I0U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C05 | sing | 1.51Å | 1.50Å | |
C05 | O06 | doub | 1.21Å | 1.22Å | |
C05 | N07 | sing | 1.35Å | 1.37Å | |
N07 | C52 | sing | 1.47Å | 1.47Å | |
N07 | C08 | sing | 1.47Å | 1.47Å | |
C08 | C11 | sing | 1.53Å | 1.51Å | |
C11 | C14 | sing | 1.53Å | 1.52Å | |
C14 | C17 | sing | 1.53Å | 1.52Å | |
C17 | C19 | sing | 1.53Å | 1.51Å | |
C19 | N22 | sing | 1.46Å | 1.47Å | |
N22 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
N22 | C23 | sing | 1.37Å | 1.38Å | Aromatic |
C23 | N24 | doub | 1.31Å | 1.32Å | Aromatic |
N24 | C25 | sing | 1.36Å | 1.40Å | Aromatic |
C25 | C34 | doub | 1.41Å | 1.39Å | Aromatic |
C25 | C26 | sing | 1.40Å | 1.40Å | Aromatic |
C26 | C28 | doub | 1.38Å | 1.38Å | Aromatic |
C28 | BR29 | sing | 1.89Å | 1.90Å | |
C28 | C30 | sing | 1.39Å | 1.38Å | Aromatic |
C30 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
C32 | C34 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | C35 | sing | 1.48Å | 1.45Å | |
C35 | C50 | doub | 1.38Å | 1.36Å | |
C35 | C36 | sing | 1.41Å | 1.44Å | |
C36 | C38 | doub | 1.36Å | 1.35Å | |
C38 | C39 | sing | 1.51Å | 1.50Å | |
C38 | C43 | sing | 1.41Å | 1.44Å | |
C43 | O44 | doub | 1.22Å | 1.23Å | |
C43 | N45 | sing | 1.35Å | 1.40Å | |
N45 | C46 | sing | 1.46Å | 1.46Å | |
N45 | C50 | sing | 1.35Å | 1.37Å | |
C17 | C52 | sing | 1.53Å | 1.52Å | |
C17 | H18 | sing | 1.09Å | 1.10Å | |
C26 | H27 | sing | 1.08Å | 1.08Å | |
C01 | H03 | sing | 1.09Å | 1.10Å | |
C01 | H04 | sing | 1.09Å | 1.10Å | |
C01 | H02 | sing | 1.09Å | 1.10Å | |
C08 | H10 | sing | 1.09Å | 1.10Å | |
C08 | H09 | sing | 1.09Å | 1.10Å | |
C11 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C14 | H16 | sing | 1.09Å | 1.10Å | |
C14 | H15 | sing | 1.09Å | 1.10Å | |
C19 | H21 | sing | 1.09Å | 1.10Å | |
C19 | H20 | sing | 1.09Å | 1.10Å | |
C30 | H31 | sing | 1.08Å | 1.08Å | |
C32 | H33 | sing | 1.08Å | 1.08Å | |
C36 | H37 | sing | 1.08Å | 1.08Å | |
C39 | H42 | sing | 1.09Å | 1.10Å | |
C39 | H41 | sing | 1.09Å | 1.10Å | |
C39 | H40 | sing | 1.09Å | 1.10Å | |
C46 | H49 | sing | 1.09Å | 1.10Å | |
C46 | H48 | sing | 1.09Å | 1.10Å | |
C46 | H47 | sing | 1.09Å | 1.10Å | |
C50 | H51 | sing | 1.08Å | 1.08Å | |
C52 | H54 | sing | 1.09Å | 1.10Å | |
C52 | H53 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C05 | O06 | 120.8° | 120.0° |
C01 | C05 | N07 | 118.5° | 120.0° |
C05 | C01 | H03 | 109.5° | 109.5° |
C05 | C01 | H04 | 109.5° | 109.5° |
C05 | C01 | H02 | 109.5° | 109.5° |
O06 | C05 | N07 | 120.6° | 120.0° |
C05 | N07 | C52 | 123.7° | 120.6° |
C05 | N07 | C08 | 122.8° | 120.6° |
