MDC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.54Å | 1.56Å | |
| C1 | C5 | sing | 1.51Å | 1.52Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C2 | C3 | sing | 1.51Å | 1.53Å | |
| C2 | H21 | sing | 1.09Å | 1.12Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | O3 | doub | 1.21Å | 1.23Å | |
| C3 | N4 | sing | 1.34Å | 1.38Å | |
| N4 | C5 | sing | 1.34Å | 1.38Å | |
| N4 | C6 | sing | 1.40Å | 1.48Å | |
| C5 | O5 | doub | 1.21Å | 1.22Å | |
| C6 | C7 | doub | 1.33Å | 1.35Å | |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | N8 | sing | 1.40Å | 1.48Å | |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| N8 | C9 | sing | 1.35Å | 1.48Å | |
| N8 | HN8 | sing | 0.97Å | 1.02Å | |
| C9 | O9 | doub | 1.22Å | 1.24Å | |
| C9 | C13 | sing | 1.47Å | 1.54Å | |
| O11 | C12 | sing | 1.35Å | 1.42Å | Aromatic |
| O11 | C28 | sing | 1.36Å | 1.41Å | Aromatic |
| C12 | O12 | doub | 1.22Å | 1.22Å | |
| C12 | C13 | sing | 1.47Å | 1.54Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.34Å | Aromatic |
| C14 | C24 | sing | 1.41Å | 1.53Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C24 | C28 | doub | 1.41Å | 1.53Å | Aromatic |
| C24 | C15 | sing | 1.41Å | 1.33Å | Aromatic |
| C28 | C18 | sing | 1.38Å | 1.35Å | Aromatic |
| C15 | C16 | doub | 1.36Å | 1.54Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | sing | 1.40Å | 1.35Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | N17 | sing | 1.39Å | 1.48Å | |
| C17 | C18 | doub | 1.39Å | 1.55Å | Aromatic |
| N17 | C19 | sing | 1.46Å | 1.50Å | |
| N17 | C21 | sing | 1.47Å | 1.47Å | |
| C18 | H18 | sing | 1.08Å | 1.10Å | |
| C19 | C20 | sing | 1.53Å | 1.56Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.11Å | |
| C20 | H201 | sing | 1.09Å | 1.11Å | |
| C20 | H202 | sing | 1.09Å | 1.12Å | |
| C20 | H203 | sing | 1.09Å | 1.12Å | |
| C21 | C22 | sing | 1.53Å | 1.49Å | |
| C21 | H211 | sing | 1.09Å | 1.12Å | |
| C21 | H212 | sing | 1.09Å | 1.12Å | |
| C22 | H221 | sing | 1.09Å | 1.12Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C22 | H223 | sing | 1.09Å | 1.12Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 104.9° | 103.5° |
| C2 | C1 | H11 | 113.9° | 110.6° |
| C2 | C1 | H12 | 113.9° | 110.6° |
| C1 | C2 | C3 | 103.4° | 103.6° |
| C1 | C2 | H21 | 114.5° | 110.6° |
| C1 | C2 | H22 | 114.5° | 110.6° |
| C5 | C1 | H11 | 113.9° | 110.8° |
| C5 | C1 | H12 | 114.0° | 110.4° |
| C1 | C5 | N4 | 107.6° | 109.2° |
| C1 | C5 | O5 | 124.5° | 125.4° |
