M8R
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C05 | C04 | sing | 1.52Å | 1.39Å | |
C05 | N06 | doub | 1.30Å | 1.32Å | |
C04 | C02 | sing | 1.52Å | 1.39Å | |
N06 | C07 | sing | 1.33Å | 1.33Å | |
C02 | O03 | doub | 1.21Å | 1.19Å | |
C02 | N01 | sing | 1.34Å | 1.32Å | |
C07 | N01 | doub | 1.30Å | 1.32Å | |
C07 | C08 | sing | 1.51Å | 1.53Å | |
C08 | C09 | sing | 1.53Å | 1.53Å | |
O15 | C14 | doub | 1.21Å | 1.18Å | |
C09 | N13 | sing | 1.47Å | 1.44Å | |
C09 | C10 | sing | 1.51Å | 1.52Å | |
C14 | N13 | sing | 1.35Å | 1.45Å | |
C14 | O16 | sing | 1.35Å | 1.39Å | |
C27 | C28 | doub | 1.38Å | 1.40Å | Aromatic |
C27 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
O12 | C10 | doub | 1.21Å | 1.26Å | |
C28 | C29 | sing | 1.38Å | 1.41Å | Aromatic |
C17 | O16 | sing | 1.45Å | 1.40Å | |
C17 | C18 | sing | 1.53Å | 1.53Å | |
C10 | O11 | sing | 1.34Å | 1.26Å | |
C24 | C18 | sing | 1.51Å | 1.49Å | |
C24 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
C18 | C19 | sing | 1.51Å | 1.50Å | |
C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
C25 | C30 | sing | 1.40Å | 1.40Å | Aromatic |
C25 | C26 | sing | 1.48Å | 1.49Å | |
C19 | C20 | sing | 1.38Å | 1.41Å | Aromatic |
C19 | C26 | doub | 1.39Å | 1.42Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C26 | C23 | sing | 1.40Å | 1.41Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.42Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
C17 | H1 | sing | 1.09Å | 1.10Å | |
C17 | H2 | sing | 1.09Å | 1.10Å | |
C20 | H3 | sing | 1.08Å | 1.08Å | |
C21 | H4 | sing | 1.08Å | 1.08Å | |
C22 | H5 | sing | 1.08Å | 1.08Å | |
C28 | H6 | sing | 1.08Å | 1.08Å | |
C04 | H7 | sing | 1.09Å | 1.10Å | |
C04 | H8 | sing | 1.09Å | 1.10Å | |
C05 | H9 | sing | 1.08Å | 1.08Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H11 | sing | 1.09Å | 1.10Å | |
C09 | H12 | sing | 1.09Å | 1.10Å | |
C18 | H13 | sing | 1.09Å | 1.10Å | |
C23 | H14 | sing | 1.08Å | 1.08Å | |
C27 | H15 | sing | 1.08Å | 1.08Å | |
C29 | H16 | sing | 1.08Å | 1.08Å | |
C30 | H17 | sing | 1.08Å | 1.08Å | |
N13 | H18 | sing | 0.97Å | 1.00Å | |
O11 | H19 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C04 | C05 | N06 | 120.3° | 117.4° |
C05 | C04 | C02 | 117.3° | 115.9° |
C05 | C04 | H7 | 107.5° | 108.2° |
C05 | C04 | H8 | 107.5° | 108.1° |
C04 | C05 | H9 | 119.8° | 121.3° |
C05 | N06 | C07 | 120.5° | 122.6° |
N06 | C05 | H9 | 119.8° | 121.2° |
C04 | C02 | O03 | 120.3° | 121.6° |