C52 | N07 | C08 | 113.2° | 118.7° |
N07 | C52 | C17 | 111.7° | 108.8° |
N07 | C52 | H54 | 108.9° | 109.6° |
N07 | C52 | H53 | 108.9° | 109.5° |
N07 | C08 | C11 | 112.6° | 108.8° |
N07 | C08 | H10 | 108.7° | 109.6° |
N07 | C08 | H09 | 108.7° | 109.6° |
C08 | C11 | C14 | 111.2° | 109.3° |
C11 | C08 | H10 | 108.7° | 109.6° |
C11 | C08 | H09 | 108.7° | 109.6° |
C08 | C11 | H12 | 109.0° | 109.6° |
C08 | C11 | H13 | 109.0° | 109.5° |
C11 | C14 | C17 | 111.4° | 109.5° |
C14 | C11 | H12 | 109.0° | 109.5° |
C14 | C11 | H13 | 109.1° | 109.4° |
C11 | C14 | H16 | 109.0° | 109.5° |
C11 | C14 | H15 | 109.0° | 109.5° |
C14 | C17 | C19 | 112.6° | 109.5° |
C14 | C17 | C52 | 108.8° | 109.3° |
C14 | C17 | H18 | 108.4° | 109.6° |
C17 | C14 | H16 | 109.0° | 109.5° |
C17 | C14 | H15 | 109.0° | 109.4° |
C17 | C19 | N22 | 112.6° | 109.5° |
C19 | C17 | C52 | 110.2° | 109.5° |
C19 | C17 | H18 | 108.4° | 109.5° |
C17 | C19 | H21 | 108.7° | 109.4° |
C17 | C19 | H20 | 108.7° | 109.5° |
C19 | N22 | C34 | 124.1° | 126.4° |
C19 | N22 | C23 | 129.8° | 126.4° |
N22 | C19 | H21 | 108.7° | 109.4° |
N22 | C19 | H20 | 108.7° | 109.5° |
C34 | N22 | C23 | 106.1° | 107.2° |
N22 | C34 | C25 | 105.8° | 106.2° |
N22 | C34 | C32 | 131.9° | 133.8° |
N22 | C23 | N24 | 113.0° | 109.8° |
N22 | C23 | C35 | 124.9° | 125.2° |
C23 | N24 | C25 | 104.8° | 109.6° |
N24 | C23 | C35 | 122.0° | 125.1° |
N24 | C25 | C34 | 110.2° | 107.2° |
N24 | C25 | C26 | 130.4° | 133.4° |
C34 | C25 | C26 | 119.4° | 119.4° |
C25 | C34 | C32 | 122.4° | 120.0° |
C25 | C26 | C28 | 117.6° | 119.8° |
C25 | C26 | H27 | 121.2° | 120.1° |
C26 | C28 | BR29 | 118.7° | 119.8° |
C26 | C28 | C30 | 122.8° | 120.5° |
C28 | C26 | H27 | 121.2° | 120.1° |
BR29 | C28 | C30 | 118.5° | 119.7° |
C28 | C30 | C32 | 119.8° | 120.5° |
C28 | C30 | H31 | 120.1° | 119.8° |
C30 | C32 | C34 | 118.0° | 119.9° |
C32 | C30 | H31 | 120.1° | 119.8° |
C30 | C32 | H33 | 121.0° | 120.0° |
C34 | C32 | H33 | 121.0° | 120.1° |
C23 | C35 | C50 | 119.8° | 120.3° |
C23 | C35 | C36 | 123.1° | 120.2° |
C50 | C35 | C36 | 117.1° | 119.5° |
C35 | C50 | N45 | 122.4° | 120.5° |
C35 | C50 | H51 | 118.8° | 119.8° |
C35 | C36 | C38 | 121.9° | 119.0° |
C35 | C36 | H37 | 119.0° | 120.5° |
C36 | C38 | C39 | 122.0° | 120.3° |
C36 | C38 | C43 | 119.9° | 119.5° |
C38 | C36 | H37 | 119.0° | 120.5° |
C39 | C38 | C43 | 118.1° | 120.2° |
C38 | C39 | H42 | 109.5° | 109.5° |
C38 | C39 | H41 | 109.5° | 109.5° |
C38 | C39 | H40 | 109.4° | 109.4° |
C38 | C43 | O44 | 124.5° | 119.8° |
C38 | C43 | N45 | 116.6° | 120.5° |
O44 | C43 | N45 | 118.8° | 119.7° |
C43 | N45 | C46 | 117.3° | 119.5° |
C43 | N45 | C50 | 122.1° | 121.0° |
