MY5
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | N | sing | 1.36Å | 1.44Å | |
| N1 | C3 | sing | 1.47Å | 1.48Å | |
| N1 | C | sing | 1.35Å | 1.36Å | |
| N | H2 | sing | 1.01Å | 1.00Å | |
| N | H | sing | 1.01Å | 1.00Å | |
| C3 | C6 | sing | 1.51Å | 1.50Å | |
| C3 | H3C1 | sing | 1.09Å | 1.10Å | |
| C3 | H3C2 | sing | 1.09Å | 1.10Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C | C9 | sing | 1.51Å | 1.53Å | |
| C6 | O7 | doub | 1.21Å | 1.26Å | |
| C6 | O8 | sing | 1.34Å | 1.26Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C9 | H9C1 | sing | 1.09Å | 1.10Å | |
| C9 | H9C2 | sing | 1.09Å | 1.10Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | O28 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | O12 | doub | 1.21Å | 1.22Å | |
| C11 | N13 | sing | 1.35Å | 1.36Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| N13 | H13 | sing | 0.97Å | 1.00Å | |
| C14 | C15 | sing | 1.53Å | 1.54Å | |
| C14 | C16 | sing | 1.51Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C15 | H153 | sing | 1.09Å | 1.10Å | |
| C16 | O17 | doub | 1.21Å | 1.23Å | |
| C16 | N18 | sing | 1.35Å | 1.37Å | |
| N18 | C19 | sing | 1.46Å | 1.47Å | |
| N18 | H18 | sing | 0.97Å | 1.00Å | |
| C19 | C23 | sing | 1.51Å | 1.54Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | C21 | doub | 1.38Å | 1.42Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.43Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.43Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.43Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| O28 | H28 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N | N1 | C3 | 120.5° | 120.0° |
| N | N1 | C | 121.2° | 120.0° |
| N1 | N | H2 | 109.5° | 111.0° |
| N1 | N | H | 109.5° | 111.0° |
| C3 | N1 | C | 118.3° | 120.0° |
| N1 | C3 | C6 | 115.0° | 109.5° |
| N1 | C3 | H3C1 | 107.7° | 109.5° |
| N1 | C3 | H3C2 | 107.7° | 109.5° |
| N1 | C | O | 121.7° | 120.0° |
| N1 | C | C9 | 121.6° | 120.0° |
| H2 | N | H | 109.5° | 111.0° |
| C6 | C3 | H3C1 | 107.6° | 109.5° |
| C6 | C3 | H3C2 | 107.7° | 109.4° |
| C3 | C6 | O7 | 119.2° | 120.0° |
| C3 | C6 | O8 | 117.0° | 120.0° |
| H3C1 | C3 | H3C2 | 111.2° | 109.5° |
| O | C | C9 | 116.7° | 120.0° |
| C | C9 | C10 | 115.4° | 109.5° |
| C | C9 | H9C1 | 107.5° | 109.5° |
| C | C9 | H9C2 | 107.5° | 109.5° |
| O7 | C6 | O8 | 123.7° | 120.0° |
| C6 | O8 | H8 | 109.5° | 117.0° |
| C10 | C9 | H9C1 | 107.5° | 109.5° |
| C10 | C9 | H9C2 | 107.5° | 109.4° |
| C9 | C10 | C11 | 113.1° | 109.5° |
| C9 | C10 | O28 | 109.5° | 109.5° |
| C9 | C10 | H10 | 106.3° | 109.4° |
| H9C1 | C9 | H9C2 | 111.4° | 109.5° |
| C11 | C10 | O28 | 107.4° | 109.5° |
| C11 | C10 | H10 | 108.4° | 109.5° |
