HVE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.47Å | 1.48Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C8 | C3 | sing | 1.53Å | 1.52Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C7 | N6 | sing | 1.47Å | 1.47Å | |
| C11 | N10 | doub | 1.32Å | 1.35Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.34Å | Aromatic |
| N10 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| N12 | C13 | doub | 1.33Å | 1.35Å | Aromatic |
| N6 | C9 | sing | 1.38Å | 1.41Å | |
| N6 | C5 | sing | 1.47Å | 1.47Å | |
| C9 | C17 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C17 | sing | 1.41Å | 1.40Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.46Å | 1.42Å | Aromatic |
| N14 | C15 | sing | 1.37Å | 1.36Å | Aromatic |
| C16 | C15 | doub | 1.34Å | 1.36Å | Aromatic |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C2 | H23 | sing | 1.09Å | 1.10Å | |
| C3 | H24 | sing | 1.09Å | 1.10Å | |
| C5 | H27 | sing | 1.09Å | 1.10Å | |
| C5 | H28 | sing | 1.09Å | 1.10Å | |
| C7 | H30 | sing | 1.09Å | 1.10Å | |
| C7 | H29 | sing | 1.09Å | 1.10Å | |
| C8 | H31 | sing | 1.09Å | 1.10Å | |
| C8 | H32 | sing | 1.09Å | 1.10Å | |
| C11 | H33 | sing | 1.08Å | 1.08Å | |
| C15 | H34 | sing | 1.08Å | 1.08Å | |
| C16 | H35 | sing | 1.08Å | 1.08Å | |
| N1 | H19 | sing | 1.01Å | 1.00Å | |
| N1 | H20 | sing | 1.01Å | 1.00Å | |
| C4 | H26 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å | |
| N14 | H21 | sing | 0.97Å | 1.00Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C2 | C3 | 111.4° | 109.4° |
| N1 | C2 | H22 | 109.0° | 109.5° |
| N1 | C2 | H23 | 109.0° | 109.5° |
| C2 | N1 | H19 | 109.5° | 109.5° |
| C2 | N1 | H20 | 109.5° | 109.5° |
| C2 | N1 | H1 | 109.5° | 109.4° |
| C2 | C3 | C8 | 111.3° | 109.5° |
| C2 | C3 | C4 | 113.3° | 109.5° |
| C3 | C2 | H22 | 109.0° | 109.5° |
| C3 | C2 | H23 | 109.0° | 109.4° |
| C2 | C3 | H24 | 107.6° | 109.5° |
| C3 | C8 | C7 | 110.7° | 109.3° |
| C8 | C3 | C4 | 109.0° | 109.2° |
| C8 | C3 | H24 | 107.8° | 109.5° |
| C3 | C8 | H31 | 109.2° | 109.5° |
| C3 | C8 | H32 | 109.1° | 109.5° |
| C8 | C7 | N6 | 110.3° | 109.5° |
| C8 | C7 | H30 | 109.2° | 109.5° |
| C8 | C7 | H29 | 109.3° | 109.5° |
| C7 | C8 | H31 | 109.2° | 109.5° |
| C7 | C8 | H32 | 109.2° | 109.5° |
| C3 | C4 | C5 | 110.6° | 109.3° |
| C4 | C3 | H24 | 107.7° | 109.6° |
| C3 | C4 | H26 | 109.2° | 109.5° |
| C3 | C4 | H25 | 109.2° | 109.5° |
| C4 | C5 | N6 | 110.4° | 109.5° |
