XTI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N03 | C03 | doub | 1.32Å | 1.35Å | Aromatic |
| N03 | C04 | sing | 1.33Å | 1.32Å | Aromatic |
| C03 | N02 | sing | 1.32Å | 1.34Å | Aromatic |
| C04 | N04 | sing | 1.37Å | 1.28Å | Aromatic |
| C04 | C05 | doub | 1.40Å | 1.44Å | Aromatic |
| N04 | C07 | sing | 1.36Å | 1.27Å | Aromatic |
| N02 | C06 | doub | 1.33Å | 1.32Å | Aromatic |
| C07 | N05 | doub | 1.30Å | 1.34Å | Aromatic |
| C05 | C06 | sing | 1.41Å | 1.36Å | Aromatic |
| C05 | N05 | sing | 1.35Å | 1.53Å | Aromatic |
| C06 | N01 | sing | 1.38Å | 1.44Å | |
| N01 | C01 | sing | 1.46Å | 1.48Å | |
| N01 | C09 | sing | 1.38Å | 1.38Å | |
| C01 | C02 | sing | 1.54Å | 1.60Å | |
| C09 | C08 | doub | 1.33Å | 1.42Å | |
| C08 | C10 | sing | 1.47Å | 1.53Å | |
| C08 | S01 | sing | 1.76Å | 1.78Å | |
| C13 | N06 | sing | 1.47Å | 1.46Å | |
| C10 | N06 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C12 | doub | 1.36Å | 1.38Å | Aromatic |
| N06 | C11 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | N07 | sing | 1.34Å | 1.39Å | Aromatic |
| C11 | N07 | doub | 1.31Å | 1.35Å | Aromatic |
| C02 | S01 | sing | 1.82Å | 1.88Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C02 | H3 | sing | 1.09Å | 1.10Å | |
| C02 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.08Å | 1.08Å | |
| C07 | H6 | sing | 1.08Å | 1.08Å | |
| C09 | H7 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| N04 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | N03 | C04 | 112.0° | 120.7° |
| N03 | C03 | N02 | 127.6° | 122.5° |
| N03 | C03 | H5 | 116.2° | 118.8° |
| N03 | C04 | N04 | 131.0° | 134.9° |
| N03 | C04 | C05 | 126.0° | 119.1° |
| C03 | N02 | C06 | 117.8° | 121.2° |
| N02 | C03 | H5 | 116.2° | 118.8° |
| N04 | C04 | C05 | 103.0° | 106.0° |
| C04 | N04 | C07 | 118.9° | 107.4° |
| C04 | N04 | H13 | 120.5° | 126.3° |
| C04 | C05 | C06 | 114.5° | 118.2° |
| C04 | C05 | N05 | 105.5° | 107.2° |
| N04 | C07 | N05 | 110.8° | 110.0° |
| N04 | C07 | H6 | 124.6° | 125.0° |
| C07 | N04 | H13 | 120.6° | 126.3° |
| N02 | C06 | C05 | 122.2° | 118.4° |
| N02 | C06 | N01 | 117.7° | 120.8° |
| C07 | N05 | C05 | 101.8° | 109.4° |
| N05 | C07 | H6 | 124.6° | 125.1° |
| C06 | C05 | N05 | 140.0° | 134.6° |
| C05 | C06 | N01 | 120.1° | 120.8° |
| C06 | N01 | C01 | 120.7° | 118.7° |
| C06 | N01 | C09 | 118.3° | 118.8° |
| C01 | N01 | C09 | 119.9° | 122.5° |
| N01 | C01 | C02 | 107.0° | 108.6° |
| N01 | C01 | H1 | 110.1° | 109.6° |
| N01 | C01 | H2 | 110.1° | 109.8° |
| N01 | C09 | C08 | 127.1° | 124.7° |
| N01 | C09 | H7 | 116.4° | 117.6° |
| C01 | C02 | S01 | 112.0° | 107.7° |
| C02 | C01 | H1 | 110.1° | 109.7° |
| C02 | C01 | H2 | 110.1° | 109.6° |
| C01 | C02 | H3 | 108.8° | 109.8° |
| C01 | C02 | H4 | 108.8° | 109.8° |
| C09 | C08 | C10 | 131.0° | 119.3° |
| C09 | C08 | S01 | 121.8° | 121.5° |