| C10 | C11 | O12 | 119.7° | 120.0° |
| C10 | C11 | N13 | 117.6° | 120.0° |
| O28 | C10 | H10 | 112.1° | 109.5° |
| C10 | O28 | H28 | 109.5° | 114.1° |
| O12 | C11 | N13 | 122.7° | 120.0° |
| C11 | N13 | C14 | 121.0° | 120.0° |
| C11 | N13 | H13 | 119.5° | 120.0° |
| C14 | N13 | H13 | 119.5° | 120.0° |
| N13 | C14 | C15 | 108.9° | 109.5° |
| N13 | C14 | C16 | 109.6° | 109.5° |
| N13 | C14 | H14 | 110.7° | 109.5° |
| C15 | C14 | C16 | 112.0° | 109.5° |
| C15 | C14 | H14 | 108.2° | 109.5° |
| C14 | C15 | H151 | 109.5° | 109.5° |
| C14 | C15 | H152 | 109.5° | 109.5° |
| C14 | C15 | H153 | 109.5° | 109.4° |
| C16 | C14 | H14 | 107.5° | 109.5° |
| C14 | C16 | O17 | 119.6° | 120.0° |
| C14 | C16 | N18 | 116.7° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H151 | C15 | H153 | 109.5° | 109.5° |
| H152 | C15 | H153 | 109.5° | 109.5° |
| O17 | C16 | N18 | 123.7° | 120.0° |
| C16 | N18 | C19 | 122.5° | 120.0° |
| C16 | N18 | H18 | 118.8° | 120.0° |
| C19 | N18 | H18 | 118.7° | 120.0° |
| N18 | C19 | C23 | 113.3° | 109.5° |
| N18 | C19 | H191 | 108.2° | 109.5° |
| N18 | C19 | H192 | 108.2° | 109.4° |
| C23 | C19 | H191 | 108.2° | 109.5° |
| C23 | C19 | H192 | 108.2° | 109.5° |
| C19 | C23 | C22 | 119.6° | 120.0° |
| C19 | C23 | C24 | 121.4° | 120.0° |
| H191 | C19 | H192 | 110.7° | 109.5° |
| C21 | C20 | C25 | 119.8° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C22 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C25 | C20 | H20 | 120.1° | 120.0° |
| C20 | C25 | C24 | 120.0° | 120.0° |
| C20 | C25 | H25 | 120.0° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.5° | 120.0° |
| C21 | C22 | H22 | 119.7° | 120.0° |
| C23 | C22 | H22 | 119.7° | 120.0° |
| C22 | C23 | C24 | 119.1° | 120.0° |
| C23 | C24 | C25 | 120.4° | 120.0° |
| C23 | C24 | H24 | 119.8° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N | N1 | C3 | C | 178.4° | 179.8° |
| N1 | N | H2 | H | 120.0° | 124.0° |
| N | N1 | C3 | C6 | 56.0° | 90.0° |
| N | N1 | C3 | H3C1 | 64.0° | 30.0° |
| N | N1 | C3 | H3C2 | 176.0° | 150.0° |
| N | N1 | C | O | 178.8° | 180.0° |
| N | N1 | C | C9 | 0.9° | 0.0° |
| C3 | N1 | N | H2 | 180.0° | 180.0° |
| C3 | N1 | N | H | 60.0° | 56.0° |
| N1 | C3 | C6 | H3C1 | 120.0° | 120.0° |
| N1 | C3 | C6 | H3C2 | 120.0° | 120.0° |
| N1 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C3 | N1 | C | O | 0.4° | 0.3° |
| C3 | N1 | C | C9 | 177.5° | 179.7° |
| N1 | C3 | C6 | O7 | 41.0° | 0.0° |
| N1 | C3 | C6 | O8 | 140.2° | 180.0° |
| C | N1 | N | H2 | 1.6° | 0.3° |
| C | N1 | N | H | 118.4° | 123.7° |
| C | N1 | C3 | C6 | 125.6° | 90.2° |
| C | N1 | C3 | H3C1 | 114.4° | 149.7° |
| C | N1 | C3 | H3C2 | 5.6° | 29.7° |
