NDI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N3 | C8 | doub | 1.32Å | 1.34Å | Aromatic |
| N3 | C7 | sing | 1.32Å | 1.34Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N2 | sing | 1.40Å | 1.42Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| O1 | C5 | doub | 1.21Å | 1.23Å | |
| N2 | C5 | sing | 1.35Å | 1.35Å | |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C3 | N1 | sing | 1.47Å | 1.47Å | |
| C4 | N1 | sing | 1.47Å | 1.46Å | |
| C2 | N | sing | 1.47Å | 1.46Å | |
| N1 | C12 | sing | 1.47Å | 1.48Å | |
| N | C13 | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.35Å | 1.35Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C1 | O | doub | 1.21Å | 1.21Å | |
| C1 | C | sing | 1.51Å | 1.49Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N2 | H8 | sing | 0.97Å | 1.00Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C12 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.09Å | 1.10Å | |
| C | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N3 | C7 | 117.4° | 121.8° |
| N3 | C8 | C9 | 123.7° | 120.9° |
| N3 | C8 | H5 | 118.2° | 119.5° |
| N3 | C7 | C6 | 123.4° | 120.7° |
| N3 | C7 | H4 | 118.3° | 119.7° |
| C8 | C9 | C10 | 119.6° | 119.2° |
| C9 | C8 | H5 | 118.1° | 119.6° |
| C8 | C9 | H12 | 120.2° | 120.4° |
| C7 | C6 | C10 | 118.6° | 119.0° |
| C7 | C6 | N2 | 121.5° | 120.5° |
| C6 | C7 | H4 | 118.3° | 119.7° |
| C9 | C10 | C6 | 117.4° | 118.4° |
| C9 | C10 | C11 | 120.5° | 120.8° |
| C10 | C9 | H12 | 120.2° | 120.4° |
| C10 | C6 | N2 | 119.9° | 120.5° |
| C6 | C10 | C11 | 122.2° | 120.8° |
| C6 | N2 | C5 | 127.1° | 120.0° |
| C6 | N2 | H8 | 116.4° | 120.0° |
| C10 | C11 | H9 | 109.5° | 109.5° |
| C10 | C11 | H10 | 109.5° | 109.5° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| O1 | C5 | N2 | 124.3° | 120.0° |
| O1 | C5 | C4 | 121.2° | 120.0° |
| N2 | C5 | C4 | 114.5° | 120.0° |
| C5 | N2 | H8 | 116.5° | 120.0° |
| C5 | C4 | N1 | 112.9° | 109.5° |
| C5 | C4 | H2 | 108.6° | 109.5° |
| C5 | C4 | H3 | 108.6° | 109.5° |
| C2 | C3 | N1 | 111.0° | 109.4° |
| C3 | C2 | N | 109.8° | 108.5° |
| C2 | C3 | H13 | 109.1° | 109.5° |
| C2 | C3 | H14 | 109.1° | 109.5° |
| C3 | C2 | H15 | 109.4° | 109.7° |
| C3 | C2 | H16 | 109.4° | 109.6° |
| C3 | N1 | C4 | 110.2° | 111.0° |
| C3 | N1 | C12 | 110.0° | 111.3° |
| N1 | C3 | H13 | 109.1° | 109.5° |
| N1 | C3 | H14 | 109.1° | 109.5° |
| C4 | N1 | C12 | 111.2° | 111.0° |
| N1 | C4 | H2 | 108.6° | 109.5° |
| N1 | C4 | H3 | 108.6° | 109.4° |
| C2 | N | C13 | 112.2° | 118.2° |
| C2 | N | C1 | 122.1° | 120.9° |
| N | C2 | H15 | 109.4° | 109.6° |
| N | C2 | H16 | 109.4° | 109.6° |
| N1 | C12 | C13 | 110.7° | 109.3° |
| N1 | C12 | H17 | 109.2° | 109.5° |
| N1 | C12 | H18 | 109.1° | 109.5° |
| C13 | N | C1 | 125.5° | 120.9° |
| N | C13 | C12 | 110.0° | 108.5° |
| N | C13 | H6 | 109.4° | 109.6° |
| N | C13 | H7 | 109.3° | 109.8° |
| N | C1 | O | 120.9° | 120.0° |
| N | C1 | C | 118.2° | 120.0° |
| C12 | C13 | H6 | 109.3° | 109.7° |
| C12 | C13 | H7 | 109.4° | 109.6° |
| C13 | C12 | H17 | 109.1° | 109.5° |
