6ND
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | doub | 1.32Å | 1.36Å | Aromatic |
| N15 | C10 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C01 | sing | 1.38Å | 1.39Å | Aromatic |
| N08 | C09 | sing | 1.46Å | 1.44Å | |
| N08 | S07 | sing | 1.66Å | 1.67Å | |
| O17 | C16 | doub | 1.22Å | 1.22Å | |
| O27 | S07 | doub | 1.42Å | 1.44Å | |
| C09 | C10 | sing | 1.51Å | 1.54Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| S07 | C04 | sing | 1.76Å | 1.79Å | |
| S07 | O28 | doub | 1.42Å | 1.43Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.54Å | |
| C13 | N12 | doub | 1.33Å | 1.35Å | Aromatic |
| C01 | F30 | sing | 1.35Å | 1.34Å | |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | N18 | sing | 1.35Å | 1.44Å | |
| C11 | N12 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C26 | sing | 1.51Å | 1.52Å | |
| C03 | C02 | sing | 1.38Å | 1.39Å | Aromatic |
| C02 | F29 | sing | 1.35Å | 1.34Å | |
| N18 | C19 | sing | 1.47Å | 1.44Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C24 | C20 | doub | 1.34Å | 1.42Å | Aromatic |
| C24 | N23 | sing | 1.32Å | 1.38Å | Aromatic |
| C20 | S21 | sing | 1.76Å | 1.71Å | Aromatic |
| N23 | C22 | doub | 1.29Å | 1.34Å | Aromatic |
| C22 | S21 | sing | 1.71Å | 1.69Å | Aromatic |
| C22 | C25 | sing | 1.51Å | 1.53Å | |
| C14 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.08Å | 1.08Å | |
| C25 | H3 | sing | 1.09Å | 1.10Å | |
| C25 | H4 | sing | 1.09Å | 1.10Å | |
| C25 | H5 | sing | 1.09Å | 1.10Å | |
| C26 | H6 | sing | 1.09Å | 1.10Å | |
| C26 | H7 | sing | 1.09Å | 1.10Å | |
| C26 | H8 | sing | 1.09Å | 1.10Å | |
| C03 | H9 | sing | 1.08Å | 1.08Å | |
| C05 | H10 | sing | 1.08Å | 1.08Å | |
| C06 | H11 | sing | 1.08Å | 1.08Å | |
| N08 | H12 | sing | 0.97Å | 1.00Å | |
| C09 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| N18 | H15 | sing | 0.97Å | 1.00Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | N15 | C10 | 119.7° | 120.1° |
| N15 | C14 | C13 | 120.5° | 119.9° |
| N15 | C14 | H1 | 119.7° | 120.1° |
| N15 | C10 | C09 | 119.8° | 119.9° |
| N15 | C10 | C11 | 119.4° | 120.2° |
| C14 | C13 | C16 | 119.3° | 120.1° |
| C14 | C13 | N12 | 120.4° | 119.8° |
| C13 | C14 | H1 | 119.8° | 120.0° |
| C06 | C05 | C04 | 120.2° | 120.1° |
| C05 | C06 | C01 | 119.6° | 120.0° |
| C06 | C05 | H10 | 119.9° | 120.0° |
| C05 | C06 | H11 | 120.2° | 120.0° |
| C05 | C04 | S07 | 120.3° | 120.0° |
| C05 | C04 | C03 | 120.0° | 120.1° |
| C04 | C05 | H10 | 119.9° | 119.9° |
| C06 | C01 | F30 | 120.1° | 120.0° |
| C06 | C01 | C02 | 120.3° | 120.0° |
| C01 | C06 | H11 | 120.2° | 120.0° |
| C09 | N08 | S07 | 120.4° | 120.0° |
| N08 | C09 | C10 | 111.1° | 109.5° |
| C09 | N08 | H12 | 106.7° | 120.0° |
| N08 | C09 | H13 | 109.1° | 109.4° |
| N08 | C09 | H14 | 109.1° | 109.5° |
