04 | C05 | C06 | C24 | 0.0° | 0.0° |
| C04 | C05 | C06 | C07 | 179.6° | 180.0° |
| C03 | C27 | O28 | C24 | 178.7° | 180.0° |
| C03 | C27 | C24 | C06 | 0.3° | 0.2° |
| C03 | C27 | O28 | C29 | 62.7° | 90.0° |
| C03 | C27 | C24 | O25 | 178.9° | 180.0° |
| C27 | C03 | C04 | H9 | 179.6° | 180.0° |
| C05 | C06 | C24 | C27 | 0.0° | 0.2° |
| C05 | C06 | C24 | C07 | 179.6° | 179.9° |
| C05 | C06 | C07 | N08 | 33.8° | 180.0° |
| C05 | C06 | C24 | O25 | 179.2° | 180.0° |
| C06 | C05 | C04 | H9 | 179.8° | 180.0° |
| C05 | C06 | C07 | H11 | 146.2° | 0.1° |
| O11 | C10 | N09 | N08 | 0.1° | 0.2° |
| O11 | C10 | N09 | C12 | 179.0° | 179.8° |
| O11 | C10 | C12 | S13 | 113.6° | 0.3° |
| O11 | C10 | C12 | H12 | 126.1° | 119.7° |
| O11 | C10 | C12 | H13 | 6.8° | 120.3° |
| O11 | C10 | N09 | H22 | 179.9° | 179.7° |
| O28 | C27 | C24 | C06 | 179.0° | 179.8° |
| O28 | C27 | C24 | O25 | 0.2° | 0.0° |
| C27 | O28 | C29 | H19 | 180.0° | 60.0° |
| C27 | O28 | C29 | H20 | 60.0° | 60.0° |
| C27 | O28 | C29 | H21 | 60.0° | 180.0° |
| C27 | C24 | C06 | O25 | 179.2° | 179.8° |
| C27 | C24 | C06 | C07 | 179.7° | 179.7° |
| C24 | C27 | O28 | C29 | 118.5° | 90.0° |
| C27 | C24 | O25 | C26 | 80.4° | 90.2° |
| C24 | C06 | C07 | N08 | 145.8° | 0.1° |
| C06 | C24 | O25 | C26 | 100.4° | 90.0° |
| C24 | C06 | C05 | H10 | 180.0° | 179.8° |
| C24 | C06 | C07 | H11 | 34.2° | 180.0° |
| C06 | C07 | N08 | H11 | 180.0° | 179.9° |
| C06 | C07 | N08 | N09 | 179.7° | 179.9° |
| C07 | C06 | C24 | O25 | 0.5° | 0.1° |
| C07 | C06 | C05 | H10 | 0.4° | 0.2° |
| C07 | N08 | N09 | C10 | 152.0° | 180.0° |
| C07 | N08 | N09 | H22 | 27.9° | 0.0° |
| N08 | N09 | C10 | H22 | 180.0° | 179.9° |
| N08 | N09 | C10 | C12 | 179.1° | 180.0° |
| N09 | N08 | C07 | H11 | 0.3° | 0.1° |
| N09 | C10 | C12 | S13 | 65.4° | 180.0° |
| N09 | C10 | C12 | H12 | 54.9° | 60.0° |
| N09 | C10 | C12 | H13 | 174.2° | 59.9° |
| C10 | C12 | S13 | H12 | 120.3° | 120.0° |
| C10 | C12 | S13 | H13 | 120.3° | 120.0° |
| C10 | C12 | S13 | C14 | 42.1° | 180.0° |
| C10 | C12 | H12 | H13 | 119.1° | 120.0° |
| C12 | C10 | N09 | H22 | 0.9° | 0.1° |
| O28 | C29 | H19 | H20 | 120.0° | 120.0° |
| O28 | C29 | H19 | H21 | 120.0° | 120.0° |
| O28 | C29 | H20 | H21 | 120.0° | 120.0° |
| C24 | O25 | C26 | H3 | 180.0° | 180.0° |
| C24 | O25 | C26 | H4 | 60.0° | 60.1° |
| C24 | O25 | C26 | H5 | 60.0° | 59.9° |
| C12 | S13 | C14 | N22 | 83.8° | 179.8° |
| C12 | S13 | C14 | N15 | 95.1° | 0.0° |
| S13 | C12 | H12 | H13 | 119.1° | 120.0° |
| O25 | C26 | H3 | H4 | 120.0° | 119.9° |
| O25 | C26 | H3 | H5 | 120.0° | 120.0° |
