EHD
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O18 | C14 | doub | 1.22Å | 1.32Å | |
| C14 | C15 | sing | 1.41Å | 1.34Å | Aromatic |
| C14 | N12 | sing | 1.35Å | 1.37Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.49Å | |
| C15 | C16 | doub | 1.36Å | 1.40Å | Aromatic |
| C19 | O22 | sing | 1.45Å | 1.45Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| O22 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | O23 | doub | 1.21Å | 1.31Å | |
| C20 | C21 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C21 | sing | 1.51Å | 1.49Å | |
| C17 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| C21 | O24 | sing | 1.43Å | 1.33Å | |
| C21 | C25 | sing | 1.53Å | 1.54Å | |
| O24 | H24 | sing | 0.97Å | 0.95Å | |
| C25 | C31 | sing | 1.53Å | 1.59Å | |
| C25 | H251 | sing | 1.09Å | 1.11Å | |
| C25 | H252 | sing | 1.09Å | 1.11Å | |
| C31 | H311 | sing | 1.09Å | 1.11Å | |
| C31 | H312 | sing | 1.09Å | 1.12Å | |
| C31 | H313 | sing | 1.09Å | 1.12Å | |
| N12 | C11 | sing | 1.47Å | 1.44Å | |
| N12 | C13 | sing | 1.37Å | 1.32Å | Aromatic |
| C11 | C8 | sing | 1.51Å | 1.49Å | |
| C11 | H111 | sing | 1.09Å | 1.11Å | |
| C11 | H112 | sing | 1.09Å | 1.11Å | |
| C8 | C7 | doub | 1.36Å | 1.33Å | Aromatic |
| C8 | C9 | sing | 1.40Å | 1.45Å | Aromatic |
| C7 | C6 | sing | 1.41Å | 1.41Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C6 | C5 | sing | 1.42Å | 1.42Å | Aromatic |
| C6 | C1 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | N10 | sing | 1.33Å | 1.44Å | Aromatic |
| C5 | C4 | doub | 1.41Å | 1.35Å | Aromatic |
| N10 | C9 | doub | 1.32Å | 1.32Å | Aromatic |
| C9 | C13 | sing | 1.48Å | 1.36Å | Aromatic |
| C1 | C2 | sing | 1.36Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.36Å | 1.41Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C14 | C15 | 120.3° | 119.5° |
| O18 | C14 | N12 | 122.0° | 119.6° |
| C15 | C14 | N12 | 117.7° | 120.9° |
| C14 | C15 | C19 | 112.8° | 118.2° |
| C14 | C15 | C16 | 126.1° | 119.1° |
| C14 | N12 | C11 | 122.9° | 130.9° |
| C14 | N12 | C13 | 120.9° | 120.5° |
| C19 | C15 | C16 | 121.2° | 122.6° |
| C15 | C19 | O22 | 107.1° | 110.3° |
| C15 | C19 | H191 | 113.1° | 109.3° |
| C15 | C19 | H192 | 113.1° | 109.4° |
| C15 | C16 | C17 | 113.1° | 119.3° |
| C15 | C16 | C21 | 118.6° | 122.3° |
| O22 | C19 | H191 | 113.1° | 109.3° |
| O22 | C19 | H192 | 113.1° | 109.3° |
| C19 | O22 | C20 | 122.2° | 116.9° |
| H191 | C19 | H192 | 97.4° | 109.2° |
| O22 | C20 | O23 | 119.4° | 121.8° |
| O22 | C20 | C21 | 119.0° | 116.4° |
| O23 | C20 | C21 | 121.6° | 121.8° |
| C20 | C21 | C16 | 106.0° | 109.4° |
| C20 | C21 | O24 | 108.7° | 109.5° |
| C20 | C21 | C25 | 108.7° | 109.5° |
| C17 | C16 | C21 | 128.2° | 118.4° |
| C16 | C17 | C13 | 120.8° | 120.4° |
| C16 | C17 | H17 | 119.4° | 119.8° |
| C16 | C21 | O24 | 109.5° | 109.5° |
| C16 | C21 | C25 | 115.5° | 109.4° |
| C13 | C17 | H17 | 119.8° | 119.8° |