| N08 | S07 | O27 | 111.2° | 106.4° |
| N08 | S07 | C04 | 109.4° | 107.2° |
| N08 | S07 | O28 | 111.8° | 106.4° |
| S07 | N08 | H12 | 106.7° | 120.0° |
| O17 | C16 | C13 | 120.0° | 120.0° |
| O17 | C16 | N18 | 119.5° | 120.0° |
| O27 | S07 | C04 | 111.6° | 106.4° |
| O27 | S07 | O28 | 101.0° | 123.1° |
| C09 | C10 | C11 | 120.8° | 119.9° |
| C10 | C09 | H13 | 109.1° | 109.5° |
| C10 | C09 | H14 | 109.1° | 109.5° |
| C10 | C11 | N12 | 121.4° | 120.1° |
| C10 | C11 | C26 | 119.4° | 119.9° |
| C04 | S07 | O28 | 111.5° | 106.4° |
| S07 | C04 | C03 | 119.7° | 120.0° |
| C04 | C03 | C02 | 120.1° | 120.0° |
| C04 | C03 | H9 | 120.0° | 120.0° |
| C16 | C13 | N12 | 120.3° | 120.1° |
| C13 | C16 | N18 | 120.5° | 120.0° |
| C13 | N12 | C11 | 118.6° | 120.0° |
| F30 | C01 | C02 | 119.6° | 120.0° |
| C01 | C02 | C03 | 119.9° | 119.9° |
| C01 | C02 | F29 | 119.9° | 120.1° |
| C16 | N18 | C19 | 119.0° | 120.0° |
| C16 | N18 | H15 | 120.5° | 120.0° |
| N12 | C11 | C26 | 119.2° | 120.0° |
| C11 | C26 | H6 | 109.5° | 109.5° |
| C11 | C26 | H7 | 109.4° | 109.5° |
| C11 | C26 | H8 | 109.4° | 109.5° |
| C03 | C02 | F29 | 120.2° | 120.0° |
| C02 | C03 | H9 | 120.0° | 120.1° |
| N18 | C19 | C20 | 111.2° | 109.4° |
| C19 | N18 | H15 | 120.5° | 120.0° |
| N18 | C19 | H16 | 109.0° | 109.5° |
| N18 | C19 | H17 | 109.0° | 109.4° |
| C19 | C20 | C24 | 128.4° | 126.0° |
| C19 | C20 | S21 | 127.6° | 126.1° |
| C20 | C19 | H16 | 109.0° | 109.5° |
| C20 | C19 | H17 | 109.0° | 109.5° |
| C20 | C24 | N23 | 114.7° | 114.5° |
| C24 | C20 | S21 | 103.9° | 107.9° |
| C20 | C24 | H2 | 122.7° | 122.8° |
| C24 | N23 | C22 | 116.6° | 117.1° |
| N23 | C24 | H2 | 122.6° | 122.8° |
| C20 | S21 | C22 | 98.4° | 90.3° |
| N23 | C22 | S21 | 106.4° | 110.2° |
| N23 | C22 | C25 | 126.7° | 124.9° |
| S21 | C22 | C25 | 126.9° | 124.9° |
| C22 | C25 | H3 | 109.5° | 109.4° |
| C22 | C25 | H4 | 109.5° | 109.5° |
| C22 | C25 | H5 | 109.5° | 109.5° |
| H3 | C25 | H4 | 109.5° | 109.4° |
| H3 | C25 | H5 | 109.4° | 109.5° |
| H4 | C25 | H5 | 109.5° | 109.5° |
| H6 | C26 | H7 | 109.5° | 109.5° |
| H6 | C26 | H8 | 109.5° | 109.4° |
| H7 | C26 | H8 | 109.5° | 109.5° |
| H13 | C09 | H14 | 109.5° | 109.4° |
| H16 | C19 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C13 | H1 | 180.0° | 179.7° |
| C14 | N15 | C10 | C09 | 179.8° | 179.7° |
| C14 | N15 | C10 | C11 | 0.4° | 0.0° |
| N15 | C14 | C13 | C16 | 179.9° | 179.8° |
| N15 | C14 | C13 | N12 | 0.1° | 0.8° |
| C10 | N15 | C14 | C13 | 0.2° | 0.5° |
| N15 | C10 | C09 | N08 | 42.0° | 89.7° |
| N15 | C10 | C09 | C11 | 179.4° | 179.7° |
| N15 | C10 | C11 | N12 | 0.5° | 0.2° |
| N15 | C10 | C11 | C26 | 179.9° | 179.8° |
| C10 | N15 | C14 | H1 | 179.8° | 179.8° |
| N15 | C10 | C09 | H13 | 78.2° | 30.3° |
| N15 | C10 | C09 | H14 | 162.2° | 150.2° |
