9EC
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C25 | N23 | sing | 1.47Å | 1.49Å | |
C24 | N23 | sing | 1.47Å | 1.49Å | |
N23 | C19 | sing | 1.49Å | 1.42Å | |
N23 | C26 | sing | 1.49Å | 1.42Å | |
C19 | C18 | sing | 1.54Å | 1.50Å | |
C19 | C20 | sing | 1.55Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.55Å | |
C20 | O22 | sing | 1.43Å | 1.41Å | |
C20 | C21 | sing | 1.54Å | 1.41Å | |
C26 | C27 | sing | 1.52Å | 1.50Å | |
C26 | C21 | sing | 1.55Å | 1.54Å | |
C17 | C27 | sing | 1.53Å | 1.55Å | |
C17 | O16 | sing | 1.45Å | 1.42Å | |
O22 | C21 | sing | 1.43Å | 1.41Å | |
O01 | C02 | doub | 1.21Å | 1.19Å | |
O16 | C02 | sing | 1.35Å | 1.42Å | |
C14 | C13 | doub | 1.34Å | 1.46Å | Aromatic |
C14 | S15 | sing | 1.76Å | 1.56Å | Aromatic |
C02 | N03 | sing | 1.35Å | 1.47Å | |
C13 | C12 | sing | 1.38Å | 1.60Å | Aromatic |
S15 | C11 | sing | 1.76Å | 1.56Å | Aromatic |
N03 | C04 | sing | 1.40Å | 1.47Å | |
C12 | C11 | doub | 1.35Å | 1.46Å | Aromatic |
C11 | C10 | sing | 1.48Å | 1.54Å | |
C04 | C10 | doub | 1.40Å | 1.40Å | Aromatic |
C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
C10 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
C09 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C07 | F08 | sing | 1.35Å | 1.37Å | |
C12 | H37 | sing | 1.08Å | 1.08Å | |
C13 | H38 | sing | 1.08Å | 1.08Å | |
C14 | H39 | sing | 1.08Å | 1.08Å | |
C05 | H34 | sing | 1.08Å | 1.08Å | |
C06 | H35 | sing | 1.08Å | 1.08Å | |
C09 | H36 | sing | 1.08Å | 1.08Å | |
C17 | H28 | sing | 1.09Å | 1.10Å | |
C18 | H40 | sing | 1.09Å | 1.10Å | |
C18 | H41 | sing | 1.09Å | 1.10Å | |
C19 | H29 | sing | 1.09Å | 1.10Å | |
C20 | H30 | sing | 1.09Å | 1.10Å | |
C21 | H31 | sing | 1.09Å | 1.10Å | |
C24 | H43 | sing | 1.09Å | 1.10Å | |
C24 | H42 | sing | 1.09Å | 1.10Å | |
C24 | H44 | sing | 1.09Å | 1.10Å | |
C25 | H45 | sing | 1.09Å | 1.10Å | |
C25 | H46 | sing | 1.09Å | 1.10Å | |
C25 | H47 | sing | 1.09Å | 1.10Å | |
C26 | H32 | sing | 1.09Å | 1.10Å | |
C27 | H49 | sing | 1.09Å | 1.10Å | |
C27 | H48 | sing | 1.09Å | 1.10Å | |
N03 | H33 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | N23 | C24 | 101.2° | 110.6° |
C25 | N23 | C19 | 115.2° | 110.6° |
C25 | N23 | C26 | 115.3° | 110.5° |
N23 | C25 | H45 | 109.5° | 109.5° |
N23 | C25 | H46 | 109.4° | 109.5° |
N23 | C25 | H47 | 109.5° | 109.5° |
C24 | N23 | C19 | 112.3° | 110.6° |