| C17 | C13 | N12 | 121.4° | 119.8° |
| C17 | C13 | C9 | 130.0° | 130.4° |
| O24 | C21 | C25 | 108.4° | 109.5° |
| C21 | O24 | H24 | 108.7° | 106.7° |
| C21 | C25 | C31 | 110.5° | 109.4° |
| C21 | C25 | H251 | 111.8° | 109.5° |
| C21 | C25 | H252 | 111.8° | 109.5° |
| C31 | C25 | H251 | 111.8° | 109.4° |
| C31 | C25 | H252 | 111.9° | 109.5° |
| C25 | C31 | H311 | 110.5° | 109.5° |
| C25 | C31 | H312 | 111.9° | 109.5° |
| C25 | C31 | H313 | 111.9° | 109.4° |
| H251 | C25 | H252 | 98.6° | 109.5° |
| H311 | C31 | H312 | 111.8° | 109.5° |
| H311 | C31 | H313 | 111.8° | 109.5° |
| H312 | C31 | H313 | 98.5° | 109.5° |
| C11 | N12 | C13 | 116.3° | 108.6° |
| N12 | C11 | C8 | 99.0° | 106.5° |
| N12 | C11 | H111 | 116.2° | 110.0° |
| N12 | C11 | H112 | 116.2° | 110.1° |
| N12 | C13 | C9 | 108.5° | 109.8° |
| C8 | C11 | H111 | 116.2° | 110.0° |
| C8 | C11 | H112 | 116.2° | 110.1° |
| C11 | C8 | C7 | 132.6° | 132.7° |
| C11 | C8 | C9 | 108.3° | 106.8° |
| H111 | C11 | H112 | 94.2° | 110.1° |
| C7 | C8 | C9 | 119.0° | 120.5° |
| C8 | C7 | C6 | 120.9° | 118.1° |
| C8 | C7 | H7 | 116.3° | 121.0° |
| C8 | C9 | N10 | 125.1° | 120.8° |
| C8 | C9 | C13 | 107.8° | 108.2° |
| C6 | C7 | H7 | 122.8° | 120.9° |
| C7 | C6 | C5 | 117.7° | 119.1° |
| C7 | C6 | C1 | 121.6° | 121.3° |
| C5 | C6 | C1 | 120.6° | 119.6° |
| C6 | C5 | N10 | 122.8° | 120.1° |
| C6 | C5 | C4 | 119.3° | 119.0° |
| C6 | C1 | C2 | 120.2° | 119.7° |
| C6 | C1 | H1 | 121.2° | 120.1° |
| N10 | C5 | C4 | 117.8° | 120.9° |
| C5 | N10 | C9 | 114.4° | 121.5° |
| C5 | C4 | C3 | 119.7° | 119.8° |
| C5 | C4 | H4 | 117.9° | 120.1° |
| N10 | C9 | C13 | 127.1° | 131.0° |
| C2 | C1 | H1 | 118.6° | 120.2° |
| C1 | C2 | C3 | 118.8° | 120.9° |
| C1 | C2 | H2 | 119.5° | 119.6° |
| C3 | C2 | H2 | 121.8° | 119.5° |
| C2 | C3 | C4 | 121.4° | 121.1° |
| C2 | C3 | H3 | 118.8° | 119.5° |
| C4 | C3 | H3 | 119.8° | 119.5° |
| C3 | C4 | H4 | 122.4° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C14 | C15 | N12 | 179.4° | 180.0° |
| O18 | C14 | C15 | C19 | 0.7° | 0.9° |
| O18 | C14 | C15 | C16 | 179.9° | 179.2° |
| O18 | C14 | N12 | C11 | 0.3° | 0.3° |
| O18 | C14 | N12 | C13 | 179.9° | 179.7° |
| C14 | C15 | C19 | C16 | 179.4° | 179.9° |
| C14 | C15 | C19 | O22 | 141.4° | 166.1° |
| C14 | C15 | C19 | H191 | 93.4° | 73.6° |
| C14 | C15 | C19 | H192 | 16.2° | 45.9° |
| C14 | C15 | C16 | C17 | 0.2° | 0.9° |
| C14 | C15 | C16 | C21 | 179.0° | 178.8° |
| C15 | C14 | N12 | C11 | 179.0° | 179.7° |
| C15 | C14 | N12 | C13 | 0.5° | 0.3° |
| N12 | C14 | C15 | C19 | 180.0° | 179.1° |
| N12 | C14 | C15 | C16 | 0.5° | 0.8° |
| C14 | N12 | C13 | C17 | 0.2° | 0.1° |
| C14 | N12 | C11 | C13 | 179.6° | 180.0° |
| C14 | N12 | C11 | C8 | 179.7° | 180.0° |
| C14 | N12 | C11 | H111 | 54.5° | 60.8° |
| C14 | N12 | C11 | H112 | 55.0° | 60.7° |
| C14 | N12 | C13 | C9 | 179.4° | 180.0° |
| C15 | C19 | O22 | H191 | 125.2° | 120.3° |
