HR0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| N17 | C16 | trip | 1.14Å | 1.13Å | |
| C16 | C15 | sing | 1.43Å | 1.51Å | |
| C2 | C15 | sing | 1.41Å | 1.40Å | Aromatic |
| C2 | N3 | doub | 1.30Å | 1.35Å | Aromatic |
| C15 | C14 | doub | 1.41Å | 1.38Å | Aromatic |
| N3 | N4 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | N4 | sing | 1.36Å | 1.31Å | Aromatic |
| C14 | N13 | sing | 1.34Å | 1.34Å | Aromatic |
| N4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| N13 | C11 | doub | 1.32Å | 1.30Å | Aromatic |
| C5 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| C5 | C10 | doub | 1.41Å | 1.34Å | Aromatic |
| N6 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.45Å | Aromatic |
| C11 | O12 | sing | 1.35Å | 1.38Å | |
| C10 | C9 | sing | 1.40Å | 1.43Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H71 | sing | 1.08Å | 1.08Å | |
| C8 | H81 | sing | 1.08Å | 1.08Å | |
| C9 | H91 | sing | 1.08Å | 1.08Å | |
| O12 | H121 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C15 | 128.5° | 125.7° |
| C1 | C2 | N3 | 122.0° | 125.6° |
| C2 | C1 | H11 | 109.5° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| N17 | C16 | C15 | 179.5° | 179.9° |
| C16 | C15 | C2 | 130.1° | 126.5° |
| C16 | C15 | C14 | 124.6° | 126.5° |
| C15 | C2 | N3 | 109.4° | 108.7° |
| C2 | C15 | C14 | 105.2° | 107.0° |
| C2 | N3 | N4 | 106.0° | 109.4° |
| C15 | C14 | N4 | 109.1° | 106.6° |
| C15 | C14 | N13 | 129.7° | 131.2° |
| N3 | N4 | C14 | 110.1° | 108.3° |
| N3 | N4 | C5 | 125.3° | 131.6° |
| N4 | C14 | N13 | 121.1° | 122.3° |
| C14 | N4 | C5 | 124.6° | 120.1° |
| C14 | N13 | C11 | 117.4° | 121.9° |
| N4 | C5 | N6 | 121.4° | 121.5° |
| N4 | C5 | C10 | 115.7° | 118.3° |
| N13 | C11 | C10 | 123.0° | 118.8° |
| N13 | C11 | O12 | 112.9° | 120.6° |
| N6 | C5 | C10 | 122.9° | 120.1° |
| C5 | N6 | C7 | 122.0° | 121.5° |
| C5 | C10 | C11 | 118.1° | 118.6° |
| C5 | C10 | C9 | 117.0° | 119.4° |
| N6 | C7 | C8 | 118.7° | 121.6° |
| N6 | C7 | H71 | 120.7° | 119.2° |
| C10 | C11 | O12 | 124.1° | 120.6° |
| C11 | C10 | C9 | 124.8° | 122.0° |
| C11 | O12 | H121 | 109.5° | 114.0° |
| C10 | C9 | C8 | 119.6° | 117.9° |
| C10 | C9 | H91 | 120.2° | 121.1° |
| C7 | C8 | C9 | 119.9° | 119.5° |
| C8 | C7 | H71 | 120.7° | 119.2° |
| C7 | C8 | H81 | 120.0° | 120.2° |
| C9 | C8 | H81 | 120.1° | 120.3° |
| C8 | C9 | H91 | 120.2° | 121.0° |
| H11 | C1 | H12 | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C15 | C16 | 3.8° | 0.1° |
| C1 | C2 | C15 | N3 | 177.1° | 180.0° |
| C1 | C2 | C15 | C14 | 179.8° | 180.0° |
| C1 | C2 | N3 | N4 | 179.5° | 180.0° |
| C2 | C1 | H11 | H12 | 120.0° | 120.0° |