| H11 | C1 | H12 | 96.6° | 110.7° |
| C3 | C2 | H21 | 114.5° | 110.7° |
| C3 | C2 | H22 | 114.5° | 110.6° |
| C2 | C3 | O3 | 125.0° | 125.3° |
| C2 | C3 | N4 | 108.1° | 109.2° |
| H21 | C2 | H22 | 95.9° | 110.6° |
| O3 | C3 | N4 | 124.6° | 125.4° |
| C3 | N4 | C5 | 113.7° | 114.5° |
| C3 | N4 | C6 | 124.9° | 122.8° |
| C5 | N4 | C6 | 121.4° | 122.8° |
| N4 | C5 | O5 | 126.0° | 125.4° |
| N4 | C6 | C7 | 127.1° | 120.0° |
| N4 | C6 | H6 | 121.8° | 120.0° |
| C7 | C6 | H6 | 111.1° | 120.0° |
| C6 | C7 | N8 | 92.2° | 120.0° |
| C6 | C7 | H7 | 131.2° | 120.1° |
| N8 | C7 | H7 | 136.6° | 119.9° |
| C7 | N8 | C9 | 118.4° | 120.0° |
| C7 | N8 | HN8 | 120.8° | 120.0° |
| C9 | N8 | HN8 | 120.7° | 120.0° |
| N8 | C9 | O9 | 114.2° | 120.0° |
| N8 | C9 | C13 | 129.6° | 120.0° |
| O9 | C9 | C13 | 116.2° | 120.0° |
| C9 | C13 | C12 | 126.0° | 121.2° |
| C9 | C13 | C14 | 116.5° | 121.2° |
| C12 | O11 | C28 | 120.2° | 118.0° |
| O11 | C12 | O12 | 115.3° | 121.3° |
| O11 | C12 | C13 | 122.7° | 117.3° |
| O11 | C28 | C24 | 119.8° | 119.8° |
| O11 | C28 | C18 | 120.0° | 120.5° |
| O12 | C12 | C13 | 122.0° | 121.3° |
| C12 | C13 | C14 | 117.5° | 117.6° |
| C13 | C14 | C24 | 123.0° | 118.4° |
| C13 | C14 | H14 | 111.7° | 120.8° |
| C24 | C14 | H14 | 125.3° | 120.8° |
| C14 | C24 | C28 | 116.7° | 119.8° |
| C14 | C24 | C15 | 123.7° | 120.5° |
| C28 | C24 | C15 | 119.6° | 119.7° |
| C24 | C28 | C18 | 120.2° | 119.7° |
| C24 | C15 | C16 | 120.1° | 119.9° |
| C24 | C15 | H15 | 112.8° | 120.0° |
| C28 | C18 | C17 | 121.2° | 119.7° |
| C28 | C18 | H18 | 112.3° | 120.1° |
| C16 | C15 | H15 | 127.1° | 120.1° |
| C15 | C16 | C17 | 121.7° | 120.5° |
| C15 | C16 | H16 | 125.9° | 119.7° |
| C17 | C16 | H16 | 112.4° | 119.7° |
| C16 | C17 | N17 | 122.7° | 119.8° |
| C16 | C17 | C18 | 117.2° | 120.4° |
| N17 | C17 | C18 | 120.1° | 119.8° |
| C17 | N17 | C19 | 121.7° | 120.0° |
| C17 | N17 | C21 | 123.5° | 120.0° |
| C17 | C18 | H18 | 126.5° | 120.2° |
| C19 | N17 | C21 | 114.3° | 120.0° |
| N17 | C19 | C20 | 104.5° | 109.5° |
| N17 | C19 | H191 | 114.1° | 109.5° |
| N17 | C19 | H192 | 114.0° | 109.5° |
| N17 | C21 | C22 | 117.5° | 109.5° |
| N17 | C21 | H211 | 109.4° | 109.4° |
| N17 | C21 | H212 | 109.3° | 109.4° |
| C20 | C19 | H191 | 114.0° | 109.4° |
| C20 | C19 | H192 | 114.1° | 109.5° |
| C19 | C20 | H201 | 104.5° | 109.5° |
| C19 | C20 | H202 | 114.1° | 109.5° |
| C19 | C20 | H203 | 114.1° | 109.4° |
| H191 | C19 | H192 | 96.5° | 109.4° |