| C15 | C19 | O22 | H192 | 125.2° | 120.3° |
| C15 | C19 | H191 | H192 | 119.1° | 119.6° |
| C15 | C19 | O22 | C20 | 35.1° | 42.3° |
| C19 | C15 | C16 | C17 | 179.2° | 179.0° |
| C19 | C15 | C16 | C21 | 0.4° | 1.2° |
| C16 | C15 | C19 | O22 | 38.0° | 14.0° |
| C16 | C15 | C19 | H191 | 87.2° | 106.3° |
| C16 | C15 | C19 | H192 | 163.3° | 134.2° |
| C15 | C16 | C21 | C20 | 38.7° | 12.2° |
| C15 | C16 | C17 | C21 | 178.6° | 179.7° |
| C15 | C16 | C17 | C13 | 1.0° | 0.5° |
| C15 | C16 | C17 | H17 | 179.0° | 179.5° |
| C15 | C16 | C21 | O24 | 155.7° | 132.2° |
| C15 | C16 | C21 | C25 | 81.7° | 107.8° |
| O22 | C19 | H191 | H192 | 119.0° | 119.5° |
| C19 | O22 | C20 | O23 | 174.4° | 121.6° |
| C19 | O22 | C20 | C21 | 4.9° | 58.4° |
| H191 | C19 | O22 | C20 | 90.2° | 78.0° |
| H192 | C19 | O22 | C20 | 160.3° | 162.6° |
| O22 | C20 | O23 | C21 | 179.3° | 180.0° |
| O22 | C20 | C21 | C16 | 42.2° | 39.9° |
| O22 | C20 | C21 | O24 | 159.7° | 159.9° |
| O22 | C20 | C21 | C25 | 82.5° | 80.0° |
| O23 | C20 | C21 | C16 | 137.1° | 140.1° |
| O23 | C20 | C21 | O24 | 19.6° | 20.1° |
| O23 | C20 | C21 | C25 | 98.2° | 100.0° |
| C20 | C21 | C16 | C17 | 139.9° | 168.1° |
| C20 | C21 | C16 | O24 | 117.0° | 120.0° |
| C20 | C21 | C16 | C25 | 120.4° | 120.0° |
| C20 | C21 | O24 | C25 | 118.0° | 120.1° |
| C20 | C21 | O24 | H24 | 180.0° | 60.1° |
| C20 | C21 | C25 | C31 | 130.3° | 60.0° |
| C20 | C21 | C25 | H251 | 104.5° | 59.9° |
| C20 | C21 | C25 | H252 | 5.0° | 179.9° |
| C16 | C17 | C13 | H17 | 179.9° | 180.0° |
| C17 | C16 | C21 | O24 | 22.9° | 48.1° |
| C17 | C16 | C21 | C25 | 99.8° | 71.9° |
| C16 | C17 | C13 | N12 | 1.0° | 0.0° |
| C16 | C17 | C13 | C9 | 180.0° | 179.9° |
| C21 | C16 | C17 | C13 | 179.6° | 179.2° |
| C21 | C16 | C17 | H17 | 0.3° | 0.8° |
| C16 | C21 | O24 | C25 | 126.7° | 120.0° |
| C16 | C21 | O24 | H24 | 64.7° | 180.0° |
| C16 | C21 | C25 | C31 | 110.8° | 179.9° |
| C16 | C21 | C25 | H251 | 14.4° | 60.0° |
| C16 | C21 | C25 | H252 | 123.9° | 60.0° |
| C17 | C13 | N12 | C11 | 179.8° | 179.9° |
| C17 | C13 | N12 | C9 | 179.2° | 179.9° |
| C17 | C13 | C9 | C8 | 179.9° | 179.8° |
| C17 | C13 | C9 | N10 | 0.1° | 0.2° |
| H17 | C17 | C13 | N12 | 178.9° | 180.0° |
| H17 | C17 | C13 | C9 | 0.0° | 0.1° |
| O24 | C21 | C25 | C31 | 12.4° | 60.1° |
| O24 | C21 | C25 | H251 | 137.6° | 180.0° |
| O24 | C21 | C25 | H252 | 112.9° | 60.0° |
| C25 | C21 | O24 | H24 | 62.1° | 60.1° |
| C21 | C25 | C31 | H251 | 125.2° | 120.0° |
| C21 | C25 | C31 | H252 | 125.2° | 120.0° |
| C21 | C25 | H251 | H252 | 117.7° | 120.0° |
| C21 | C25 | C31 | H311 | 180.0° | 180.0° |
| C21 | C25 | C31 | H312 | 54.7° | 60.0° |
| C21 | C25 | C31 | H313 | 54.7° | 60.0° |
| C31 | C25 | H251 | H252 | 117.8° | 120.0° |
| C25 | C31 | H311 | H312 | 125.3° | 120.0° |
| C25 | C31 | H311 | H313 | 125.3° | 120.0° |
| C25 | C31 | H312 | H313 | 117.8° | 120.0° |
| H251 | C25 | C31 | H311 | 54.8° | 60.0° |