C04 | C02 | N01 | 119.6° | 116.9° |
C02 | C04 | H7 | 107.5° | 108.2° |
C02 | C04 | H8 | 107.5° | 108.2° |
N06 | C07 | N01 | 121.3° | 125.5° |
N06 | C07 | C08 | 119.3° | 117.3° |
O03 | C02 | N01 | 120.1° | 121.5° |
C02 | N01 | C07 | 121.1° | 121.8° |
N01 | C07 | C08 | 119.4° | 117.3° |
C07 | C08 | C09 | 110.4° | 109.4° |
C07 | C08 | H10 | 109.2° | 109.5° |
C07 | C08 | H11 | 109.2° | 109.4° |
C08 | C09 | N13 | 107.9° | 109.5° |
C08 | C09 | C10 | 111.3° | 109.5° |
C09 | C08 | H10 | 109.3° | 109.5° |
C09 | C08 | H11 | 109.3° | 109.5° |
C08 | C09 | H12 | 109.4° | 109.5° |
O15 | C14 | N13 | 120.2° | 120.0° |
O15 | C14 | O16 | 121.2° | 120.0° |
N13 | C09 | C10 | 107.9° | 109.5° |
C09 | N13 | C14 | 118.9° | 120.0° |
N13 | C09 | H12 | 110.7° | 109.4° |
C09 | N13 | H18 | 120.6° | 120.0° |
C09 | C10 | O12 | 119.7° | 120.0° |
C09 | C10 | O11 | 119.6° | 120.0° |
C10 | C09 | H12 | 109.5° | 109.5° |
N13 | C14 | O16 | 118.5° | 120.0° |
C14 | N13 | H18 | 120.5° | 120.0° |
C14 | O16 | C17 | 115.0° | 117.0° |
C28 | C27 | C24 | 120.1° | 120.1° |
C27 | C28 | C29 | 119.9° | 120.1° |
C27 | C28 | H6 | 120.0° | 120.0° |
C28 | C27 | H15 | 120.0° | 119.9° |
C27 | C24 | C18 | 132.4° | 132.2° |
C27 | C24 | C25 | 120.1° | 120.3° |
C24 | C27 | H15 | 119.9° | 120.0° |
O12 | C10 | O11 | 120.6° | 120.0° |
C28 | C29 | C30 | 119.8° | 120.3° |
C29 | C28 | H6 | 120.0° | 119.9° |
C28 | C29 | H16 | 120.1° | 119.9° |
O16 | C17 | C18 | 109.9° | 109.5° |
O16 | C17 | H1 | 109.4° | 109.4° |
O16 | C17 | H2 | 109.4° | 109.5° |
C17 | C18 | C24 | 110.0° | 110.2° |
C17 | C18 | C19 | 114.4° | 110.1° |
C18 | C17 | H1 | 109.4° | 109.5° |
C18 | C17 | H2 | 109.4° | 109.5° |
C17 | C18 | H13 | 107.9° | 110.1° |
C10 | O11 | H19 | 109.5° | 117.0° |
C18 | C24 | C25 | 107.5° | 107.6° |
C24 | C18 | C19 | 107.5° | 106.0° |
C24 | C18 | H13 | 108.5° | 110.2° |
C24 | C25 | C30 | 119.8° | 119.4° |
C24 | C25 | C26 | 109.6° | 109.4° |
C18 | C19 | C20 | 133.2° | 132.2° |
C18 | C19 | C26 | 107.2° | 107.5° |
C19 | C18 | H13 | 108.4° | 110.2° |
C29 | C30 | C25 | 120.3° | 119.9° |
C30 | C29 | H16 | 120.1° | 119.9° |
C29 | C30 | H17 | 119.9° | 120.0° |
C30 | C25 | C26 | 130.6° | 131.2° |
C25 | C30 | H17 | 119.8° | 120.1° |
C25 | C26 | C19 | 108.3° | 109.5° |
C25 | C26 | C23 | 131.7° | 131.2° |
C20 | C19 | C26 | 119.6° | 120.3° |
C19 | C20 | C21 | 120.4° | 120.0° |
C19 | C20 | H3 | 119.8° | 120.0° |
C19 | C26 | C23 | 120.0° | 119.4° |
C20 | C21 | C22 | 120.1° | 120.1° |