| C08 | C09 | H7 | 116.4° | 117.7° |
| C10 | C08 | S01 | 107.1° | 119.2° |
| C08 | C10 | N06 | 133.7° | 126.8° |
| C08 | C10 | C12 | 118.8° | 126.8° |
| C08 | S01 | C02 | 100.3° | 102.3° |
| C13 | N06 | C10 | 131.0° | 126.5° |
| C13 | N06 | C11 | 122.0° | 126.5° |
| N06 | C13 | H10 | 109.5° | 109.5° |
| N06 | C13 | H11 | 109.5° | 109.5° |
| N06 | C13 | H12 | 109.5° | 109.4° |
| N06 | C10 | C12 | 107.4° | 106.4° |
| C10 | N06 | C11 | 107.0° | 107.0° |
| C10 | C12 | N07 | 108.8° | 108.0° |
| C10 | C12 | H9 | 125.6° | 126.0° |
| N06 | C11 | N07 | 109.0° | 108.9° |
| N06 | C11 | H8 | 125.5° | 125.5° |
| C12 | N07 | C11 | 107.8° | 109.7° |
| N07 | C12 | H9 | 125.6° | 126.0° |
| N07 | C11 | H8 | 125.5° | 125.6° |
| S01 | C02 | H3 | 108.8° | 109.8° |
| S01 | C02 | H4 | 108.8° | 109.8° |
| H1 | C01 | H2 | 109.4° | 109.6° |
| H3 | C02 | H4 | 109.4° | 109.8° |
| H10 | C13 | H11 | 109.5° | 109.5° |
| H10 | C13 | H12 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | C03 | N02 | H5 | 180.0° | 179.6° |
| C03 | N03 | C04 | N04 | 179.8° | 180.0° |
| C03 | N03 | C04 | C05 | 0.9° | 0.0° |
| N03 | C03 | N02 | C06 | 0.2° | 0.4° |
| C04 | N03 | C03 | N02 | 0.4° | 0.1° |
| N03 | C04 | N04 | C05 | 179.1° | 180.0° |
| N03 | C04 | N04 | C07 | 179.3° | 180.0° |
| N03 | C04 | C05 | C06 | 1.1° | 0.2° |
| N03 | C04 | C05 | N05 | 179.7° | 180.0° |
| C04 | N03 | C03 | H5 | 179.6° | 179.7° |
| N03 | C04 | N04 | H13 | 0.7° | 0.0° |
| C03 | N02 | C06 | C05 | 0.4° | 0.5° |
| C03 | N02 | C06 | N01 | 180.0° | 179.9° |
| C04 | N04 | C07 | H13 | 180.0° | 180.0° |
| C04 | N04 | C07 | N05 | 0.3° | 0.0° |
| N04 | C04 | C05 | C06 | 179.8° | 179.8° |
| N04 | C04 | C05 | N05 | 0.5° | 0.0° |
| C04 | N04 | C07 | H6 | 179.7° | 180.0° |
| C05 | C04 | N04 | C07 | 0.2° | 0.0° |
| C04 | C05 | C06 | N02 | 0.8° | 0.5° |
| C04 | C05 | N05 | C07 | 0.7° | 0.0° |
| C04 | C05 | C06 | N05 | 178.9° | 179.7° |
| C04 | C05 | C06 | N01 | 179.6° | 180.0° |
| C05 | C04 | N04 | H13 | 179.8° | 180.0° |
| N04 | C07 | N05 | H6 | 180.0° | 180.0° |
| N04 | C07 | N05 | C05 | 0.6° | 0.0° |
| N02 | C06 | C05 | N01 | 179.7° | 179.5° |
| N02 | C06 | C05 | N05 | 179.6° | 179.8° |
| N02 | C06 | N01 | C01 | 0.2° | 0.5° |
| N02 | C06 | N01 | C09 | 168.2° | 179.5° |
| C06 | N02 | C03 | H5 | 179.8° | 179.9° |
| C07 | N05 | C05 | C06 | 179.6° | 179.7° |
| N05 | C07 | N04 | H13 | 179.7° | 180.0° |
| C05 | C06 | N01 | C01 | 179.5° | 180.0° |
| C05 | C06 | N01 | C09 | 11.4° | 0.0° |
| N05 | C05 | C06 | N01 | 0.7° | 0.3° |
| C05 | N05 | C07 | H6 | 179.4° | 180.0° |
| C06 | N01 | C01 | C09 | 167.9° | 180.0° |
| C06 | N01 | C01 | C02 | 136.5° | 127.9° |
| C06 | N01 | C09 | C08 | 167.8° | 162.7° |
| C06 | N01 | C01 | H1 | 103.9° | 112.3° |
| C06 | N01 | C01 | H2 | 16.9° | 8.1° |
| C06 | N01 | C09 | H7 | 12.2° | 17.3° |
| N01 | C01 | C02 | H1 | 119.6° | 119.8° |