| H251 | C25 | C31 | H312 | 179.9° | 60.0° |
| H251 | C25 | C31 | H313 | 70.5° | 180.0° |
| H252 | C25 | C31 | H311 | 54.8° | 60.0° |
| H252 | C25 | C31 | H312 | 70.5° | 180.0° |
| H252 | C25 | C31 | H313 | 179.9° | 60.0° |
| H311 | C31 | H312 | H313 | 117.7° | 120.0° |
| N12 | C11 | C8 | H111 | 125.2° | 119.2° |
| N12 | C11 | C8 | H112 | 125.3° | 119.3° |
| N12 | C11 | H111 | H112 | 122.0° | 121.5° |
| N12 | C11 | C8 | C7 | 179.4° | 180.0° |
| N12 | C11 | C8 | C9 | 0.2° | 0.0° |
| C11 | N12 | C13 | C9 | 1.0° | 0.0° |
| C13 | N12 | C11 | C8 | 0.7° | 0.0° |
| C13 | N12 | C11 | H111 | 126.0° | 119.2° |
| C13 | N12 | C11 | H112 | 124.5° | 119.3° |
| N12 | C13 | C9 | C8 | 0.8° | 0.0° |
| N12 | C13 | C9 | N10 | 179.0° | 179.9° |
| C8 | C11 | H111 | H112 | 122.0° | 121.5° |
| C11 | C8 | C7 | C9 | 179.6° | 180.0° |
| C11 | C8 | C7 | C6 | 179.8° | 179.9° |
| C11 | C8 | C7 | H7 | 0.2° | 0.0° |
| C11 | C8 | C9 | N10 | 179.4° | 179.9° |
| C11 | C8 | C9 | C13 | 0.4° | 0.0° |
| H111 | C11 | C8 | C7 | 54.2° | 60.8° |
| H111 | C11 | C8 | C9 | 125.4° | 119.2° |
| H112 | C11 | C8 | C7 | 55.3° | 60.7° |
| H112 | C11 | C8 | C9 | 125.1° | 119.3° |
| C8 | C7 | C6 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 0.7° | 0.1° |
| C8 | C7 | C6 | C1 | 178.3° | 179.9° |
| C7 | C8 | C9 | N10 | 0.2° | 0.1° |
| C7 | C8 | C9 | C13 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.2° | 0.1° |
| C9 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C9 | N10 | C5 | 0.1° | 0.1° |
| C8 | C9 | N10 | C13 | 179.8° | 180.0° |
| C7 | C6 | C5 | C1 | 179.1° | 180.0° |
| C7 | C6 | C5 | N10 | 0.9° | 0.1° |
| C7 | C6 | C5 | C4 | 177.6° | 179.9° |
| C7 | C6 | C1 | C2 | 180.0° | 180.0° |
| C7 | C6 | C1 | H1 | 0.0° | 0.0° |
| H7 | C7 | C6 | C5 | 179.2° | 180.0° |
| H7 | C7 | C6 | C1 | 1.7° | 0.0° |
| C6 | C5 | N10 | C4 | 176.7° | 180.0° |
| C6 | C5 | N10 | C9 | 0.5° | 0.1° |
| C5 | C6 | C1 | C2 | 0.9° | 0.0° |
| C5 | C6 | C1 | H1 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 2.9° | 0.1° |
| C6 | C5 | C4 | H4 | 177.1° | 179.9° |
| C1 | C6 | C5 | N10 | 178.2° | 180.0° |
| C1 | C6 | C5 | C4 | 1.5° | 0.0° |
| C6 | C1 | C2 | H1 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 1.8° | 0.1° |
| C6 | C1 | C2 | H2 | 178.2° | 180.0° |
| C5 | N10 | C9 | C13 | 179.9° | 179.9° |
| N10 | C5 | C4 | C3 | 179.8° | 179.9° |
| N10 | C5 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | N10 | C9 | 177.2° | 179.9° |
| C5 | C4 | C3 | C2 | 2.1° | 0.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | H3 | 177.8° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C1 | C2 | C3 | H3 | 179.7° | 180.0° |
| H1 | C1 | C2 | C3 | 178.2° | 179.9° |
| H1 | C1 | C2 | H2 | 1.8° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | H4 | 177.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.7° | 180.0° |
| H2 | C2 | C3 | H3 | 0.3° | 0.1° |
| H3 | C3 | C4 | H4 | 2.2° | 0.1° |
