XTT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N07 | C10 | doub | 1.31Å | 1.36Å | Aromatic |
| N07 | C11 | sing | 1.34Å | 1.40Å | Aromatic |
| C10 | N06 | sing | 1.36Å | 1.41Å | Aromatic |
| C11 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
| N06 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| N06 | C12 | sing | 1.46Å | 1.46Å | |
| C09 | C07 | sing | 1.47Å | 1.54Å | |
| S01 | C07 | sing | 1.76Å | 1.79Å | |
| S01 | C02 | sing | 1.82Å | 1.87Å | |
| C07 | C08 | doub | 1.33Å | 1.44Å | |
| C08 | N01 | sing | 1.38Å | 1.39Å | |
| C01 | C02 | sing | 1.54Å | 1.61Å | |
| C01 | N01 | sing | 1.46Å | 1.48Å | |
| N01 | C06 | sing | 1.39Å | 1.46Å | |
| N02 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| N02 | C03 | sing | 1.32Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.39Å | 1.46Å | Aromatic |
| C03 | N03 | doub | 1.32Å | 1.38Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.40Å | Aromatic |
| C05 | N05 | sing | 1.39Å | 1.48Å | |
| N03 | C04 | sing | 1.33Å | 1.45Å | Aromatic |
| C04 | N04 | sing | 1.38Å | 1.49Å | |
| N05 | C13 | sing | 1.35Å | 1.34Å | |
| C13 | N04 | sing | 1.35Å | 1.33Å | |
| C13 | O01 | doub | 1.22Å | 1.40Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| N04 | H14 | sing | 0.97Å | 1.00Å | |
| N05 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | N07 | C11 | 108.3° | 109.7° |
| N07 | C10 | N06 | 108.1° | 108.9° |
| N07 | C10 | H1 | 126.0° | 125.6° |
| N07 | C11 | C09 | 107.9° | 108.0° |
| N07 | C11 | H10 | 126.0° | 126.0° |
| C10 | N06 | C09 | 107.5° | 106.9° |
| C10 | N06 | C12 | 126.4° | 126.6° |
| N06 | C10 | H1 | 126.0° | 125.5° |
| C11 | C09 | N06 | 108.2° | 106.5° |
| C11 | C09 | C07 | 128.3° | 126.7° |
| C09 | C11 | H10 | 126.1° | 126.0° |
| C09 | N06 | C12 | 126.1° | 126.5° |
| N06 | C09 | C07 | 123.4° | 126.8° |
| N06 | C12 | H11 | 109.5° | 109.5° |
| N06 | C12 | H12 | 109.5° | 109.5° |
| N06 | C12 | H13 | 109.4° | 109.4° |
| C09 | C07 | S01 | 101.7° | 119.2° |
| C09 | C07 | C08 | 134.4° | 119.3° |
| C07 | S01 | C02 | 100.1° | 102.3° |
| S01 | C07 | C08 | 117.8° | 121.5° |
| S01 | C02 | C01 | 111.5° | 107.8° |
| S01 | C02 | H4 | 109.0° | 109.7° |
| S01 | C02 | H5 | 109.0° | 109.8° |
| C07 | C08 | N01 | 129.9° | 124.7° |
| C07 | C08 | H8 | 115.0° | 117.7° |
| C08 | N01 | C01 | 118.8° | 122.5° |
| C08 | N01 | C06 | 112.3° | 118.7° |
| N01 | C08 | H8 | 115.1° | 117.7° |
| C02 | C01 | N01 | 112.1° | 108.6° |
| C02 | C01 | H2 | 108.8° | 109.6° |
| C02 | C01 | H3 | 108.8° | 109.6° |
| C01 | C02 | H4 | 109.0° | 109.8° |
| C01 | C02 | H5 | 108.9° | 109.8° |
| C01 | N01 | C06 | 124.9° | 118.8° |
| N01 | C01 | H2 | 108.8° | 109.6° |
| N01 | C01 | H3 | 108.8° | 109.6° |
| N01 | C06 | N02 | 115.2° | 120.7° |
| N01 | C06 | C05 | 123.7° | 120.7° |
| C06 | N02 | C03 | 119.2° | 120.9° |
| N02 | C06 | C05 | 121.1° | 118.6° |
| N02 | C03 | N03 | 125.1° | 122.3° |