| C2 | C1 | H11 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| N17 | C16 | C15 | C2 | 179.7° | 96.2° |
| N17 | C16 | C15 | C14 | 4.5° | 84.0° |
| C16 | C15 | C2 | C14 | 176.4° | 179.9° |
| C16 | C15 | C2 | N3 | 179.1° | 179.9° |
| C16 | C15 | C14 | N4 | 178.9° | 179.9° |
| C16 | C15 | C14 | N13 | 1.5° | 0.1° |
| C15 | C2 | N3 | N4 | 2.2° | 0.1° |
| C2 | C15 | C14 | N4 | 2.2° | 0.0° |
| C2 | C15 | C14 | N13 | 178.2° | 180.0° |
| C15 | C2 | C1 | H11 | 176.7° | 90.0° |
| C15 | C2 | C1 | H12 | 56.8° | 150.1° |
| C15 | C2 | C1 | H13 | 63.2° | 30.0° |
| N3 | C2 | C15 | C14 | 2.7° | 0.1° |
| C2 | N3 | N4 | C14 | 0.8° | 0.1° |
| C2 | N3 | N4 | C5 | 179.4° | 179.8° |
| N3 | C2 | C1 | H11 | 0.0° | 90.0° |
| N3 | C2 | C1 | H12 | 120.0° | 30.0° |
| N3 | C2 | C1 | H13 | 120.0° | 150.0° |
| C15 | C14 | N4 | N3 | 1.0° | 0.0° |
| C15 | C14 | N4 | N13 | 179.6° | 180.0° |
| C15 | C14 | N4 | C5 | 178.9° | 179.8° |
| C15 | C14 | N13 | C11 | 179.1° | 179.7° |
| N3 | N4 | C14 | C5 | 179.9° | 179.7° |
| N3 | N4 | C14 | N13 | 179.4° | 180.0° |
| N3 | N4 | C5 | N6 | 0.0° | 0.3° |
| N3 | N4 | C5 | C10 | 179.4° | 179.6° |
| N4 | C14 | N13 | C11 | 0.5° | 0.3° |
| C14 | N4 | C5 | N6 | 179.9° | 180.0° |
| C14 | N4 | C5 | C10 | 0.4° | 0.0° |
| N13 | C14 | N4 | C5 | 0.7° | 0.2° |
| C14 | N13 | C11 | C10 | 0.9° | 0.0° |
| C14 | N13 | C11 | O12 | 179.3° | 180.0° |
| N4 | C5 | N6 | C10 | 179.4° | 180.0° |
| N4 | C5 | N6 | C7 | 179.7° | 180.0° |
| N4 | C5 | C10 | C11 | 1.7° | 0.3° |
| N4 | C5 | C10 | C9 | 179.7° | 179.9° |
| N13 | C11 | C10 | C5 | 2.0° | 0.3° |
| N13 | C11 | C10 | O12 | 178.3° | 180.0° |
| N13 | C11 | C10 | C9 | 179.8° | 179.9° |
| N13 | C11 | O12 | H121 | 0.0° | 0.1° |
| N6 | C5 | C10 | C11 | 178.9° | 179.7° |
| N6 | C5 | C10 | C9 | 0.9° | 0.1° |
| C5 | N6 | C7 | C8 | 0.1° | 0.2° |
| C5 | N6 | C7 | H71 | 179.9° | 179.7° |
| C10 | C5 | N6 | C7 | 0.3° | 0.0° |
| C5 | C10 | C11 | C9 | 177.8° | 179.6° |
| C5 | C10 | C11 | O12 | 179.7° | 179.7° |
| C5 | C10 | C9 | C8 | 1.1° | 0.3° |
| C5 | C10 | C9 | H91 | 179.0° | 179.8° |
| N6 | C7 | C8 | H71 | 180.0° | 179.5° |
| N6 | C7 | C8 | C9 | 0.1° | 0.5° |
| N6 | C7 | C8 | H81 | 179.9° | 179.5° |
| C11 | C10 | C9 | C8 | 178.9° | 180.0° |
| C11 | C10 | C9 | H91 | 1.1° | 0.1° |
| C10 | C11 | O12 | H121 | 178.4° | 180.0° |
| O12 | C11 | C10 | C9 | 1.9° | 0.0° |
| C10 | C9 | C8 | C7 | 0.7° | 0.5° |
| C10 | C9 | C8 | H91 | 180.0° | 179.9° |
| C10 | C9 | C8 | H81 | 179.3° | 179.4° |
| C7 | C8 | C9 | H81 | 180.0° | 180.0° |
| C7 | C8 | C9 | H91 | 179.3° | 179.6° |
| C9 | C8 | C7 | H71 | 179.9° | 180.0° |
| H11 | C1 | H12 | H13 | 120.0° | 120.0° |
| H71 | C7 | C8 | H81 | 0.1° | 0.0° |
| H81 | C8 | C9 | H91 | 0.7° | 0.5° |
