IHR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C08 | N07 | sing | 1.47Å | 1.46Å | |
| C08 | C10 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.52Å | |
| N07 | C06 | sing | 1.38Å | 1.45Å | |
| N04 | N03 | sing | 1.29Å | 1.36Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.36Å | Aromatic |
| N03 | C02 | sing | 1.35Å | 1.35Å | Aromatic |
| C05 | C06 | sing | 1.46Å | 1.42Å | Aromatic |
| C05 | C14 | sing | 1.48Å | 1.39Å | Aromatic |
| C06 | N11 | doub | 1.33Å | 1.34Å | Aromatic |
| C10 | C09 | sing | 1.53Å | 1.53Å | |
| C02 | C14 | doub | 1.38Å | 1.46Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.54Å | |
| N11 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | N13 | sing | 1.35Å | 1.37Å | Aromatic |
| C12 | N13 | doub | 1.31Å | 1.33Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C01 | H4 | sing | 1.09Å | 1.10Å | |
| C01 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| N03 | H10 | sing | 0.97Å | 1.00Å | |
| N07 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N07 | C08 | C10 | 114.1° | 117.5° |
| N07 | C08 | C09 | 114.6° | 117.4° |
| C08 | N07 | C06 | 120.1° | 120.0° |
| N07 | C08 | H6 | 119.1° | 115.6° |
| C08 | N07 | H11 | 106.7° | 120.0° |
| C10 | C08 | C09 | 60.2° | 60.0° |
| C08 | C10 | C09 | 59.7° | 60.0° |
| C08 | C10 | H1 | 120.1° | 117.5° |
| C08 | C10 | H2 | 120.0° | 117.5° |
| C10 | C08 | H6 | 117.6° | 117.5° |
| C08 | C09 | C10 | 60.0° | 60.0° |
| C09 | C08 | H6 | 117.8° | 117.5° |
| C08 | C09 | H7 | 120.0° | 117.5° |
| C08 | C09 | H8 | 120.0° | 117.5° |
| N07 | C06 | C05 | 117.2° | 121.2° |
| N07 | C06 | N11 | 122.4° | 121.3° |
| C06 | N07 | H11 | 106.8° | 120.0° |
| N03 | N04 | C05 | 110.1° | 110.7° |
| N04 | N03 | C02 | 108.2° | 111.9° |
| N04 | N03 | H10 | 125.9° | 124.0° |
| N04 | C05 | C06 | 134.5° | 137.1° |
| N04 | C05 | C14 | 108.8° | 106.1° |
| N03 | C02 | C14 | 108.6° | 106.9° |
| N03 | C02 | C01 | 125.5° | 126.5° |
| C02 | N03 | H10 | 125.9° | 124.0° |
| C06 | C05 | C14 | 116.7° | 116.8° |
| C05 | C06 | N11 | 120.5° | 117.6° |
| C05 | C14 | C02 | 104.2° | 104.3° |
| C05 | C14 | N13 | 120.3° | 118.1° |
| C06 | N11 | C12 | 121.0° | 122.4° |
| C09 | C10 | H1 | 120.1° | 117.5° |
| C09 | C10 | H2 | 120.0° | 117.5° |
| C10 | C09 | H7 | 120.0° | 117.5° |
| C10 | C09 | H8 | 120.0° | 117.5° |
| C14 | C02 | C01 | 125.9° | 126.5° |
| C02 | C14 | N13 | 135.5° | 137.6° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C02 | C01 | H4 | 109.5° | 109.5° |
| C02 | C01 | H5 | 109.5° | 109.5° |
| N11 | C12 | N13 | 121.0° | 124.3° |
| N11 | C12 | H9 | 119.5° | 117.8° |
| C14 | N13 | C12 | 120.4° | 120.7° |
| N13 | C12 | H9 | 119.5° | 117.8° |
| H1 | C10 | H2 | 109.5° | 115.6° |
| H3 | C01 | H4 | 109.4° | 109.4° |
| H3 | C01 | H5 | 109.4° | 109.5° |
| H4 | C01 | H5 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N07 | C08 | C10 | C09 | 105.6° | 107.4° |
| N07 | C08 | C10 | H6 | 146.6° | 145.0° |
| N07 | C08 | C09 | H6 | 147.6° | 145.0° |
| C08 | N07 | C06 | H11 | 121.5° | 179.9° |
| C08 | N07 | C06 | C05 | 180.0° | 179.9° |
| C08 | N07 | C06 | N11 | 1.2° | 0.0° |