C24 | N23 | C26 | 111.9° | 111.3° |
N23 | C24 | H43 | 109.5° | 109.5° |
N23 | C24 | H42 | 109.4° | 109.4° |
N23 | C24 | H44 | 109.4° | 109.5° |
C19 | N23 | C26 | 101.5° | 103.1° |
N23 | C19 | C18 | 112.8° | 107.2° |
N23 | C19 | C20 | 105.3° | 104.2° |
N23 | C19 | H29 | 112.0° | 112.8° |
N23 | C26 | C27 | 112.7° | 107.8° |
N23 | C26 | C21 | 104.9° | 103.9° |
N23 | C26 | H32 | 112.1° | 112.2° |
C18 | C19 | C20 | 105.4° | 107.8° |
C19 | C18 | C17 | 112.8° | 108.9° |
C19 | C18 | H40 | 108.6° | 109.6° |
C19 | C18 | H41 | 108.6° | 109.7° |
C18 | C19 | H29 | 110.7° | 112.2° |
C19 | C20 | O22 | 124.8° | 118.0° |
C19 | C20 | C21 | 104.6° | 104.8° |
C20 | C19 | H29 | 110.3° | 112.2° |
C19 | C20 | H30 | 115.6° | 117.9° |
C18 | C17 | C27 | 113.4° | 109.7° |
C18 | C17 | O16 | 110.9° | 109.4° |
C18 | C17 | H28 | 108.7° | 109.4° |
C17 | C18 | H40 | 108.6° | 109.5° |
C17 | C18 | H41 | 108.6° | 109.6° |
O22 | C20 | C21 | 60.1° | 57.3° |
C20 | O22 | C21 | 59.8° | 65.4° |
O22 | C20 | H30 | 118.0° | 120.0° |
C20 | C21 | C26 | 105.3° | 104.8° |
C20 | C21 | O22 | 60.1° | 57.3° |
C21 | C20 | H30 | 118.1° | 123.7° |
C20 | C21 | H31 | 118.0° | 122.6° |
C27 | C26 | C21 | 105.4° | 108.7° |
C26 | C27 | C17 | 112.8° | 108.7° |
C27 | C26 | H32 | 110.9° | 112.1° |
C26 | C27 | H49 | 108.6° | 109.5° |
C26 | C27 | H48 | 108.7° | 109.8° |
C26 | C21 | O22 | 124.7° | 118.5° |
C26 | C21 | H31 | 115.5° | 118.0° |
C21 | C26 | H32 | 110.3° | 111.7° |
C27 | C17 | O16 | 104.8° | 109.4° |
C27 | C17 | H28 | 108.7° | 109.5° |
C17 | C27 | H49 | 108.7° | 109.5° |
C17 | C27 | H48 | 108.6° | 109.5° |
C17 | O16 | C02 | 116.6° | 117.0° |
O16 | C17 | H28 | 110.4° | 109.4° |
O22 | C21 | H31 | 117.9° | 120.0° |
O01 | C02 | O16 | 123.5° | 120.0° |
O01 | C02 | N03 | 125.4° | 120.0° |
O16 | C02 | N03 | 111.1° | 120.0° |
C13 | C14 | S15 | 108.0° | 109.8° |
C14 | C13 | C12 | 108.1° | 115.0° |
C14 | C13 | H38 | 125.9° | 122.5° |
C13 | C14 | H39 | 126.0° | 125.1° |
C14 | S15 | C11 | 107.8° | 91.0° |
S15 | C14 | H39 | 126.0° | 125.1° |
C02 | N03 | C04 | 129.8° | 120.0° |
C02 | N03 | H33 | 115.1° | 120.0° |
C13 | C12 | C11 | 108.2° | 114.7° |
C13 | C12 | H37 | 125.9° | 122.7° |
C12 | C13 | H38 | 125.9° | 122.5° |
S15 | C11 | C12 | 107.9° | 109.4° |
S15 | C11 | C10 | 126.4° | 125.3° |
N03 | C04 | C10 | 120.6° | 120.1° |
N03 | C04 | C05 | 119.6° | 120.1° |