C21 | C20 | H3 | 119.8° | 120.0° |
C20 | C21 | H4 | 120.0° | 119.9° |
C26 | C23 | C22 | 120.0° | 120.0° |
C26 | C23 | H14 | 120.0° | 120.0° |
C21 | C22 | C23 | 120.0° | 120.2° |
C22 | C21 | H4 | 119.9° | 120.0° |
C21 | C22 | H5 | 120.0° | 119.9° |
C23 | C22 | H5 | 120.0° | 119.9° |
C22 | C23 | H14 | 120.0° | 120.0° |
H1 | C17 | H2 | 109.5° | 109.5° |
H7 | C04 | H8 | 109.5° | 108.1° |
H10 | C08 | H11 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C04 | C05 | N06 | H9 | 180.0° | 180.0° |
C05 | C04 | C02 | H7 | 121.1° | 121.7° |
C05 | C04 | C02 | H8 | 121.1° | 121.5° |
C04 | C05 | N06 | C07 | 0.2° | 0.3° |
C05 | C04 | C02 | O03 | 179.9° | 180.0° |
C05 | C04 | C02 | N01 | 0.3° | 0.2° |
C05 | C04 | H7 | H8 | 116.5° | 116.8° |
N06 | C05 | C04 | C02 | 0.0° | 0.0° |
C05 | N06 | C07 | N01 | 0.2° | 0.4° |
C05 | N06 | C07 | C08 | 179.7° | 179.7° |
N06 | C05 | C04 | H7 | 121.1° | 121.7° |
N06 | C05 | C04 | H8 | 121.1° | 121.5° |
C04 | C02 | O03 | N01 | 179.8° | 179.7° |
C04 | C02 | N01 | C07 | 0.3° | 0.2° |
C02 | C04 | H7 | H8 | 116.4° | 116.9° |
C02 | C04 | C05 | H9 | 180.0° | 180.0° |
N06 | C07 | N01 | C02 | 0.1° | 0.1° |
N06 | C07 | N01 | C08 | 179.9° | 179.9° |
N06 | C07 | C08 | C09 | 81.1° | 180.0° |
C07 | N06 | C05 | H9 | 179.8° | 179.7° |
N06 | C07 | C08 | H10 | 39.1° | 60.0° |
N06 | C07 | C08 | H11 | 158.8° | 60.1° |
O03 | C02 | N01 | C07 | 179.8° | 179.9° |
O03 | C02 | C04 | H7 | 58.8° | 58.3° |
O03 | C02 | C04 | H8 | 59.0° | 58.5° |
C02 | N01 | C07 | C08 | 180.0° | 180.0° |
N01 | C02 | C04 | H7 | 121.4° | 121.9° |
N01 | C02 | C04 | H8 | 120.8° | 121.2° |
N01 | C07 | C08 | C09 | 98.8° | 0.1° |
N01 | C07 | C08 | H10 | 141.0° | 119.9° |
N01 | C07 | C08 | H11 | 21.3° | 120.0° |
C07 | C08 | C09 | H10 | 120.1° | 120.0° |
C07 | C08 | C09 | H11 | 120.1° | 119.9° |
C07 | C08 | C09 | N13 | 50.8° | 65.0° |
C07 | C08 | C09 | C10 | 169.1° | 175.0° |
C07 | C08 | H10 | H11 | 119.6° | 120.0° |
C07 | C08 | C09 | H12 | 69.7° | 55.0° |
C08 | C09 | N13 | C10 | 120.4° | 120.0° |
C08 | C09 | N13 | H12 | 119.7° | 120.0° |
C08 | C09 | C10 | H12 | 121.2° | 120.0° |
C08 | C09 | N13 | C14 | 128.0° | 155.0° |
C08 | C09 | C10 | O12 | 91.4° | 119.8° |
C08 | C09 | C10 | O11 | 89.7° | 60.0° |
C09 | C08 | H10 | H11 | 119.6° | 120.0° |
C08 | C09 | N13 | H18 | 52.0° | 25.0° |
O15 | C14 | N13 | C09 | 18.6° | 0.0° |
O15 | C14 | N13 | O16 | 179.9° | 180.0° |
O15 | C14 | O16 | C17 | 9.6° | 0.0° |
O15 | C14 | N13 | H18 | 161.4° | 180.0° |