| N07 | C08 | C10 | H1 | 3.8° | 0.1° |
| N07 | C08 | C10 | H2 | 145.0° | 145.1° |
| N07 | C08 | C09 | H7 | 145.7° | 0.1° |
| N07 | C08 | C09 | H8 | 4.7° | 145.1° |
| C10 | C08 | C09 | H6 | 107.6° | 107.5° |
| C10 | C08 | N07 | C06 | 128.1° | 155.0° |
| C08 | C10 | C09 | H1 | 109.4° | 107.5° |
| C08 | C10 | C09 | H2 | 109.4° | 107.5° |
| C08 | C10 | H1 | H2 | 144.9° | 145.7° |
| C10 | C08 | C09 | H7 | 109.5° | 107.4° |
| C10 | C08 | C09 | H8 | 109.5° | 107.4° |
| C10 | C08 | N07 | H11 | 110.4° | 24.9° |
| C09 | C08 | N07 | C06 | 61.3° | 136.4° |
| C08 | C09 | H7 | H8 | 144.7° | 145.8° |
| C09 | C08 | N07 | H11 | 177.2° | 43.7° |
| N07 | C06 | C05 | N04 | 2.0° | 0.7° |
| N07 | C06 | C05 | N11 | 178.8° | 179.9° |
| N07 | C06 | C05 | C14 | 178.9° | 180.0° |
| N07 | C06 | N11 | C12 | 178.4° | 180.0° |
| C06 | N07 | C08 | H6 | 85.9° | 9.3° |
| N04 | N03 | C02 | H10 | 180.0° | 179.9° |
| N03 | N04 | C05 | C06 | 179.5° | 179.8° |
| N03 | N04 | C05 | C14 | 0.4° | 0.5° |
| N04 | N03 | C02 | C14 | 0.5° | 0.0° |
| N04 | N03 | C02 | C01 | 179.5° | 179.7° |
| C05 | N04 | N03 | C02 | 0.6° | 0.4° |
| N04 | C05 | C06 | C14 | 179.0° | 179.3° |
| N04 | C05 | C06 | N11 | 179.1° | 179.3° |
| N04 | C05 | C14 | C02 | 0.2° | 0.5° |
| N04 | C05 | C14 | N13 | 179.8° | 179.6° |
| C05 | N04 | N03 | H10 | 179.5° | 179.7° |
| N03 | C02 | C14 | C05 | 0.2° | 0.3° |
| N03 | C02 | C14 | C01 | 179.9° | 179.7° |
| N03 | C02 | C14 | N13 | 179.8° | 179.8° |
| N03 | C02 | C01 | H3 | 90.0° | 90.3° |
| N03 | C02 | C01 | H4 | 150.0° | 29.7° |
| N03 | C02 | C01 | H5 | 30.0° | 149.7° |
| C06 | C05 | C14 | C02 | 179.4° | 180.0° |
| C05 | C06 | N11 | C12 | 0.4° | 0.1° |
| C06 | C05 | C14 | N13 | 0.6° | 0.1° |
| C05 | C06 | N07 | H11 | 58.5° | 0.0° |
| C14 | C05 | C06 | N11 | 0.1° | 0.1° |
| C05 | C14 | C02 | N13 | 180.0° | 179.9° |
| C05 | C14 | C02 | C01 | 179.7° | 180.0° |
| C05 | C14 | N13 | C12 | 0.6° | 0.1° |
| C06 | N11 | C12 | N13 | 0.4° | 0.1° |
| C06 | N11 | C12 | H9 | 179.6° | 179.9° |
| N11 | C06 | N07 | H11 | 122.7° | 179.9° |
| C09 | C10 | H1 | H2 | 144.8° | 145.7° |
| C10 | C09 | H7 | H8 | 144.7° | 145.6° |
| C02 | C14 | N13 | C12 | 179.4° | 180.0° |
| C14 | C02 | C01 | H3 | 90.0° | 90.0° |
| C14 | C02 | C01 | H4 | 29.9° | 150.0° |
| C14 | C02 | C01 | H5 | 150.0° | 30.0° |
| C14 | C02 | N03 | H10 | 179.6° | 179.9° |
| C01 | C02 | C14 | N13 | 0.2° | 0.1° |
| C02 | C01 | H3 | H4 | 120.0° | 120.1° |
| C02 | C01 | H3 | H5 | 120.0° | 120.0° |
| C02 | C01 | H4 | H5 | 120.0° | 120.0° |
| C01 | C02 | N03 | H10 | 0.5° | 0.2° |
| N11 | C12 | N13 | C14 | 0.1° | 0.1° |
| N11 | C12 | N13 | H9 | 180.0° | 180.0° |
| C14 | N13 | C12 | H9 | 179.9° | 179.9° |
| H1 | C10 | C08 | H6 | 142.8° | 145.0° |
| H1 | C10 | C09 | H7 | 141.1° | 0.0° |
| H1 | C10 | C09 | H8 | 0.0° | 145.0° |
| H2 | C10 | C08 | H6 | 1.6° | 0.1° |
| H2 | C10 | C09 | H7 | 0.1° | 145.0° |
| H2 | C10 | C09 | H8 | 141.1° | 0.0° |
| H3 | C01 | H4 | H5 | 119.9° | 119.9° |
| H6 | C08 | C09 | H7 | 1.9° | 145.0° |
| H6 | C08 | C09 | H8 | 142.9° | 0.1° |
| H6 | C08 | N07 | H11 | 35.7° | 170.7° |