C04 | N03 | H33 | 115.1° | 120.0° |
C12 | C11 | C10 | 125.7° | 125.3° |
C11 | C12 | H37 | 125.9° | 122.6° |
C11 | C10 | C04 | 121.3° | 120.2° |
C11 | C10 | C09 | 118.9° | 120.2° |
C10 | C04 | C05 | 119.9° | 119.8° |
C04 | C10 | C09 | 119.8° | 119.6° |
C04 | C05 | C06 | 120.1° | 120.1° |
C04 | C05 | H34 | 119.9° | 119.9° |
C10 | C09 | C07 | 120.2° | 120.0° |
C10 | C09 | H36 | 119.9° | 120.0° |
C05 | C06 | C07 | 119.9° | 120.3° |
C06 | C05 | H34 | 119.9° | 120.0° |
C05 | C06 | H35 | 120.0° | 119.8° |
C09 | C07 | C06 | 120.1° | 120.2° |
C09 | C07 | F08 | 119.4° | 119.9° |
C07 | C09 | H36 | 119.9° | 120.0° |
C06 | C07 | F08 | 120.5° | 119.8° |
C07 | C06 | H35 | 120.1° | 119.9° |
H40 | C18 | H41 | 109.5° | 109.5° |
H43 | C24 | H42 | 109.5° | 109.5° |
H43 | C24 | H44 | 109.5° | 109.5° |
H42 | C24 | H44 | 109.5° | 109.4° |
H45 | C25 | H46 | 109.5° | 109.5° |
H45 | C25 | H47 | 109.5° | 109.5° |
H46 | C25 | H47 | 109.5° | 109.5° |
H49 | C27 | H48 | 109.5° | 109.7° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | N23 | C24 | C19 | 123.3° | 122.9° |
C25 | N23 | C24 | C26 | 123.3° | 123.2° |
C25 | N23 | C19 | C26 | 125.2° | 118.1° |
C25 | N23 | C19 | C18 | 52.2° | 46.1° |
C25 | N23 | C19 | C20 | 166.7° | 160.2° |
C25 | N23 | C26 | C27 | 51.9° | 45.5° |
C25 | N23 | C26 | C21 | 166.1° | 160.7° |
C25 | N23 | C19 | H29 | 73.5° | 77.8° |
C25 | N23 | C24 | H43 | 180.0° | 65.2° |
C25 | N23 | C24 | H42 | 60.0° | 174.8° |
C25 | N23 | C24 | H44 | 60.0° | 54.9° |
N23 | C25 | H45 | H46 | 120.0° | 120.0° |
N23 | C25 | H45 | H47 | 120.0° | 120.0° |
N23 | C25 | H46 | H47 | 120.0° | 120.0° |
C25 | N23 | C26 | H32 | 74.1° | 78.4° |
C24 | N23 | C19 | C26 | 119.7° | 119.0° |
C24 | N23 | C19 | C18 | 167.3° | 169.0° |
C24 | N23 | C19 | C20 | 78.3° | 76.9° |
C24 | N23 | C26 | C27 | 166.8° | 168.7° |
C24 | N23 | C26 | C21 | 79.0° | 76.1° |
C24 | N23 | C19 | H29 | 41.6° | 45.0° |
N23 | C24 | H43 | H42 | 120.0° | 120.0° |
N23 | C24 | H43 | H44 | 120.0° | 120.0° |
N23 | C24 | H42 | H44 | 120.0° | 119.9° |
C24 | N23 | C25 | H45 | 180.0° | 55.6° |
C24 | N23 | C25 | H46 | 60.0° | 175.6° |
C24 | N23 | C25 | H47 | 60.0° | 64.4° |
C24 | N23 | C26 | H32 | 40.8° | 44.8° |
N23 | C19 | C18 | C20 | 114.4° | 111.7° |
N23 | C19 | C18 | H29 | 126.4° | 124.3° |
N23 | C19 | C20 | H29 | 120.9° | 122.3° |
N23 | C19 | C18 | C17 | 51.5° | 64.1° |