| N1 | C | O | C9 | 178.0° | 180.0° |
| N1 | C | C9 | C10 | 142.3° | 180.0° |
| N1 | C | C9 | H9C1 | 97.7° | 60.0° |
| N1 | C | C9 | H9C2 | 22.3° | 60.0° |
| C6 | C3 | H3C1 | H3C2 | 117.7° | 120.0° |
| C3 | C6 | O7 | O8 | 178.7° | 180.0° |
| C3 | C6 | O8 | H8 | 178.8° | 180.0° |
| H3C1 | C3 | C6 | O7 | 161.0° | 120.0° |
| H3C1 | C3 | C6 | O8 | 20.2° | 60.0° |
| H3C2 | C3 | C6 | O7 | 79.1° | 120.0° |
| H3C2 | C3 | C6 | O8 | 99.8° | 60.0° |
| O | C | C9 | C10 | 39.8° | 0.0° |
| O | C | C9 | H9C1 | 80.2° | 120.0° |
| O | C | C9 | H9C2 | 159.7° | 119.9° |
| C | C9 | C10 | H9C1 | 120.0° | 120.0° |
| C | C9 | C10 | H9C2 | 120.0° | 120.0° |
| C | C9 | H9C1 | H9C2 | 117.6° | 120.0° |
| C | C9 | C10 | C11 | 173.0° | 175.0° |
| C | C9 | C10 | O28 | 67.2° | 65.0° |
| C | C9 | C10 | H10 | 54.1° | 55.0° |
| O7 | C6 | O8 | H8 | 0.0° | 0.1° |
| C10 | C9 | H9C1 | H9C2 | 117.6° | 120.0° |
| C9 | C10 | C11 | O28 | 121.0° | 120.0° |
| C9 | C10 | C11 | H10 | 117.6° | 120.0° |
| C9 | C10 | O28 | H10 | 117.7° | 120.0° |
| C9 | C10 | C11 | O12 | 78.0° | 115.0° |
| C9 | C10 | C11 | N13 | 101.3° | 65.0° |
| C9 | C10 | O28 | H28 | 180.0° | 60.0° |
| H9C1 | C9 | C10 | C11 | 53.0° | 55.0° |
| H9C1 | C9 | C10 | O28 | 172.8° | 174.9° |
| H9C1 | C9 | C10 | H10 | 65.9° | 65.0° |
| H9C2 | C9 | C10 | C11 | 67.1° | 65.0° |
| H9C2 | C9 | C10 | O28 | 52.7° | 54.9° |
| H9C2 | C9 | C10 | H10 | 174.1° | 175.0° |
| C11 | C10 | O28 | H10 | 119.0° | 120.0° |
| C10 | C11 | O12 | N13 | 179.3° | 180.0° |
| C10 | C11 | N13 | C14 | 151.0° | 180.0° |
| C10 | C11 | N13 | H13 | 29.0° | 0.0° |
| C11 | C10 | O28 | H28 | 56.8° | 60.0° |
| O28 | C10 | C11 | O12 | 161.0° | 5.0° |
| O28 | C10 | C11 | N13 | 19.7° | 175.0° |
| H10 | C10 | C11 | O12 | 39.6° | 125.1° |
| H10 | C10 | C11 | N13 | 141.0° | 55.0° |
| H10 | C10 | O28 | H28 | 62.3° | 180.0° |
| O12 | C11 | N13 | C14 | 28.4° | 0.0° |
| O12 | C11 | N13 | H13 | 151.6° | 180.0° |
| C11 | N13 | C14 | H13 | 180.0° | 180.0° |
| C11 | N13 | C14 | C15 | 150.1° | 85.0° |
| C11 | N13 | C14 | C16 | 87.1° | 155.0° |
| C11 | N13 | C14 | H14 | 31.3° | 35.0° |
| N13 | C14 | C15 | C16 | 121.4° | 120.0° |
| N13 | C14 | C15 | H14 | 120.3° | 120.0° |
| N13 | C14 | C16 | H14 | 120.3° | 120.0° |
| N13 | C14 | C15 | H151 | 180.0° | 180.0° |
| N13 | C14 | C15 | H152 | 60.0° | 60.0° |
| N13 | C14 | C15 | H153 | 60.0° | 60.0° |
| N13 | C14 | C16 | O17 | 171.9° | 0.0° |
| N13 | C14 | C16 | N18 | 7.8° | 180.0° |
| H13 | N13 | C14 | C15 | 29.9° | 95.0° |
| H13 | N13 | C14 | C16 | 92.9° | 25.0° |
| H13 | N13 | C14 | H14 | 148.7° | 145.0° |
| C15 | C14 | C16 | H14 | 118.7° | 120.0° |
| C14 | C15 | H151 | H152 | 120.0° | 120.0° |