| N02 | C03 | H6 | 117.5° | 118.9° |
| C06 | C05 | C04 | 118.6° | 118.5° |
| C06 | C05 | N05 | 137.9° | 134.5° |
| C03 | N03 | C04 | 115.7° | 120.6° |
| N03 | C03 | H6 | 117.4° | 118.8° |
| C04 | C05 | N05 | 103.5° | 106.9° |
| C05 | C04 | N03 | 120.2° | 119.0° |
| C05 | C04 | N04 | 104.0° | 106.8° |
| C05 | N05 | C13 | 114.2° | 108.1° |
| C05 | N05 | H15 | 122.9° | 126.0° |
| N03 | C04 | N04 | 135.8° | 134.1° |
| C04 | N04 | C13 | 113.8° | 108.6° |
| C04 | N04 | H14 | 123.1° | 125.7° |
| N05 | C13 | N04 | 104.4° | 109.6° |
| N05 | C13 | O01 | 127.9° | 125.2° |
| C13 | N05 | H15 | 122.9° | 126.0° |
| N04 | C13 | O01 | 127.7° | 125.2° |
| C13 | N04 | H14 | 123.1° | 125.7° |
| H2 | C01 | H3 | 109.5° | 109.7° |
| H4 | C02 | H5 | 109.5° | 109.8° |
| H11 | C12 | H12 | 109.4° | 109.5° |
| H11 | C12 | H13 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C10 | N06 | H1 | 180.0° | 179.8° |
| C10 | N07 | C11 | C09 | 0.4° | 0.3° |
| N07 | C10 | N06 | C09 | 0.3° | 0.3° |
| N07 | C10 | N06 | C12 | 179.4° | 179.8° |
| C10 | N07 | C11 | H10 | 179.6° | 179.8° |
| C11 | N07 | C10 | N06 | 0.1° | 0.0° |
| N07 | C11 | C09 | H10 | 180.0° | 179.9° |
| N07 | C11 | C09 | N06 | 0.7° | 0.4° |
| N07 | C11 | C09 | C07 | 179.1° | 180.0° |
| C11 | N07 | C10 | H1 | 180.0° | 179.7° |
| C10 | N06 | C09 | C11 | 0.6° | 0.4° |
| C10 | N06 | C09 | C12 | 179.1° | 179.9° |
| C10 | N06 | C09 | C07 | 179.1° | 180.0° |
| C10 | N06 | C12 | H11 | 180.0° | 96.3° |
| C10 | N06 | C12 | H12 | 60.0° | 143.7° |
| C10 | N06 | C12 | H13 | 60.0° | 23.7° |
| C11 | C09 | N06 | C07 | 178.5° | 179.6° |
| C11 | C09 | N06 | C12 | 179.7° | 179.7° |
| C11 | C09 | C07 | S01 | 7.5° | 173.9° |
| C11 | C09 | C07 | C08 | 142.7° | 6.0° |
| N06 | C09 | C07 | S01 | 174.3° | 5.6° |
| N06 | C09 | C07 | C08 | 35.5° | 174.5° |
| C09 | N06 | C10 | H1 | 179.6° | 180.0° |
| N06 | C09 | C11 | H10 | 179.4° | 179.6° |
| C09 | N06 | C12 | H11 | 1.1° | 83.8° |
| C09 | N06 | C12 | H12 | 121.1° | 36.2° |
| C09 | N06 | C12 | H13 | 118.9° | 156.2° |
| C12 | N06 | C09 | C07 | 1.8° | 0.1° |
| C12 | N06 | C10 | H1 | 0.5° | 0.1° |
| N06 | C12 | H11 | H12 | 120.0° | 120.0° |
| N06 | C12 | H11 | H13 | 120.0° | 120.0° |
| N06 | C12 | H12 | H13 | 120.0° | 120.0° |
| C09 | C07 | S01 | C08 | 156.3° | 179.9° |
| C09 | C07 | S01 | C02 | 149.8° | 164.1° |
| C09 | C07 | C08 | N01 | 174.5° | 179.5° |
| C09 | C07 | C08 | H8 | 5.5° | 0.5° |
| C07 | C09 | C11 | H10 | 0.9° | 0.1° |
| S01 | C07 | C08 | N01 | 27.9° | 0.5° |
| C07 | S01 | C02 | C01 | 45.5° | 46.2° |
| C07 | S01 | C02 | H4 | 165.8° | 73.4° |
| C07 | S01 | C02 | H5 | 74.8° | 165.8° |
| S01 | C07 | C08 | H8 | 152.1° | 179.5° |
| C02 | S01 | C07 | C08 | 6.5° | 15.8° |
| S01 | C02 | C01 | H4 | 120.3° | 119.5° |
| S01 | C02 | C01 | H5 | 120.3° | 119.6° |
| S01 | C02 | C01 | N01 | 60.4° | 64.2° |
| S01 | C02 | C01 | H2 | 60.0° | 55.5° |
| S01 | C02 | C01 | H3 | 179.2° | 176.1° |