| C4 | C5 | H27 | 109.3° | 109.5° |
| C4 | C5 | H28 | 109.3° | 109.4° |
| C5 | C4 | H26 | 109.2° | 109.5° |
| C5 | C4 | H25 | 109.2° | 109.5° |
| C7 | N6 | C9 | 119.4° | 111.0° |
| C7 | N6 | C5 | 109.2° | 111.2° |
| N6 | C7 | H30 | 109.3° | 109.5° |
| N6 | C7 | H29 | 109.2° | 109.5° |
| N10 | C11 | N12 | 127.8° | 122.7° |
| C11 | N10 | C9 | 119.3° | 121.0° |
| N10 | C11 | H33 | 116.1° | 118.6° |
| C11 | N12 | C13 | 112.3° | 120.7° |
| N12 | C11 | H33 | 116.1° | 118.7° |
| N10 | C9 | N6 | 115.9° | 120.8° |
| N10 | C9 | C17 | 117.8° | 118.3° |
| N12 | C13 | C17 | 125.9° | 118.5° |
| N12 | C13 | N14 | 126.8° | 134.3° |
| C9 | N6 | C5 | 124.2° | 111.0° |
| N6 | C9 | C17 | 126.2° | 120.9° |
| N6 | C5 | H27 | 109.2° | 109.5° |
| N6 | C5 | H28 | 109.2° | 109.5° |
| C9 | C17 | C13 | 116.8° | 118.7° |
| C9 | C17 | C16 | 137.3° | 135.1° |
| C17 | C13 | N14 | 107.3° | 107.2° |
| C13 | C17 | C16 | 105.9° | 106.2° |
| C13 | N14 | C15 | 110.4° | 110.0° |
| C13 | N14 | H21 | 124.8° | 125.0° |
| C17 | C16 | C15 | 108.5° | 106.8° |
| C17 | C16 | H35 | 125.8° | 126.6° |
| N14 | C15 | C16 | 107.8° | 109.8° |
| N14 | C15 | H34 | 126.1° | 125.1° |
| C15 | N14 | H21 | 124.8° | 125.0° |
| C16 | C15 | H34 | 126.1° | 125.1° |
| C15 | C16 | H35 | 125.8° | 126.6° |
| H22 | C2 | H23 | 109.5° | 109.5° |
| H27 | C5 | H28 | 109.4° | 109.5° |
| H30 | C7 | H29 | 109.5° | 109.5° |
| H31 | C8 | H32 | 109.4° | 109.5° |
| H19 | N1 | H20 | 109.5° | 109.5° |
| H19 | N1 | H1 | 109.5° | 109.5° |
| H20 | N1 | H1 | 109.4° | 109.5° |
| H26 | C4 | H25 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C3 | H22 | 120.3° | 120.0° |
| N1 | C2 | C3 | H23 | 120.3° | 120.0° |
| N1 | C2 | C3 | C8 | 167.8° | 65.3° |
| N1 | C2 | C3 | C4 | 68.9° | 175.0° |
| N1 | C2 | H22 | H23 | 119.1° | 120.0° |
| N1 | C2 | C3 | H24 | 50.0° | 54.8° |
| C2 | N1 | H19 | H20 | 120.0° | 120.0° |
| C2 | N1 | H19 | H1 | 120.0° | 119.9° |
| C2 | N1 | H20 | H1 | 120.0° | 120.0° |
| C2 | C3 | C8 | C4 | 125.7° | 119.9° |
| C2 | C3 | C8 | H24 | 117.7° | 120.1° |
| C2 | C3 | C8 | C7 | 179.9° | 62.2° |
| C2 | C3 | C4 | H24 | 118.8° | 120.1° |
| C2 | C3 | C4 | C5 | 178.7° | 62.2° |
| C3 | C2 | H22 | H23 | 119.1° | 120.0° |
| C2 | C3 | C8 | H31 | 59.9° | 57.7° |
| C2 | C3 | C8 | H32 | 59.7° | 177.8° |
| C3 | C2 | N1 | H19 | 180.0° | 60.0° |
| C3 | C2 | N1 | H20 | 60.0° | 60.0° |
| C2 | C3 | C4 | H26 | 61.2° | 177.8° |