| C13 | C12 | H18 | 109.2° | 109.5° |
| O | C1 | C | 120.9° | 120.0° |
| C1 | C | H19 | 109.5° | 109.4° |
| C1 | C | H20 | 109.4° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| H2 | C4 | H3 | 109.5° | 109.5° |
| H6 | C13 | H7 | 109.4° | 109.7° |
| H9 | C11 | H10 | 109.5° | 109.5° |
| H9 | C11 | H11 | 109.5° | 109.5° |
| H10 | C11 | H11 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.4° | 109.5° |
| H15 | C2 | H16 | 109.5° | 109.8° |
| H17 | C12 | H18 | 109.5° | 109.5° |
| H19 | C | H20 | 109.5° | 109.4° |
| H19 | C | H21 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N3 | C8 | C9 | H5 | 180.0° | 180.0° |
| C8 | N3 | C7 | C6 | 0.5° | 0.0° |
| N3 | C8 | C9 | C10 | 0.6° | 0.1° |
| C8 | N3 | C7 | H4 | 179.5° | 180.0° |
| N3 | C8 | C9 | H12 | 179.4° | 179.9° |
| C7 | N3 | C8 | C9 | 0.2° | 0.0° |
| N3 | C7 | C6 | H4 | 180.0° | 180.0° |
| N3 | C7 | C6 | C10 | 0.8° | 0.0° |
| N3 | C7 | C6 | N2 | 177.3° | 179.9° |
| C7 | N3 | C8 | H5 | 179.8° | 180.0° |
| C8 | C9 | C10 | H12 | 180.0° | 179.9° |
| C8 | C9 | C10 | C6 | 0.2° | 0.0° |
| C8 | C9 | C10 | C11 | 179.6° | 180.0° |
| C7 | C6 | C10 | C9 | 0.4° | 0.0° |
| C7 | C6 | C10 | N2 | 178.1° | 179.9° |
| C7 | C6 | C10 | C11 | 179.8° | 180.0° |
| C7 | C6 | N2 | C5 | 64.9° | 24.7° |
| C7 | C6 | N2 | H8 | 115.1° | 155.3° |
| C9 | C10 | C6 | C11 | 179.8° | 180.0° |
| C9 | C10 | C6 | N2 | 177.7° | 179.9° |
| C10 | C9 | C8 | H5 | 179.4° | 180.0° |
| C9 | C10 | C11 | H9 | 90.1° | 90.0° |
| C9 | C10 | C11 | H10 | 149.9° | 30.0° |
| C9 | C10 | C11 | H11 | 29.9° | 150.0° |
| C10 | C6 | N2 | C5 | 113.1° | 155.2° |
| C10 | C6 | C7 | H4 | 179.2° | 180.0° |
| C10 | C6 | N2 | H8 | 66.8° | 24.8° |
| C6 | C10 | C11 | H9 | 90.1° | 90.0° |
| C6 | C10 | C11 | H10 | 29.9° | 150.0° |
| C6 | C10 | C11 | H11 | 149.9° | 30.0° |
| C6 | C10 | C9 | H12 | 179.8° | 179.9° |
| N2 | C6 | C10 | C11 | 2.1° | 0.1° |
| C6 | N2 | C5 | O1 | 3.1° | 5.6° |
| C6 | N2 | C5 | H8 | 180.0° | 180.0° |
| C6 | N2 | C5 | C4 | 175.6° | 174.4° |
| N2 | C6 | C7 | H4 | 2.8° | 0.0° |
| C10 | C11 | H9 | H10 | 120.0° | 120.0° |
| C10 | C11 | H9 | H11 | 120.0° | 120.0° |
| C10 | C11 | H10 | H11 | 120.0° | 120.0° |
| C11 | C10 | C9 | H12 | 0.4° | 0.1° |
| O1 | C5 | N2 | C4 | 178.8° | 180.0° |
| O1 | C5 | C4 | N1 | 9.5° | 0.0° |
| O1 | C5 | C4 | H2 | 111.0° | 120.0° |
| O1 | C5 | C4 | H3 | 130.0° | 120.0° |
| O1 | C5 | N2 | H8 | 176.9° | 174.4° |
| N2 | C5 | C4 | N1 | 171.7° | 180.0° |
| N2 | C5 | C4 | H2 | 67.8° | 60.0° |
| N2 | C5 | C4 | H3 | 51.2° | 60.0° |
| C5 | C4 | N1 | C3 | 104.7° | 65.7° |
| C5 | C4 | N1 | H2 | 120.5° | 120.0° |
| C5 | C4 | N1 | H3 | 120.5° | 120.0° |
| C5 | C4 | N1 | C12 | 133.1° | 170.0° |
| C5 | C4 | H2 | H3 | 118.4° | 120.0° |
| C4 | C5 | N2 | H8 | 4.4° | 5.6° |
| C2 | C3 | N1 | H13 | 120.3° | 120.0° |
| C2 | C3 | N1 | H14 | 120.2° | 120.0° |
| C2 | C3 | N1 | C4 | 178.8° | 172.8° |
| C3 | C2 | N | H15 | 120.1° | 119.8° |
| C3 | C2 | N | H16 | 120.0° | 119.7° |
| C2 | C3 | N1 | C12 | 58.3° | 63.1° |