N13 | C09 | C10 | H12 | 120.6° | 119.9° |
C09 | N13 | C14 | H18 | 180.0° | 180.0° |
C09 | N13 | C14 | O16 | 161.3° | 180.0° |
N13 | C09 | C10 | O12 | 150.3° | 0.3° |
N13 | C09 | C10 | O11 | 28.6° | 180.0° |
N13 | C09 | C08 | H10 | 170.9° | 175.0° |
N13 | C09 | C08 | H11 | 69.3° | 55.0° |
C10 | C09 | N13 | C14 | 111.5° | 85.0° |
C09 | C10 | O12 | O11 | 178.9° | 179.8° |
C10 | C09 | C08 | H10 | 70.8° | 55.0° |
C10 | C09 | C08 | H11 | 48.9° | 65.0° |
C10 | C09 | N13 | H18 | 68.5° | 95.0° |
C09 | C10 | O11 | H19 | 178.9° | 180.0° |
N13 | C14 | O16 | C17 | 170.3° | 180.0° |
C14 | N13 | C09 | H12 | 8.3° | 35.0° |
C14 | O16 | C17 | C18 | 79.0° | 180.0° |
C14 | O16 | C17 | H1 | 161.0° | 60.0° |
C14 | O16 | C17 | H2 | 41.1° | 60.0° |
O16 | C14 | N13 | H18 | 18.7° | 0.0° |
C28 | C27 | C24 | H15 | 180.0° | 180.0° |
C27 | C28 | C29 | H6 | 180.0° | 179.9° |
C28 | C27 | C24 | C18 | 179.4° | 180.0° |
C28 | C27 | C24 | C25 | 0.4° | 0.1° |
C27 | C28 | C29 | C30 | 0.6° | 0.1° |
C27 | C28 | C29 | H16 | 179.4° | 180.0° |
C24 | C27 | C28 | C29 | 0.0° | 0.0° |
C27 | C24 | C18 | C17 | 55.0° | 60.9° |
C27 | C24 | C18 | C25 | 179.1° | 180.0° |
C27 | C24 | C18 | C19 | 179.9° | 180.0° |
C27 | C24 | C25 | C30 | 0.2° | 0.0° |
C27 | C24 | C25 | C26 | 179.6° | 179.9° |
C24 | C27 | C28 | H6 | 180.0° | 179.9° |
C27 | C24 | C18 | H13 | 62.9° | 60.8° |
O12 | C10 | C09 | H12 | 29.8° | 120.2° |
O12 | C10 | O11 | H19 | 0.0° | 0.2° |
C28 | C29 | C30 | H16 | 180.0° | 179.9° |
C28 | C29 | C30 | C25 | 0.8° | 0.1° |
C29 | C28 | C27 | H15 | 180.0° | 180.0° |
C28 | C29 | C30 | H17 | 179.2° | 179.9° |
O16 | C17 | C18 | H1 | 120.1° | 119.9° |
O16 | C17 | C18 | H2 | 120.1° | 120.0° |
O16 | C17 | C18 | C24 | 171.0° | 175.0° |
O16 | C17 | C18 | C19 | 49.9° | 68.4° |
O16 | C17 | H1 | H2 | 119.8° | 120.0° |
O16 | C17 | C18 | H13 | 70.8° | 53.3° |
C17 | C18 | C24 | C19 | 125.2° | 119.1° |
C17 | C18 | C24 | H13 | 117.8° | 121.6° |
C17 | C18 | C24 | C25 | 125.9° | 119.2° |
C17 | C18 | C19 | H13 | 120.5° | 121.6° |
C17 | C18 | C19 | C20 | 57.4° | 60.9° |
C17 | C18 | C19 | C26 | 123.3° | 119.1° |
C18 | C17 | H1 | H2 | 119.8° | 120.0° |
O11 | C10 | C09 | H12 | 149.2° | 60.0° |
C24 | C18 | C19 | H13 | 117.1° | 119.2° |
C18 | C24 | C25 | C30 | 179.4° | 180.0° |
C18 | C24 | C25 | C26 | 0.4° | 0.1° |
C24 | C18 | C19 | C20 | 179.8° | 180.0° |
C24 | C18 | C19 | C26 | 0.8° | 0.0° |
C24 | C18 | C17 | H1 | 50.9° | 55.1° |