| C2 | C3 | C4 | H25 | 58.5° | 57.7° |
| C3 | C2 | N1 | H1 | 60.0° | 180.0° |
| C3 | C8 | C7 | H31 | 120.2° | 119.9° |
| C3 | C8 | C7 | H32 | 120.2° | 120.0° |
| C8 | C3 | C4 | H24 | 116.6° | 120.0° |
| C8 | C3 | C4 | C5 | 54.1° | 57.7° |
| C3 | C8 | C7 | N6 | 59.2° | 59.2° |
| C8 | C3 | C2 | H22 | 71.9° | 54.7° |
| C8 | C3 | C2 | H23 | 47.5° | 174.7° |
| C3 | C8 | C7 | H30 | 179.4° | 60.8° |
| C3 | C8 | C7 | H29 | 60.9° | 179.2° |
| C3 | C8 | H31 | H32 | 119.4° | 120.1° |
| C8 | C3 | C4 | H26 | 174.3° | 62.3° |
| C8 | C3 | C4 | H25 | 66.0° | 177.6° |
| C7 | C8 | C3 | C4 | 54.4° | 57.7° |
| C8 | C7 | N6 | H30 | 120.1° | 120.0° |
| C8 | C7 | N6 | H29 | 120.2° | 120.0° |
| C8 | C7 | N6 | C9 | 89.2° | 174.2° |
| C8 | C7 | N6 | C5 | 62.2° | 61.8° |
| C7 | C8 | C3 | H24 | 62.2° | 177.7° |
| C8 | C7 | H30 | H29 | 119.6° | 120.0° |
| C7 | C8 | H31 | H32 | 119.5° | 120.1° |
| C3 | C4 | C5 | H26 | 120.2° | 120.0° |
| C3 | C4 | C5 | H25 | 120.2° | 120.0° |
| C3 | C4 | C5 | N6 | 58.7° | 59.2° |
| C4 | C3 | C2 | H22 | 51.4° | 65.0° |
| C4 | C3 | C2 | H23 | 170.8° | 55.0° |
| C3 | C4 | C5 | H27 | 61.4° | 179.2° |
| C3 | C4 | C5 | H28 | 178.9° | 60.8° |
| C4 | C3 | C8 | H31 | 65.8° | 177.6° |
| C4 | C3 | C8 | H32 | 174.6° | 62.3° |
| C3 | C4 | H26 | H25 | 119.5° | 120.1° |
| C4 | C5 | N6 | C7 | 62.0° | 61.8° |
| C4 | C5 | N6 | C9 | 87.7° | 174.2° |
| C4 | C5 | N6 | H27 | 120.2° | 120.0° |
| C4 | C5 | N6 | H28 | 120.2° | 120.0° |
| C5 | C4 | C3 | H24 | 62.5° | 177.7° |
| C4 | C5 | H27 | H28 | 119.6° | 120.0° |
| C5 | C4 | H26 | H25 | 119.4° | 120.1° |
| C7 | N6 | C9 | N10 | 23.8° | 0.0° |
| C7 | N6 | C9 | C5 | 146.9° | 124.2° |
| C7 | N6 | C9 | C17 | 155.8° | 180.0° |
| C7 | N6 | C5 | H27 | 58.1° | 178.2° |
| C7 | N6 | C5 | H28 | 177.8° | 58.2° |
| N6 | C7 | H30 | H29 | 119.6° | 120.0° |
| N6 | C7 | C8 | H31 | 61.0° | 179.1° |
| N6 | C7 | C8 | H32 | 179.4° | 60.8° |
| N10 | C11 | N12 | H33 | 180.0° | 179.7° |
| N10 | C11 | N12 | C13 | 0.1° | 0.0° |
| C11 | N10 | C9 | N6 | 179.5° | 180.0° |
| C11 | N10 | C9 | C17 | 0.2° | 0.0° |
| N12 | C11 | N10 | C9 | 0.1° | 0.0° |
| C11 | N12 | C13 | C17 | 0.1° | 0.0° |
| C11 | N12 | C13 | N14 | 179.5° | 180.0° |
| N10 | C9 | N6 | C17 | 179.7° | 180.0° |
| N10 | C9 | N6 | C5 | 170.8° | 124.2° |
| N10 | C9 | C17 | C13 | 0.3° | 0.0° |
| N10 | C9 | C17 | C16 | 179.7° | 180.0° |
| C9 | N10 | C11 | H33 | 179.9° | 179.7° |
| N12 | C13 | C17 | C9 | 0.2° | 0.0° |