| N01 | C01 | C02 | H2 | 119.6° | 119.9° |
| C01 | N01 | C09 | C08 | 24.0° | 17.3° |
| N01 | C01 | C02 | S01 | 63.7° | 64.2° |
| N01 | C01 | H1 | H2 | 121.1° | 120.5° |
| N01 | C01 | C02 | H3 | 175.9° | 55.4° |
| N01 | C01 | C02 | H4 | 56.7° | 176.2° |
| C01 | N01 | C09 | H7 | 156.0° | 162.8° |
| C09 | N01 | C01 | C02 | 55.7° | 52.0° |
| N01 | C09 | C08 | H7 | 180.0° | 179.9° |
| N01 | C09 | C08 | C10 | 178.1° | 179.4° |
| N01 | C09 | C08 | S01 | 0.6° | 0.5° |
| C09 | N01 | C01 | H1 | 64.0° | 67.8° |
| C09 | N01 | C01 | H2 | 175.3° | 171.9° |
| C01 | C02 | S01 | C08 | 40.7° | 46.2° |
| C01 | C02 | S01 | H3 | 120.4° | 119.5° |
| C01 | C02 | S01 | H4 | 120.4° | 119.6° |
| C02 | C01 | H1 | H2 | 121.1° | 120.3° |
| C01 | C02 | H3 | H4 | 118.8° | 120.8° |
| C09 | C08 | C10 | S01 | 178.8° | 180.0° |
| C09 | C08 | C10 | N06 | 141.6° | 180.0° |
| C09 | C08 | C10 | C12 | 33.8° | 0.3° |
| C09 | C08 | S01 | C02 | 9.9° | 15.9° |
| C08 | C10 | N06 | C13 | 3.3° | 0.0° |
| C08 | C10 | N06 | C12 | 175.8° | 179.7° |
| C08 | C10 | N06 | C11 | 177.0° | 180.0° |
| C08 | C10 | C12 | N07 | 177.5° | 180.0° |
| C10 | C08 | S01 | C02 | 169.1° | 164.1° |
| C10 | C08 | C09 | H7 | 1.9° | 0.5° |
| C08 | C10 | C12 | H9 | 2.5° | 0.1° |
| S01 | C08 | C10 | N06 | 39.5° | 0.0° |
| S01 | C08 | C10 | C12 | 145.1° | 179.7° |
| C08 | S01 | C02 | H3 | 161.1° | 73.3° |
| C08 | S01 | C02 | H4 | 79.7° | 165.8° |
| S01 | C08 | C09 | H7 | 179.4° | 179.6° |
| C13 | N06 | C10 | C11 | 179.6° | 179.9° |
| C13 | N06 | C10 | C12 | 179.1° | 179.8° |
| C13 | N06 | C11 | N07 | 179.2° | 179.9° |
| C13 | N06 | C11 | H8 | 0.7° | 0.1° |
| N06 | C13 | H10 | H11 | 120.0° | 120.0° |
| N06 | C13 | H10 | H12 | 120.0° | 119.9° |
| N06 | C13 | H11 | H12 | 120.0° | 119.9° |
| N06 | C10 | C12 | N07 | 1.0° | 0.3° |
| C10 | N06 | C11 | N07 | 1.1° | 0.2° |
| C10 | N06 | C11 | H8 | 178.9° | 179.9° |
| N06 | C10 | C12 | H9 | 179.0° | 179.8° |
| C10 | N06 | C13 | H10 | 180.0° | 89.9° |
| C10 | N06 | C13 | H11 | 60.0° | 150.0° |
| C10 | N06 | C13 | H12 | 60.0° | 30.0° |
| C12 | C10 | N06 | C11 | 1.3° | 0.3° |
| C10 | C12 | N07 | H9 | 180.0° | 179.9° |
| C10 | C12 | N07 | C11 | 0.3° | 0.1° |
| N06 | C11 | N07 | C12 | 0.5° | 0.0° |
| N06 | C11 | N07 | H8 | 180.0° | 179.9° |
| C11 | N06 | C13 | H10 | 0.4° | 90.0° |
| C11 | N06 | C13 | H11 | 120.4° | 30.1° |
| C11 | N06 | C13 | H12 | 119.6° | 150.0° |
| C12 | N07 | C11 | H8 | 179.6° | 180.0° |
| C11 | N07 | C12 | H9 | 179.7° | 179.9° |
| S01 | C02 | C01 | H1 | 55.9° | 55.6° |
| S01 | C02 | C01 | H2 | 176.6° | 175.9° |
| S01 | C02 | H3 | H4 | 118.8° | 120.9° |
| H1 | C01 | C02 | H3 | 64.5° | 175.1° |
| H1 | C01 | C02 | H4 | 176.3° | 64.0° |
| H2 | C01 | C02 | H3 | 56.2° | 64.6° |
| H2 | C01 | C02 | H4 | 63.0° | 56.3° |
| H6 | C07 | N04 | H13 | 0.3° | 0.0° |
| H10 | C13 | H11 | H12 | 120.0° | 120.0° |