| H201 | C20 | H202 | 114.1° | 109.5° |
| H201 | C20 | H203 | 114.1° | 109.5° |
| H202 | C20 | H203 | 96.4° | 109.4° |
| C22 | C21 | H211 | 109.3° | 109.5° |
| C22 | C21 | H212 | 109.3° | 109.5° |
| C21 | C22 | H221 | 117.5° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.5° |
| C21 | C22 | H223 | 109.4° | 109.5° |
| H211 | C21 | H212 | 100.8° | 109.5° |
| H221 | C22 | H222 | 109.3° | 109.4° |
| H221 | C22 | H223 | 109.3° | 109.5° |
| H222 | C22 | H223 | 100.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H11 | 125.3° | 118.6° |
| C2 | C1 | C5 | H12 | 125.2° | 118.4° |
| C2 | C1 | H11 | H12 | 119.8° | 123.0° |
| C1 | C2 | C3 | H21 | 125.3° | 118.6° |
| C1 | C2 | C3 | H22 | 125.3° | 118.5° |
| C1 | C2 | H21 | H22 | 120.4° | 122.9° |
| C1 | C2 | C3 | O3 | 173.5° | 180.0° |
| C1 | C2 | C3 | N4 | 10.0° | 0.1° |
| C2 | C1 | C5 | N4 | 7.5° | 0.4° |
| C2 | C1 | C5 | O5 | 172.6° | 180.0° |
| C5 | C1 | H11 | H12 | 119.9° | 122.8° |
| C5 | C1 | C2 | C3 | 1.4° | 0.2° |
| C5 | C1 | C2 | H21 | 126.7° | 118.8° |
| C5 | C1 | C2 | H22 | 123.9° | 118.3° |
| C1 | C5 | N4 | C3 | 15.1° | 0.5° |
| C1 | C5 | N4 | O5 | 164.8° | 179.7° |
| C1 | C5 | N4 | C6 | 165.8° | 179.9° |
| H11 | C1 | C2 | C3 | 126.7° | 118.5° |
| H11 | C1 | C2 | H21 | 108.0° | 0.1° |
| H11 | C1 | C2 | H22 | 1.4° | 123.0° |
| H11 | C1 | C5 | N4 | 117.8° | 118.2° |
| H11 | C1 | C5 | O5 | 47.3° | 61.5° |
| H12 | C1 | C2 | C3 | 123.8° | 118.4° |
| H12 | C1 | C2 | H21 | 1.4° | 122.9° |
| H12 | C1 | C2 | H22 | 110.9° | 0.0° |
| H12 | C1 | C5 | N4 | 132.7° | 118.8° |
| H12 | C1 | C5 | O5 | 62.2° | 61.5° |
| C3 | C2 | H21 | H22 | 120.4° | 122.9° |
| C2 | C3 | O3 | N4 | 160.8° | 179.9° |
| C2 | C3 | N4 | C5 | 16.2° | 0.3° |
| C2 | C3 | N4 | C6 | 164.7° | 180.0° |
| H21 | C2 | C3 | O3 | 61.2° | 61.4° |
| H21 | C2 | C3 | N4 | 135.3° | 118.5° |
| H22 | C2 | C3 | O3 | 48.2° | 61.5° |
| H22 | C2 | C3 | N4 | 115.3° | 118.6° |
| O3 | C3 | N4 | C5 | 179.8° | 179.8° |
| O3 | C3 | N4 | C6 | 1.2° | 0.1° |
| C3 | N4 | C5 | C6 | 179.1° | 179.6° |
| C3 | N4 | C5 | O5 | 179.9° | 179.9° |
| C3 | N4 | C6 | C7 | 106.7° | 138.5° |
| C3 | N4 | C6 | H6 | 73.2° | 41.4° |
| C5 | N4 | C6 | C7 | 72.2° | 41.9° |
| C5 | N4 | C6 | H6 | 107.8° | 138.2° |
| C6 | N4 | C5 | O5 | 1.0° | 0.2° |
| N4 | C6 | C7 | H6 | 180.0° | 179.9° |
| N4 | C6 | C7 | N8 | 27.9° | 8.1° |
| N4 | C6 | C7 | H7 | 152.0° | 171.9° |
| C6 | C7 | N8 | H7 | 179.9° | 180.0° |
| C6 | C7 | N8 | C9 | 105.2° | 173.8° |