| N12 | C13 | C17 | N14 | 179.5° | 180.0° |
| N12 | C13 | C17 | C16 | 179.8° | 180.0° |
| N12 | C13 | N14 | C15 | 180.0° | 180.0° |
| C13 | N12 | C11 | H33 | 179.9° | 179.7° |
| N12 | C13 | N14 | H21 | 0.0° | 0.1° |
| N6 | C9 | C17 | C13 | 179.4° | 180.0° |
| N6 | C9 | C17 | C16 | 0.6° | 0.0° |
| C9 | N6 | C5 | H27 | 152.1° | 54.2° |
| C9 | N6 | C5 | H28 | 32.4° | 65.9° |
| C9 | N6 | C7 | H30 | 30.9° | 65.8° |
| C9 | N6 | C7 | H29 | 150.6° | 54.2° |
| C5 | N6 | C9 | C17 | 8.9° | 55.8° |
| N6 | C5 | H27 | H28 | 119.5° | 120.0° |
| C5 | N6 | C7 | H30 | 177.6° | 58.2° |
| C5 | N6 | C7 | H29 | 57.9° | 178.2° |
| N6 | C5 | C4 | H26 | 178.9° | 60.8° |
| N6 | C5 | C4 | H25 | 61.5° | 179.1° |
| C9 | C17 | C13 | C16 | 180.0° | 180.0° |
| C9 | C17 | C13 | N14 | 179.7° | 180.0° |
| C9 | C17 | C16 | C15 | 179.9° | 180.0° |
| C9 | C17 | C16 | H35 | 0.1° | 0.0° |
| C17 | C13 | N14 | C15 | 0.6° | 0.0° |
| C13 | C17 | C16 | C15 | 0.1° | 0.0° |
| C13 | C17 | C16 | H35 | 179.9° | 180.0° |
| C17 | C13 | N14 | H21 | 179.5° | 179.9° |
| N14 | C13 | C17 | C16 | 0.3° | 0.0° |
| C13 | N14 | C15 | H21 | 180.0° | 179.9° |
| C13 | N14 | C15 | C16 | 0.6° | 0.0° |
| C13 | N14 | C15 | H34 | 179.4° | 180.0° |
| C17 | C16 | C15 | N14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H35 | 180.0° | 180.0° |
| C17 | C16 | C15 | H34 | 179.6° | 180.0° |
| N14 | C15 | C16 | H34 | 180.0° | 179.9° |
| N14 | C15 | C16 | H35 | 179.6° | 180.0° |
| C16 | C15 | N14 | H21 | 179.4° | 179.9° |
| H22 | C2 | C3 | H24 | 170.3° | 174.8° |
| H22 | C2 | N1 | H19 | 59.7° | 180.0° |
| H22 | C2 | N1 | H20 | 60.3° | 60.0° |
| H22 | C2 | N1 | H1 | 179.7° | 60.0° |
| H23 | C2 | C3 | H24 | 70.3° | 65.1° |
| H23 | C2 | N1 | H19 | 59.7° | 59.9° |
| H23 | C2 | N1 | H20 | 179.7° | 180.0° |
| H23 | C2 | N1 | H1 | 60.3° | 60.0° |
| H24 | C3 | C8 | H31 | 177.6° | 62.4° |
| H24 | C3 | C8 | H32 | 58.0° | 57.7° |
| H24 | C3 | C4 | H26 | 57.7° | 57.7° |
| H24 | C3 | C4 | H25 | 177.3° | 62.4° |
| H27 | C5 | C4 | H26 | 58.7° | 59.2° |
| H27 | C5 | C4 | H25 | 178.4° | 60.9° |
| H28 | C5 | C4 | H26 | 61.0° | 179.2° |
| H28 | C5 | C4 | H25 | 58.7° | 59.2° |
| H30 | C7 | C8 | H31 | 59.2° | 59.1° |
| H30 | C7 | C8 | H32 | 60.4° | 179.2° |
| H29 | C7 | C8 | H31 | 178.9° | 60.9° |
| H29 | C7 | C8 | H32 | 59.3° | 59.2° |
| H34 | C15 | C16 | H35 | 0.4° | 0.1° |
| H34 | C15 | N14 | H21 | 0.6° | 0.1° |
| H19 | N1 | H20 | H1 | 120.0° | 120.0° |