| S01 | C02 | H4 | H5 | 119.1° | 120.8° |
| C07 | C08 | N01 | H8 | 180.0° | 180.0° |
| C07 | C08 | N01 | C01 | 18.2° | 17.3° |
| C07 | C08 | N01 | C06 | 140.4° | 162.7° |
| C08 | N01 | C01 | C02 | 29.3° | 52.0° |
| C08 | N01 | C01 | C06 | 155.7° | 180.0° |
| C08 | N01 | C06 | N02 | 10.3° | 94.9° |
| C08 | N01 | C06 | C05 | 170.1° | 85.1° |
| C08 | N01 | C01 | H2 | 91.1° | 67.7° |
| C08 | N01 | C01 | H3 | 149.6° | 171.8° |
| C02 | C01 | N01 | H2 | 120.4° | 119.8° |
| C02 | C01 | N01 | H3 | 120.4° | 119.8° |
| C02 | C01 | N01 | C06 | 175.0° | 127.9° |
| C02 | C01 | H2 | H3 | 118.8° | 120.5° |
| C01 | C02 | H4 | H5 | 119.0° | 120.9° |
| C01 | N01 | C06 | N02 | 167.4° | 85.1° |
| C01 | N01 | C06 | C05 | 13.0° | 94.9° |
| N01 | C01 | H2 | H3 | 118.8° | 120.4° |
| N01 | C01 | C02 | H4 | 179.3° | 55.3° |
| N01 | C01 | C02 | H5 | 59.9° | 176.2° |
| C01 | N01 | C08 | H8 | 161.8° | 162.7° |
| N01 | C06 | N02 | C05 | 179.6° | 180.0° |
| N01 | C06 | N02 | C03 | 179.1° | 180.0° |
| N01 | C06 | C05 | C04 | 179.8° | 180.0° |
| N01 | C06 | C05 | N05 | 0.0° | 0.5° |
| C06 | N01 | C01 | H2 | 64.6° | 112.3° |
| C06 | N01 | C01 | H3 | 54.7° | 8.2° |
| C06 | N01 | C08 | H8 | 39.6° | 17.3° |
| C06 | N02 | C03 | N03 | 1.6° | 0.3° |
| N02 | C06 | C05 | C04 | 0.6° | 0.0° |
| N02 | C06 | C05 | N05 | 179.5° | 179.5° |
| C06 | N02 | C03 | H6 | 178.4° | 179.7° |
| C03 | N02 | C06 | C05 | 1.3° | 0.0° |
| N02 | C03 | N03 | H6 | 180.0° | 179.4° |
| N02 | C03 | N03 | C04 | 1.1° | 0.6° |
| C06 | C05 | C04 | N05 | 179.9° | 179.6° |
| C06 | C05 | C04 | N03 | 0.1° | 0.3° |
| C06 | C05 | C04 | N04 | 179.8° | 180.0° |
| C06 | C05 | N05 | C13 | 179.8° | 179.8° |
| C06 | C05 | N05 | H15 | 0.2° | 0.5° |
| C03 | N03 | C04 | C05 | 0.3° | 0.6° |
| C03 | N03 | C04 | N04 | 179.6° | 179.8° |
| C05 | C04 | N03 | N04 | 180.0° | 179.7° |
| C04 | C05 | N05 | C13 | 0.1° | 0.3° |
| C05 | C04 | N04 | C13 | 0.0° | 0.3° |
| C05 | C04 | N04 | H14 | 180.0° | 179.5° |
| C04 | C05 | N05 | H15 | 179.9° | 179.9° |
| N05 | C05 | C04 | N03 | 180.0° | 179.9° |
| N05 | C05 | C04 | N04 | 0.0° | 0.4° |
| C05 | N05 | C13 | H15 | 180.0° | 179.7° |
| C05 | N05 | C13 | N04 | 0.0° | 0.0° |
| C05 | N05 | C13 | O01 | 179.6° | 179.7° |
| N03 | C04 | N04 | C13 | 180.0° | 180.0° |
| C04 | N03 | C03 | H6 | 178.9° | 180.0° |
| N03 | C04 | N04 | H14 | 0.0° | 0.1° |
| C04 | N04 | C13 | N05 | 0.0° | 0.2° |
| C04 | N04 | C13 | H14 | 180.0° | 179.9° |
| C04 | N04 | C13 | O01 | 179.6° | 180.0° |
| N05 | C13 | N04 | O01 | 179.6° | 179.8° |
| N05 | C13 | N04 | H14 | 180.0° | 179.7° |
| N04 | C13 | N05 | H15 | 179.9° | 179.7° |
| O01 | C13 | N04 | H14 | 0.4° | 0.1° |
| O01 | C13 | N05 | H15 | 0.4° | 0.0° |
| H2 | C01 | C02 | H4 | 60.3° | 175.1° |
| H2 | C01 | C02 | H5 | 179.7° | 64.1° |
| H3 | C01 | C02 | H4 | 58.9° | 64.4° |
| H3 | C01 | C02 | H5 | 60.5° | 56.5° |
| H11 | C12 | H12 | H13 | 120.0° | 120.0° |