C24 | C18 | C17 | H2 | 68.9° | 65.0° |
C18 | C24 | C27 | H15 | 0.6° | 0.0° |
C25 | C24 | C18 | C19 | 0.8° | 0.1° |
C24 | C25 | C30 | C29 | 0.4° | 0.0° |
C24 | C25 | C30 | C26 | 179.8° | 179.8° |
C24 | C25 | C26 | C19 | 0.1° | 0.1° |
C24 | C25 | C26 | C23 | 179.6° | 179.3° |
C25 | C24 | C18 | H13 | 116.2° | 119.2° |
C25 | C24 | C27 | H15 | 179.6° | 179.9° |
C24 | C25 | C30 | H17 | 179.6° | 180.0° |
C18 | C19 | C26 | C25 | 0.6° | 0.1° |
C18 | C19 | C20 | C26 | 179.3° | 180.0° |
C18 | C19 | C20 | C21 | 179.4° | 180.0° |
C18 | C19 | C26 | C23 | 179.8° | 179.4° |
C19 | C18 | C17 | H1 | 70.1° | 171.6° |
C19 | C18 | C17 | H2 | 170.0° | 51.6° |
C18 | C19 | C20 | H3 | 0.6° | 0.3° |
C29 | C30 | C25 | H17 | 180.0° | 180.0° |
C29 | C30 | C25 | C26 | 179.8° | 179.8° |
C30 | C29 | C28 | H6 | 179.4° | 180.0° |
C30 | C25 | C26 | C19 | 179.9° | 180.0° |
C30 | C25 | C26 | C23 | 0.5° | 0.8° |
C25 | C30 | C29 | H16 | 179.2° | 180.0° |
C25 | C26 | C19 | C20 | 180.0° | 179.9° |
C25 | C26 | C19 | C23 | 179.6° | 179.3° |
C25 | C26 | C23 | C22 | 180.0° | 179.9° |
C25 | C26 | C23 | H14 | 0.0° | 0.8° |
C26 | C25 | C30 | H17 | 0.2° | 0.2° |
C19 | C20 | C21 | H3 | 180.0° | 179.7° |
C20 | C19 | C26 | C23 | 0.4° | 0.6° |
C19 | C20 | C21 | C22 | 0.1° | 0.3° |
C19 | C20 | C21 | H4 | 179.9° | 179.7° |
C20 | C19 | C18 | H13 | 63.1° | 60.7° |
C26 | C19 | C20 | C21 | 0.1° | 0.0° |
C19 | C26 | C23 | C22 | 0.5° | 0.9° |
C26 | C19 | C20 | H3 | 179.9° | 179.7° |
C26 | C19 | C18 | H13 | 116.3° | 119.2° |
C19 | C26 | C23 | H14 | 179.5° | 180.0° |
C20 | C21 | C22 | H4 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.1° | 0.1° |
C20 | C21 | C22 | H5 | 179.9° | 179.9° |
C26 | C23 | C22 | C21 | 0.4° | 0.7° |
C26 | C23 | C22 | H14 | 180.0° | 179.1° |
C26 | C23 | C22 | H5 | 179.6° | 179.5° |
C21 | C22 | C23 | H5 | 180.0° | 179.9° |
C22 | C21 | C20 | H3 | 179.9° | 180.0° |
C21 | C22 | C23 | H14 | 179.6° | 179.8° |
C23 | C22 | C21 | H4 | 179.9° | 180.0° |
H1 | C17 | C18 | H13 | 169.1° | 66.6° |
H2 | C17 | C18 | H13 | 49.3° | 173.3° |
H3 | C20 | C21 | H4 | 0.1° | 0.0° |
H4 | C21 | C22 | H5 | 0.1° | 0.1° |
H5 | C22 | C23 | H14 | 0.4° | 0.4° |
H6 | C28 | C27 | H15 | 0.0° | 0.1° |
H6 | C28 | C29 | H16 | 0.6° | 0.1° |
H7 | C04 | C05 | H9 | 58.9° | 58.4° |
H8 | C04 | C05 | H9 | 58.9° | 58.5° |
H10 | C08 | C09 | H12 | 50.4° | 65.0° |
H11 | C08 | C09 | H12 | 170.2° | 174.9° |
H12 | C09 | N13 | H18 | 171.7° | 145.0° |
H16 | C29 | C30 | H17 | 0.8° | 0.0° |