N23 | C19 | C20 | O22 | 37.5° | 35.4° |
N23 | C19 | C20 | C21 | 26.0° | 25.2° |
C19 | N23 | C26 | C27 | 73.3° | 72.7° |
C19 | N23 | C26 | C21 | 40.9° | 42.5° |
N23 | C19 | C18 | H40 | 172.0° | 55.8° |
N23 | C19 | C18 | H41 | 69.0° | 176.0° |
N23 | C19 | C20 | H30 | 157.5° | 167.3° |
C19 | N23 | C24 | H43 | 56.7° | 57.7° |
C19 | N23 | C24 | H42 | 176.6° | 62.3° |
C19 | N23 | C24 | H44 | 63.3° | 177.8° |
C19 | N23 | C25 | H45 | 58.7° | 178.5° |
C19 | N23 | C25 | H46 | 61.3° | 61.5° |
C19 | N23 | C25 | H47 | 178.7° | 58.5° |
C19 | N23 | C26 | H32 | 160.7° | 163.4° |
C26 | N23 | C19 | C18 | 73.0° | 72.0° |
C26 | N23 | C19 | C20 | 41.4° | 42.1° |
N23 | C26 | C21 | C20 | 25.1° | 26.2° |
N23 | C26 | C27 | C21 | 113.9° | 112.0° |
N23 | C26 | C27 | H32 | 126.7° | 124.0° |
N23 | C26 | C21 | H32 | 121.0° | 121.2° |
N23 | C26 | C27 | C17 | 52.0° | 64.4° |
N23 | C26 | C21 | O22 | 38.9° | 34.4° |
C26 | N23 | C19 | H29 | 161.2° | 164.1° |
N23 | C26 | C21 | H31 | 157.2° | 166.7° |
C26 | N23 | C24 | H43 | 56.7° | 171.7° |
C26 | N23 | C24 | H42 | 63.3° | 51.6° |
C26 | N23 | C24 | H44 | 176.7° | 68.3° |
C26 | N23 | C25 | H45 | 59.0° | 68.0° |
C26 | N23 | C25 | H46 | 179.1° | 52.0° |
C26 | N23 | C25 | H47 | 61.0° | 172.0° |
N23 | C26 | C27 | H49 | 68.5° | 175.9° |
N23 | C26 | C27 | H48 | 172.5° | 55.4° |
C18 | C19 | C20 | H29 | 119.5° | 124.0° |
C19 | C18 | C17 | H40 | 120.5° | 119.8° |
C19 | C18 | C17 | H41 | 120.5° | 120.0° |
C18 | C19 | C20 | O22 | 157.1° | 149.1° |
C18 | C19 | C20 | C21 | 93.6° | 88.5° |
C19 | C18 | C17 | C27 | 26.0° | 54.0° |
C19 | C18 | C17 | O16 | 91.5° | 66.0° |
C19 | C18 | C17 | H28 | 147.0° | 174.1° |
C19 | C18 | H40 | H41 | 118.5° | 120.3° |
C18 | C19 | C20 | H30 | 38.0° | 53.6° |
C20 | C19 | C18 | C17 | 62.9° | 47.6° |
C19 | C20 | O22 | C21 | 87.4° | 90.2° |
C19 | C20 | O22 | H30 | 164.6° | 156.8° |
C19 | C20 | C21 | H30 | 130.1° | 139.4° |
C19 | C20 | C21 | C26 | 0.5° | 0.7° |
C20 | C19 | C18 | H40 | 57.6° | 167.4° |
C20 | C19 | C18 | H41 | 176.6° | 72.3° |
C19 | C20 | C21 | H31 | 130.2° | 138.9° |
C18 | C17 | C27 | C26 | 26.3° | 54.2° |
C18 | C17 | C27 | O16 | 121.0° | 120.0° |
C18 | C17 | C27 | H28 | 120.9° | 120.1° |
C18 | C17 | O16 | H28 | 120.5° | 119.9° |
C18 | C17 | O16 | C02 | 85.0° | 89.7° |
C17 | C18 | H40 | H41 | 118.5° | 120.2° |