| C3 | C2 | N | C13 | 56.6° | 51.2° |
| C3 | C2 | N | C1 | 119.0° | 128.9° |
| C2 | C3 | H13 | H14 | 119.3° | 120.0° |
| C3 | C2 | H15 | H16 | 119.9° | 120.5° |
| C3 | N1 | C4 | C12 | 122.2° | 124.3° |
| N1 | C3 | C2 | N | 57.3° | 53.8° |
| C3 | N1 | C12 | C13 | 57.7° | 63.1° |
| C3 | N1 | C4 | H2 | 134.8° | 54.3° |
| C3 | N1 | C4 | H3 | 15.8° | 174.3° |
| N1 | C3 | H13 | H14 | 119.3° | 120.1° |
| N1 | C3 | C2 | H15 | 177.3° | 173.5° |
| N1 | C3 | C2 | H16 | 62.7° | 65.9° |
| C3 | N1 | C12 | H17 | 177.9° | 177.0° |
| C3 | N1 | C12 | H18 | 62.5° | 56.9° |
| C4 | N1 | C12 | C13 | 180.0° | 172.7° |
| N1 | C4 | H2 | H3 | 118.5° | 120.0° |
| C4 | N1 | C3 | H13 | 58.5° | 67.3° |
| C4 | N1 | C3 | H14 | 61.0° | 52.8° |
| C4 | N1 | C12 | H17 | 59.8° | 52.8° |
| C4 | N1 | C12 | H18 | 59.8° | 67.3° |
| C2 | N | C13 | C1 | 175.4° | 180.0° |
| C2 | N | C13 | C12 | 56.3° | 51.2° |
| C2 | N | C1 | O | 105.3° | 4.8° |
| C2 | N | C1 | C | 74.4° | 175.1° |
| C2 | N | C13 | H6 | 176.3° | 68.5° |
| C2 | N | C13 | H7 | 63.9° | 171.0° |
| N | C2 | C3 | H13 | 177.5° | 66.2° |
| N | C2 | C3 | H14 | 63.0° | 173.8° |
| N | C2 | H15 | H16 | 119.8° | 120.5° |
| N1 | C12 | C13 | N | 56.3° | 53.9° |
| N1 | C12 | C13 | H17 | 120.2° | 119.9° |
| N1 | C12 | C13 | H18 | 120.2° | 120.0° |
| C12 | N1 | C4 | H2 | 12.6° | 70.0° |
| C12 | N1 | C4 | H3 | 106.4° | 50.0° |
| N1 | C12 | C13 | H6 | 176.4° | 65.8° |
| N1 | C12 | C13 | H7 | 63.8° | 173.7° |
| C12 | N1 | C3 | H13 | 178.5° | 56.9° |
| C12 | N1 | C3 | H14 | 62.0° | 176.9° |
| N1 | C12 | H17 | H18 | 119.4° | 120.1° |
| N | C13 | C12 | H6 | 120.1° | 119.7° |
| N | C13 | C12 | H7 | 120.1° | 119.8° |
| C13 | N | C1 | O | 79.7° | 175.1° |
| C13 | N | C1 | C | 100.6° | 4.9° |
| N | C13 | H6 | H7 | 119.8° | 120.6° |
| C13 | N | C2 | H15 | 176.6° | 170.9° |
| C13 | N | C2 | H16 | 63.5° | 68.5° |
| N | C13 | C12 | H17 | 176.5° | 173.8° |
| N | C13 | C12 | H18 | 63.9° | 66.1° |
| C1 | N | C13 | C12 | 119.2° | 128.9° |
| N | C1 | O | C | 179.7° | 179.9° |
| C1 | N | C13 | H6 | 0.9° | 111.4° |
| C1 | N | C13 | H7 | 120.7° | 9.1° |
| C1 | N | C2 | H15 | 1.0° | 9.1° |
| C1 | N | C2 | H16 | 120.9° | 111.4° |
| N | C1 | C | H19 | 179.7° | 5.2° |
| N | C1 | C | H20 | 60.3° | 114.7° |
| N | C1 | C | H21 | 59.7° | 125.2° |
| C12 | C13 | H6 | H7 | 119.8° | 120.4° |
| C13 | C12 | H17 | H18 | 119.4° | 120.0° |
| O | C1 | C | H19 | 0.0° | 174.8° |
| O | C1 | C | H20 | 120.0° | 65.2° |
| O | C1 | C | H21 | 120.0° | 54.8° |
| C1 | C | H19 | H20 | 120.0° | 120.0° |
| C1 | C | H19 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| H5 | C8 | C9 | H12 | 0.6° | 0.1° |
| H6 | C13 | C12 | H17 | 63.4° | 54.1° |
| H6 | C13 | C12 | H18 | 56.2° | 174.2° |
| H7 | C13 | C12 | H17 | 56.4° | 66.4° |
| H7 | C13 | C12 | H18 | 176.0° | 53.7° |
| H9 | C11 | H10 | H11 | 120.0° | 120.0° |
| H13 | C3 | C2 | H15 | 62.4° | 53.5° |
| H13 | C3 | C2 | H16 | 57.5° | 174.1° |
| H14 | C3 | C2 | H15 | 57.1° | 66.5° |
| H14 | C3 | C2 | H16 | 177.0° | 54.1° |
| H19 | C | H20 | H21 | 120.0° | 120.0° |