| C14 | C13 | C16 | O17 | 26.6° | 0.6° |
| C14 | C13 | C16 | N12 | 179.9° | 179.4° |
| C14 | C13 | C16 | N18 | 153.0° | 179.5° |
| C14 | C13 | N12 | C11 | 0.2° | 0.5° |
| C06 | C05 | C04 | H10 | 180.0° | 179.5° |
| C05 | C06 | C01 | H11 | 180.0° | 179.5° |
| C06 | C05 | C04 | S07 | 179.7° | 179.8° |
| C06 | C05 | C04 | C03 | 0.2° | 0.3° |
| C05 | C06 | C01 | F30 | 180.0° | 179.7° |
| C05 | C06 | C01 | C02 | 0.0° | 0.5° |
| C04 | C05 | C06 | C01 | 0.1° | 0.5° |
| C05 | C04 | S07 | N08 | 78.9° | 90.0° |
| C05 | C04 | S07 | O27 | 44.7° | 23.5° |
| C05 | C04 | S07 | C03 | 179.5° | 180.0° |
| C05 | C04 | S07 | O28 | 156.9° | 156.4° |
| C05 | C04 | C03 | C02 | 0.2° | 0.0° |
| C05 | C04 | C03 | H9 | 179.9° | 180.0° |
| C04 | C05 | C06 | H11 | 179.9° | 180.0° |
| C06 | C01 | F30 | C02 | 180.0° | 179.7° |
| C06 | C01 | C02 | C03 | 0.0° | 0.2° |
| C06 | C01 | C02 | F29 | 180.0° | 179.7° |
| C01 | C06 | C05 | H10 | 179.8° | 180.0° |
| C09 | N08 | S07 | H12 | 121.5° | 180.0° |
| C09 | N08 | S07 | O27 | 162.9° | 48.6° |
| N08 | C09 | C10 | H13 | 120.2° | 120.0° |
| N08 | C09 | C10 | H14 | 120.2° | 120.1° |
| N08 | C09 | C10 | C11 | 137.4° | 90.1° |
| C09 | N08 | S07 | C04 | 73.3° | 65.0° |
| C09 | N08 | S07 | O28 | 50.8° | 178.5° |
| N08 | C09 | H13 | H14 | 119.3° | 120.0° |
| N08 | S07 | O27 | C04 | 122.5° | 114.1° |
| N08 | S07 | O27 | O28 | 118.8° | 122.9° |
| S07 | N08 | C09 | C10 | 68.3° | 165.0° |
| N08 | S07 | C04 | O28 | 124.3° | 113.6° |
| N08 | S07 | C04 | C03 | 100.6° | 90.0° |
| S07 | N08 | C09 | H13 | 171.4° | 45.0° |
| S07 | N08 | C09 | H14 | 51.9° | 74.9° |
| O17 | C16 | C13 | N18 | 179.6° | 180.0° |
| O17 | C16 | C13 | N12 | 153.2° | 180.0° |
| O17 | C16 | N18 | C19 | 0.8° | 0.0° |
| O17 | C16 | N18 | H15 | 179.1° | 179.9° |
| O27 | S07 | C04 | O28 | 112.2° | 132.9° |
| O27 | S07 | C04 | C03 | 135.9° | 156.4° |
| O27 | S07 | N08 | H12 | 41.4° | 131.5° |
| C09 | C10 | C11 | N12 | 179.9° | 180.0° |
| C09 | C10 | C11 | C26 | 0.8° | 0.0° |
| C10 | C09 | N08 | H12 | 170.2° | 15.0° |
| C10 | C09 | H13 | H14 | 119.3° | 120.0° |
| C10 | C11 | N12 | C13 | 0.4° | 0.0° |
| C10 | C11 | N12 | C26 | 179.4° | 180.0° |
| C10 | C11 | C26 | H6 | 179.3° | 90.0° |
| C10 | C11 | C26 | H7 | 59.4° | 150.0° |
| C10 | C11 | C26 | H8 | 60.6° | 29.9° |
| C11 | C10 | C09 | H13 | 102.4° | 150.0° |
| C11 | C10 | C09 | H14 | 17.1° | 30.0° |
| S07 | C04 | C03 | C02 | 179.6° | 180.0° |
| S07 | C04 | C03 | H9 | 0.4° | 0.0° |
| S07 | C04 | C05 | H10 | 0.3° | 0.3° |
| C04 | S07 | N08 | H12 | 165.2° | 115.0° |
| O28 | S07 | C04 | C03 | 23.7° | 23.5° |
| O28 | S07 | N08 | H12 | 70.7° | 1.4° |
| C04 | C03 | C02 | C01 | 0.0° | 0.0° |
| C04 | C03 | C02 | H9 | 180.0° | 180.0° |
| C04 | C03 | C02 | F29 | 179.9° | 180.0° |
| C03 | C04 | C05 | H10 | 179.8° | 179.7° |