C17 | C18 | C19 | H29 | 177.9° | 171.6° |
C18 | C17 | C27 | H49 | 94.2° | 173.8° |
C18 | C17 | C27 | H48 | 146.8° | 65.8° |
O22 | C20 | C21 | H30 | 107.9° | 106.7° |
C20 | O22 | C21 | C26 | 88.4° | 89.8° |
O22 | C20 | C19 | H29 | 83.4° | 86.9° |
O22 | C20 | C21 | H31 | 107.8° | 107.1° |
C20 | C21 | C26 | C27 | 94.1° | 88.4° |
C20 | C21 | C26 | H31 | 132.1° | 140.6° |
C21 | C20 | C19 | H29 | 146.9° | 147.5° |
C20 | C21 | C26 | H32 | 146.1° | 147.3° |
C27 | C26 | C21 | H32 | 119.8° | 124.3° |
C26 | C27 | C17 | H49 | 120.5° | 119.6° |
C26 | C27 | C17 | H48 | 120.5° | 120.0° |
C26 | C27 | C17 | O16 | 94.7° | 65.9° |
C27 | C26 | C21 | O22 | 158.1° | 148.9° |
C26 | C27 | C17 | H28 | 147.2° | 174.2° |
C27 | C26 | C21 | H31 | 38.0° | 52.2° |
C26 | C27 | H49 | H48 | 118.5° | 120.5° |
C21 | C26 | C27 | C17 | 61.9° | 47.6° |
C26 | C21 | O22 | H31 | 163.6° | 158.5° |
C26 | C21 | C20 | H30 | 130.6° | 138.7° |
C21 | C26 | C27 | H49 | 177.6° | 72.1° |
C21 | C26 | C27 | H48 | 58.6° | 167.4° |
C27 | C17 | O16 | H28 | 116.9° | 119.9° |
C27 | C17 | O16 | C02 | 152.4° | 150.0° |
C27 | C17 | C18 | H40 | 146.5° | 65.9° |
C27 | C17 | C18 | H41 | 94.5° | 174.0° |
C17 | C27 | C26 | H32 | 178.7° | 171.6° |
C17 | C27 | H49 | H48 | 118.5° | 120.3° |
C17 | O16 | C02 | O01 | 11.5° | 0.1° |
C17 | O16 | C02 | N03 | 168.8° | 180.0° |
O16 | C17 | C18 | H40 | 29.0° | 174.1° |
O16 | C17 | C18 | H41 | 148.0° | 53.9° |
O16 | C17 | C27 | H49 | 144.8° | 53.8° |
O16 | C17 | C27 | H48 | 25.8° | 174.2° |
O22 | C21 | C26 | H32 | 82.1° | 86.8° |
O01 | C02 | O16 | N03 | 179.7° | 179.9° |
O01 | C02 | N03 | C04 | 162.9° | 5.9° |
O01 | C02 | N03 | H33 | 17.2° | 174.1° |
O16 | C02 | N03 | C04 | 17.4° | 174.2° |
C02 | O16 | C17 | H28 | 35.5° | 30.1° |
O16 | C02 | N03 | H33 | 162.5° | 5.8° |
C13 | C14 | S15 | H39 | 180.0° | 179.8° |
C14 | C13 | C12 | H38 | 180.0° | 180.0° |
C13 | C14 | S15 | C11 | 0.0° | 0.3° |
C14 | C13 | C12 | C11 | 0.1° | 0.0° |
C14 | C13 | C12 | H37 | 179.9° | 180.0° |
S15 | C14 | C13 | C12 | 0.1° | 0.2° |
C14 | S15 | C11 | C12 | 0.1° | 0.3° |
C14 | S15 | C11 | C10 | 179.8° | 179.9° |
S15 | C14 | C13 | H38 | 179.9° | 179.8° |
C02 | N03 | C04 | H33 | 180.0° | 180.0° |
C02 | N03 | C04 | C10 | 83.9° | 155.2° |
C02 | N03 | C04 | C05 | 96.0° | 24.7° |
C13 | C12 | C11 | S15 | 0.1° | 0.2° |
C13 | C12 | C11 | H37 | 180.0° | 180.0° |