| O25 | C26 | H4 | H5 | 120.0° | 120.0° |
| C23 | N22 | C14 | S13 | 0.2° | 0.2° |
| C23 | N22 | C14 | C17 | 179.3° | 179.6° |
| C23 | N22 | C14 | N15 | 179.3° | 180.0° |
| C23 | N22 | C17 | C18 | 0.8° | 0.2° |
| C23 | N22 | C17 | C16 | 179.4° | 180.0° |
| N22 | C23 | H16 | H17 | 120.0° | 120.0° |
| N22 | C23 | H16 | H18 | 120.0° | 120.0° |
| N22 | C23 | H17 | H18 | 120.0° | 119.9° |
| S13 | C14 | N22 | N15 | 179.1° | 179.8° |
| S13 | C14 | N22 | C17 | 179.1° | 179.9° |
| S13 | C14 | N15 | C16 | 179.1° | 180.0° |
| C14 | S13 | C12 | H12 | 78.2° | 60.0° |
| C14 | S13 | C12 | H13 | 162.5° | 60.0° |
| C14 | N22 | C17 | C18 | 179.9° | 179.9° |
| C14 | N22 | C17 | C16 | 0.1° | 0.3° |
| N22 | C14 | N15 | C16 | 0.1° | 0.2° |
| C14 | N22 | C23 | H16 | 180.0° | 90.0° |
| C14 | N22 | C23 | H17 | 60.0° | 150.0° |
| C14 | N22 | C23 | H18 | 60.0° | 30.0° |
| C17 | N22 | C14 | N15 | 0.0° | 0.3° |
| N22 | C17 | C18 | C16 | 179.8° | 179.8° |
| N22 | C17 | C18 | C19 | 179.0° | 179.8° |
| N22 | C17 | C16 | N15 | 0.2° | 0.2° |
| N22 | C17 | C16 | C21 | 179.3° | 179.8° |
| N22 | C17 | C18 | H14 | 1.0° | 0.2° |
| C17 | N22 | C23 | H16 | 0.8° | 89.6° |
| C17 | N22 | C23 | H17 | 120.8° | 30.5° |
| C17 | N22 | C23 | H18 | 119.2° | 150.4° |
| C14 | N15 | C16 | C17 | 0.2° | 0.0° |
| C14 | N15 | C16 | C21 | 179.2° | 179.9° |
| C17 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | C17 | C16 | N15 | 180.0° | 180.0° |
| C18 | C17 | C16 | C21 | 0.5° | 0.1° |
| C17 | C18 | C19 | C20 | 0.7° | 0.0° |
| C17 | C18 | C19 | H15 | 179.3° | 180.0° |
| C16 | C17 | C18 | C19 | 0.7° | 0.0° |
| C17 | C16 | N15 | C21 | 179.4° | 179.9° |
| C17 | C16 | C21 | C20 | 0.2° | 0.1° |
| C17 | C16 | C21 | H2 | 179.7° | 179.9° |
| C16 | C17 | C18 | H14 | 179.3° | 180.0° |
| C18 | C19 | C20 | H15 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 0.5° | 0.0° |
| C18 | C19 | C20 | H1 | 179.5° | 180.0° |
| N15 | C16 | C21 | C20 | 179.6° | 180.0° |
| N15 | C16 | C21 | H2 | 0.4° | 0.0° |
| C16 | C21 | C20 | C19 | 0.2° | 0.1° |
| C16 | C21 | C20 | H2 | 180.0° | 180.0° |
| C16 | C21 | C20 | H1 | 179.8° | 180.0° |
| C19 | C20 | C21 | H1 | 180.0° | 180.0° |
| C19 | C20 | C21 | H2 | 179.8° | 180.0° |
| C20 | C19 | C18 | H14 | 179.3° | 180.0° |
| C21 | C20 | C19 | H15 | 179.5° | 179.9° |
| H1 | C20 | C21 | H2 | 0.3° | 0.0° |
| H1 | C20 | C19 | H15 | 0.5° | 0.0° |
| H3 | C26 | H4 | H5 | 120.0° | 120.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C04 | C05 | H10 | 0.2° | 0.2° |
| H14 | C18 | C19 | H15 | 0.7° | 0.0° |
| H16 | C23 | H17 | H18 | 120.0° | 120.0° |
| H19 | C29 | H20 | H21 | 120.0° | 120.0° |