| C6 | C7 | N8 | HN8 | 74.9° | 6.2° |
| H6 | C6 | C7 | N8 | 152.1° | 171.9° |
| H6 | C6 | C7 | H7 | 27.9° | 8.1° |
| C7 | N8 | C9 | HN8 | 180.0° | 180.0° |
| C7 | N8 | C9 | O9 | 15.3° | 5.1° |
| C7 | N8 | C9 | C13 | 167.7° | 174.9° |
| H7 | C7 | N8 | C9 | 74.9° | 6.2° |
| H7 | C7 | N8 | HN8 | 105.1° | 173.8° |
| N8 | C9 | O9 | C13 | 177.4° | 180.0° |
| N8 | C9 | C13 | C12 | 3.5° | 0.8° |
| N8 | C9 | C13 | C14 | 174.8° | 179.1° |
| HN8 | N8 | C9 | O9 | 164.7° | 174.9° |
| HN8 | N8 | C9 | C13 | 12.3° | 5.1° |
| O9 | C9 | C13 | C12 | 179.6° | 179.2° |
| O9 | C9 | C13 | C14 | 2.2° | 0.9° |
| C9 | C13 | C12 | O11 | 179.1° | 155.5° |
| C9 | C13 | C12 | O12 | 1.3° | 24.5° |
| C9 | C13 | C12 | C14 | 178.2° | 179.9° |
| C9 | C13 | C14 | C24 | 179.2° | 178.5° |
| C9 | C13 | C14 | H14 | 0.8° | 1.6° |
| O11 | C12 | O12 | C13 | 179.7° | 180.0° |
| O11 | C12 | C13 | C14 | 0.9° | 24.4° |
| C12 | O11 | C28 | C24 | 0.4° | 25.6° |
| C12 | O11 | C28 | C18 | 180.0° | 154.7° |
| C28 | O11 | C12 | O12 | 179.9° | 143.5° |
| C28 | O11 | C12 | C13 | 0.2° | 36.5° |
| O11 | C28 | C24 | C14 | 0.4° | 2.0° |
| O11 | C28 | C24 | C18 | 179.6° | 179.7° |
| O11 | C28 | C24 | C15 | 179.6° | 177.5° |
| O11 | C28 | C18 | C17 | 179.4° | 178.9° |
| O11 | C28 | C18 | H18 | 0.6° | 1.4° |
| O12 | C12 | C13 | C14 | 179.5° | 155.6° |
| C12 | C13 | C14 | C24 | 0.8° | 1.5° |
| C12 | C13 | C14 | H14 | 179.2° | 178.4° |
| C13 | C14 | C24 | H14 | 180.0° | 179.9° |
| C13 | C14 | C24 | C28 | 0.2° | 9.5° |
| C13 | C14 | C24 | C15 | 179.8° | 171.0° |
| C14 | C24 | C28 | C15 | 180.0° | 179.5° |
| C14 | C24 | C28 | C18 | 180.0° | 178.3° |
| C14 | C24 | C15 | C16 | 179.9° | 178.5° |
| C14 | C24 | C15 | H15 | 0.0° | 1.5° |
| H14 | C14 | C24 | C28 | 179.8° | 170.6° |
| H14 | C14 | C24 | C15 | 0.2° | 8.9° |
| C28 | C24 | C15 | C16 | 0.0° | 2.0° |
| C28 | C24 | C15 | H15 | 180.0° | 178.0° |
| C24 | C28 | C18 | C17 | 0.1° | 0.8° |
| C24 | C28 | C18 | H18 | 179.9° | 178.9° |
| C15 | C24 | C28 | C18 | 0.0° | 2.2° |
| C24 | C15 | C16 | H15 | 180.0° | 180.0° |
| C24 | C15 | C16 | C17 | 0.2° | 0.5° |
| C24 | C15 | C16 | H16 | 179.8° | 179.5° |
| C28 | C18 | C17 | C16 | 0.3° | 0.8° |
| C28 | C18 | C17 | N17 | 180.0° | 179.5° |
| C28 | C18 | C17 | H18 | 180.0° | 179.7° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | N17 | 180.0° | 179.3° |
| C15 | C16 | C17 | C18 | 0.3° | 0.9° |
| H15 | C15 | C16 | C17 | 179.8° | 179.5° |
| H15 | C15 | C16 | H16 | 0.2° | 0.5° |