C13 | C12 | C11 | C10 | 179.8° | 180.0° |
C12 | C13 | C14 | H39 | 179.9° | 180.0° |
S15 | C11 | C12 | C10 | 179.7° | 179.8° |
S15 | C11 | C10 | C04 | 34.2° | 50.0° |
S15 | C11 | C10 | C09 | 145.9° | 129.7° |
S15 | C11 | C12 | H37 | 179.9° | 179.8° |
C11 | S15 | C14 | H39 | 180.0° | 179.9° |
N03 | C04 | C10 | C11 | 0.1° | 0.3° |
N03 | C04 | C10 | C05 | 179.9° | 180.0° |
N03 | C04 | C10 | C09 | 179.9° | 180.0° |
N03 | C04 | C05 | C06 | 180.0° | 180.0° |
N03 | C04 | C05 | H34 | 0.0° | 0.1° |
C12 | C11 | C10 | C04 | 146.2° | 130.2° |
C12 | C11 | C10 | C09 | 33.7° | 50.1° |
C11 | C12 | C13 | H38 | 179.9° | 180.0° |
C11 | C10 | C04 | C09 | 179.9° | 179.7° |
C11 | C10 | C04 | C05 | 179.8° | 179.7° |
C11 | C10 | C09 | C07 | 179.9° | 179.7° |
C10 | C11 | C12 | H37 | 0.2° | 0.0° |
C11 | C10 | C09 | H36 | 0.1° | 0.1° |
C10 | C04 | C05 | C06 | 0.1° | 0.1° |
C04 | C10 | C09 | C07 | 0.0° | 0.0° |
C10 | C04 | C05 | H34 | 179.9° | 179.9° |
C04 | C10 | C09 | H36 | 180.0° | 179.8° |
C10 | C04 | N03 | H33 | 96.1° | 24.7° |
C05 | C04 | C10 | C09 | 0.1° | 0.0° |
C04 | C05 | C06 | H34 | 180.0° | 179.9° |
C04 | C05 | C06 | C07 | 0.2° | 0.0° |
C04 | C05 | C06 | H35 | 179.9° | 179.9° |
C05 | C04 | N03 | H33 | 84.0° | 155.3° |
C10 | C09 | C07 | H36 | 180.0° | 179.8° |
C10 | C09 | C07 | C06 | 0.0° | 0.1° |
C10 | C09 | C07 | F08 | 179.9° | 180.0° |
C05 | C06 | C07 | C09 | 0.1° | 0.1° |
C05 | C06 | C07 | H35 | 180.0° | 179.9° |
C05 | C06 | C07 | F08 | 180.0° | 180.0° |
C09 | C07 | C06 | F08 | 180.0° | 179.9° |
C09 | C07 | C06 | H35 | 179.9° | 180.0° |
C07 | C06 | C05 | H34 | 179.8° | 179.9° |
C06 | C07 | C09 | H36 | 180.0° | 179.7° |
F08 | C07 | C06 | H35 | 0.0° | 0.1° |
F08 | C07 | C09 | H36 | 0.1° | 0.2° |
H37 | C12 | C13 | H38 | 0.1° | 0.1° |
H38 | C13 | C14 | H39 | 0.1° | 0.0° |
H34 | C05 | C06 | H35 | 0.1° | 0.0° |
H28 | C17 | C18 | H40 | 92.5° | 54.2° |
H28 | C17 | C18 | H41 | 26.5° | 65.9° |
H28 | C17 | C27 | H49 | 26.7° | 66.1° |
H28 | C17 | C27 | H48 | 92.3° | 54.3° |
H40 | C18 | C19 | H29 | 61.6° | 68.6° |
H41 | C18 | C19 | H29 | 57.4° | 51.7° |
H29 | C19 | C20 | H30 | 81.5° | 70.4° |
H30 | C20 | C21 | H31 | 0.1° | 0.4° |
H31 | C21 | C26 | H32 | 81.8° | 72.1° |
H43 | C24 | H42 | H44 | 120.0° | 120.0° |
H45 | C25 | H46 | H47 | 120.0° | 120.0° |
H32 | C26 | C27 | H49 | 58.2° | 52.0° |
H32 | C26 | C27 | H48 | 60.8° | 68.6° |