| C16 | C13 | N12 | C11 | 180.0° | 180.0° |
| C13 | C16 | N18 | C19 | 179.5° | 179.9° |
| C16 | C13 | C14 | H1 | 0.0° | 0.0° |
| C13 | C16 | N18 | H15 | 0.5° | 0.0° |
| N12 | C13 | C16 | N18 | 27.2° | 0.0° |
| C13 | N12 | C11 | C26 | 179.8° | 180.0° |
| N12 | C13 | C14 | H1 | 179.9° | 179.5° |
| F30 | C01 | C02 | C03 | 179.9° | 180.0° |
| F30 | C01 | C02 | F29 | 0.0° | 0.0° |
| F30 | C01 | C06 | H11 | 0.0° | 0.3° |
| C01 | C02 | C03 | F29 | 180.0° | 180.0° |
| C01 | C02 | C03 | H9 | 180.0° | 180.0° |
| C02 | C01 | C06 | H11 | 180.0° | 180.0° |
| C16 | N18 | C19 | H15 | 180.0° | 179.9° |
| C16 | N18 | C19 | C20 | 104.5° | 180.0° |
| C16 | N18 | C19 | H16 | 15.8° | 60.0° |
| C16 | N18 | C19 | H17 | 135.3° | 60.0° |
| N12 | C11 | C26 | H6 | 0.0° | 90.0° |
| N12 | C11 | C26 | H7 | 120.0° | 30.0° |
| N12 | C11 | C26 | H8 | 120.0° | 150.0° |
| C11 | C26 | H6 | H7 | 120.0° | 120.0° |
| C11 | C26 | H6 | H8 | 120.0° | 120.0° |
| C11 | C26 | H7 | H8 | 120.0° | 120.1° |
| F29 | C02 | C03 | H9 | 0.0° | 0.0° |
| N18 | C19 | C20 | H16 | 120.2° | 120.0° |
| N18 | C19 | C20 | H17 | 120.2° | 119.9° |
| N18 | C19 | C20 | C24 | 26.9° | 90.0° |
| N18 | C19 | C20 | S21 | 153.2° | 90.6° |
| N18 | C19 | H16 | H17 | 119.2° | 120.0° |
| C19 | C20 | C24 | S21 | 179.9° | 179.5° |
| C19 | C20 | C24 | N23 | 179.9° | 180.0° |
| C19 | C20 | S21 | C22 | 179.9° | 179.9° |
| C19 | C20 | C24 | H2 | 0.1° | 0.5° |
| C20 | C19 | N18 | H15 | 75.5° | 0.1° |
| C20 | C19 | H16 | H17 | 119.2° | 120.1° |
| C20 | C24 | N23 | H2 | 180.0° | 179.5° |
| C20 | C24 | N23 | C22 | 0.0° | 0.4° |
| C24 | C20 | S21 | C22 | 0.0° | 0.4° |
| C24 | C20 | C19 | H16 | 93.3° | 29.9° |
| C24 | C20 | C19 | H17 | 147.2° | 150.1° |
| N23 | C24 | C20 | S21 | 0.0° | 0.5° |
| C24 | N23 | C22 | S21 | 0.0° | 0.0° |
| C24 | N23 | C22 | C25 | 180.0° | 179.7° |
| C20 | S21 | C22 | N23 | 0.0° | 0.2° |
| C20 | S21 | C22 | C25 | 180.0° | 180.0° |
| S21 | C20 | C24 | H2 | 180.0° | 180.0° |
| S21 | C20 | C19 | H16 | 86.6° | 149.4° |
| S21 | C20 | C19 | H17 | 33.0° | 29.3° |
| N23 | C22 | S21 | C25 | 180.0° | 179.7° |
| C22 | N23 | C24 | H2 | 180.0° | 179.9° |
| N23 | C22 | C25 | H3 | 0.0° | 90.3° |
| N23 | C22 | C25 | H4 | 120.0° | 29.7° |
| N23 | C22 | C25 | H5 | 120.0° | 149.8° |
| S21 | C22 | C25 | H3 | 180.0° | 90.0° |
| S21 | C22 | C25 | H4 | 60.0° | 150.0° |
| S21 | C22 | C25 | H5 | 59.9° | 30.0° |
| C22 | C25 | H3 | H4 | 120.0° | 120.0° |
| C22 | C25 | H3 | H5 | 120.0° | 120.0° |
| C22 | C25 | H4 | H5 | 120.0° | 120.0° |
| H3 | C25 | H4 | H5 | 120.0° | 120.0° |
| H6 | C26 | H7 | H8 | 120.0° | 119.9° |
| H10 | C05 | C06 | H11 | 0.2° | 0.5° |
| H12 | N08 | C09 | H13 | 49.9° | 135.0° |
| H12 | N08 | C09 | H14 | 69.6° | 105.0° |
| H15 | N18 | C19 | H16 | 164.3° | 119.9° |
| H15 | N18 | C19 | H17 | 44.7° | 120.1° |