| C16 | C17 | N17 | C18 | 179.7° | 179.8° |
| C16 | C17 | N17 | C19 | 26.4° | 5.2° |
| C16 | C17 | N17 | C21 | 161.7° | 174.9° |
| C16 | C17 | C18 | H18 | 179.7° | 179.5° |
| H16 | C16 | C17 | N17 | 0.0° | 0.7° |
| H16 | C16 | C17 | C18 | 179.7° | 179.1° |
| C17 | N17 | C19 | C21 | 172.5° | 180.0° |
| N17 | C17 | C18 | H18 | 0.0° | 0.3° |
| C17 | N17 | C19 | C20 | 173.7° | 90.0° |
| C17 | N17 | C19 | H191 | 61.1° | 150.0° |
| C17 | N17 | C19 | H192 | 48.4° | 30.1° |
| C17 | N17 | C21 | C22 | 30.9° | 87.1° |
| C17 | N17 | C21 | H211 | 94.4° | 32.9° |
| C17 | N17 | C21 | H212 | 156.1° | 152.9° |
| C18 | C17 | N17 | C19 | 153.9° | 175.1° |
| C18 | C17 | N17 | C21 | 18.0° | 4.9° |
| N17 | C19 | C20 | H191 | 125.2° | 120.0° |
| N17 | C19 | C20 | H192 | 125.2° | 120.0° |
| N17 | C19 | H191 | H192 | 120.0° | 120.0° |
| N17 | C19 | C20 | H201 | 180.0° | 180.0° |
| N17 | C19 | C20 | H202 | 54.7° | 60.0° |
| N17 | C19 | C20 | H203 | 54.7° | 60.0° |
| C19 | N17 | C21 | C22 | 141.5° | 92.9° |
| C19 | N17 | C21 | H211 | 93.2° | 147.1° |
| C19 | N17 | C21 | H212 | 16.2° | 27.1° |
| C21 | N17 | C19 | C20 | 1.2° | 90.0° |
| C21 | N17 | C19 | H191 | 126.4° | 30.0° |
| C21 | N17 | C19 | H192 | 124.1° | 149.9° |
| N17 | C21 | C22 | H211 | 125.3° | 120.0° |
| N17 | C21 | C22 | H212 | 125.3° | 120.0° |
| N17 | C21 | H211 | H212 | 115.1° | 120.0° |
| N17 | C21 | C22 | H221 | 180.0° | 180.0° |
| N17 | C21 | C22 | H222 | 54.8° | 60.0° |
| N17 | C21 | C22 | H223 | 54.8° | 60.0° |
| C20 | C19 | H191 | H192 | 120.0° | 120.0° |
| C19 | C20 | H201 | H202 | 125.3° | 120.1° |
| C19 | C20 | H201 | H203 | 125.3° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H191 | C19 | C20 | H201 | 54.8° | 60.0° |
| H191 | C19 | C20 | H202 | 180.0° | 60.1° |
| H191 | C19 | C20 | H203 | 70.5° | 180.0° |
| H192 | C19 | C20 | H201 | 54.8° | 60.0° |
| H192 | C19 | C20 | H202 | 70.5° | 180.0° |
| H192 | C19 | C20 | H203 | 180.0° | 60.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| C22 | C21 | H211 | H212 | 115.0° | 120.0° |
| C21 | C22 | H221 | H222 | 125.3° | 120.0° |
| C21 | C22 | H221 | H223 | 125.3° | 120.0° |
| C21 | C22 | H222 | H223 | 115.1° | 120.0° |
| H211 | C21 | C22 | H221 | 54.7° | 60.1° |
| H211 | C21 | C22 | H222 | 180.0° | 179.9° |
| H211 | C21 | C22 | H223 | 70.5° | 59.9° |
| H212 | C21 | C22 | H221 | 54.7° | 60.0° |
| H212 | C21 | C22 | H222 | 70.5° | 60.0° |
| H212 | C21 | C22 | H223 | 179.9° | NaN° |
| H221 | C22 | H222 | H223 | 115.0° | 120.0° |