| C14 | C15 | H151 | H153 | 120.0° | 120.0° |
| C14 | C15 | H152 | H153 | 120.0° | 120.0° |
| C15 | C14 | C16 | O17 | 67.1° | 120.0° |
| C15 | C14 | C16 | N18 | 113.2° | 60.0° |
| C16 | C14 | C15 | H151 | 58.6° | 60.0° |
| C16 | C14 | C15 | H152 | 178.6° | 180.0° |
| C16 | C14 | C15 | H153 | 61.4° | 60.0° |
| C14 | C16 | O17 | N18 | 179.6° | 180.0° |
| C14 | C16 | N18 | C19 | 179.4° | 180.0° |
| C14 | C16 | N18 | H18 | 0.6° | 0.0° |
| H14 | C14 | C15 | H151 | 59.6° | 60.0° |
| H14 | C14 | C15 | H152 | 60.4° | 60.0° |
| H14 | C14 | C15 | H153 | 179.7° | 180.0° |
| H14 | C14 | C16 | O17 | 51.6° | 120.0° |
| H14 | C14 | C16 | N18 | 128.1° | 60.0° |
| H151 | C15 | H152 | H153 | 120.0° | 120.0° |
| O17 | C16 | N18 | C19 | 0.2° | 0.0° |
| O17 | C16 | N18 | H18 | 179.8° | 179.9° |
| C16 | N18 | C19 | H18 | 180.0° | 180.0° |
| C16 | N18 | C19 | C23 | 113.5° | 180.0° |
| C16 | N18 | C19 | H191 | 126.5° | 60.0° |
| C16 | N18 | C19 | H192 | 6.5° | 60.0° |
| N18 | C19 | C23 | H191 | 120.0° | 120.0° |
| N18 | C19 | C23 | H192 | 120.0° | 120.0° |
| N18 | C19 | H191 | H192 | 118.4° | 120.0° |
| N18 | C19 | C23 | C22 | 160.3° | 90.0° |
| N18 | C19 | C23 | C24 | 19.7° | 90.0° |
| H18 | N18 | C19 | C23 | 66.5° | 0.0° |
| H18 | N18 | C19 | H191 | 53.5° | 120.0° |
| H18 | N18 | C19 | H192 | 173.5° | 120.0° |
| C23 | C19 | H191 | H192 | 118.4° | 120.0° |
| C19 | C23 | C22 | C21 | 179.9° | 180.0° |
| C19 | C23 | C22 | C24 | 180.0° | 180.0° |
| C19 | C23 | C22 | H22 | 0.2° | 0.1° |
| C19 | C23 | C24 | C25 | 179.9° | 180.0° |
| C19 | C23 | C24 | H24 | 0.1° | 0.0° |
| H191 | C19 | C23 | C22 | 40.3° | 30.0° |
| H191 | C19 | C23 | C24 | 139.7° | 150.0° |
| H192 | C19 | C23 | C22 | 79.7° | 150.0° |
| H192 | C19 | C23 | C24 | 100.3° | 30.0° |
| C21 | C20 | C25 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H22 | 179.9° | 179.9° |
| C21 | C20 | C25 | C24 | 0.1° | 0.1° |
| C21 | C20 | C25 | H25 | 179.9° | 180.0° |
| C25 | C20 | C21 | C22 | 0.1° | 0.0° |
| C25 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C25 | C24 | C23 | 0.1° | 0.0° |
| C20 | C25 | C24 | H25 | 180.0° | 179.9° |
| C20 | C25 | C24 | H24 | 179.9° | 180.0° |
| H20 | C20 | C21 | C22 | 179.9° | 179.7° |
| H20 | C20 | C21 | H21 | 0.1° | 0.3° |
| H20 | C20 | C25 | C24 | 179.9° | 179.7° |
| H20 | C20 | C25 | H25 | 0.1° | 0.4° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.1° | 0.1° |
| H21 | C21 | C22 | C23 | 179.9° | 180.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.1° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H24 | 179.9° | 180.0° |
| H22 | C22 | C23 | C24 | 179.9° | 179.9° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.1° |