C46 | N45 | C50 | 120.6° | 119.5° |
N45 | C46 | H49 | 109.5° | 109.5° |
N45 | C46 | H48 | 109.5° | 109.5° |
N45 | C46 | H47 | 109.5° | 109.5° |
N45 | C50 | H51 | 118.8° | 119.8° |
C52 | C17 | H18 | 108.3° | 109.5° |
C17 | C52 | H54 | 108.9° | 109.6° |
C17 | C52 | H53 | 108.9° | 109.7° |
H03 | C01 | H04 | 109.5° | 109.5° |
H03 | C01 | H02 | 109.5° | 109.5° |
H04 | C01 | H02 | 109.4° | 109.4° |
H10 | C08 | H09 | 109.5° | 109.6° |
H12 | C11 | H13 | 109.5° | 109.5° |
H16 | C14 | H15 | 109.5° | 109.4° |
H21 | C19 | H20 | 109.4° | 109.5° |
H42 | C39 | H41 | 109.5° | 109.5° |
H42 | C39 | H40 | 109.5° | 109.5° |
H41 | C39 | H40 | 109.5° | 109.5° |
H49 | C46 | H48 | 109.5° | 109.4° |
H49 | C46 | H47 | 109.5° | 109.5° |
H48 | C46 | H47 | 109.5° | 109.4° |
H54 | C52 | H53 | 109.5° | 109.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C05 | O06 | N07 | 177.9° | 180.0° |
C01 | C05 | N07 | C52 | 4.8° | 5.1° |
C01 | C05 | N07 | C08 | 178.5° | 174.9° |
C05 | C01 | H03 | H04 | 120.0° | 120.0° |
C05 | C01 | H03 | H02 | 120.0° | 120.0° |
C05 | C01 | H04 | H02 | 120.0° | 120.0° |
O06 | C05 | N07 | C52 | 177.2° | 174.9° |
O06 | C05 | N07 | C08 | 3.6° | 5.1° |
O06 | C05 | C01 | H03 | 0.0° | 95.3° |
O06 | C05 | C01 | H04 | 120.0° | 144.7° |
O06 | C05 | C01 | H02 | 120.0° | 24.7° |
C05 | N07 | C52 | C08 | 174.2° | 180.0° |
C05 | N07 | C08 | C11 | 132.9° | 126.4° |
C05 | N07 | C52 | C17 | 129.6° | 126.4° |
N07 | C05 | C01 | H03 | 178.0° | 84.7° |
N07 | C05 | C01 | H04 | 58.0° | 35.3° |
N07 | C05 | C01 | H02 | 62.0° | 155.3° |
C05 | N07 | C08 | H10 | 12.4° | 6.6° |
C05 | N07 | C08 | H09 | 106.7° | 113.7° |
C05 | N07 | C52 | H54 | 110.1° | 6.6° |
C05 | N07 | C52 | H53 | 9.2° | 113.7° |
C52 | N07 | C08 | C11 | 52.9° | 53.6° |
N07 | C52 | C17 | C14 | 57.2° | 54.7° |
N07 | C52 | C17 | C19 | 178.9° | 174.6° |
N07 | C52 | C17 | H54 | 120.3° | 119.8° |
N07 | C52 | C17 | H53 | 120.3° | 119.8° |
N07 | C52 | C17 | H18 | 60.4° | 65.3° |
C52 | N07 | C08 | H10 | 173.3° | 173.4° |
C52 | N07 | C08 | H09 | 67.6° | 66.2° |
N07 | C52 | H54 | H53 | 119.0° | 120.3° |
N07 | C08 | C11 | H10 | 120.5° | 119.8° |
N07 | C08 | C11 | H09 | 120.5° | 119.8° |
N07 | C08 | C11 | C14 | 51.2° | 54.7° |
C08 | N07 | C52 | C17 | 56.2° | 53.6° |
N07 | C08 | H10 | H09 | 118.6° | 120.3° |
N07 | C08 | C11 | H12 | 69.0° | 65.3° |
N07 | C08 | C11 | H13 | 171.5° | 174.6° |
C08 | N07 | C52 | H54 | 64.2° | 173.4° |
C08 | N07 | C52 | H53 | 176.5° | 66.2° |
C08 | C11 | C14 | H12 | 120.2° | 120.0° |
C08 | C11 | C14 | H13 | 120.3° | 119.9° |
C08 | C11 | C14 | C17 | 54.0° | 61.4° |
C11 | C08 | H10 | H09 | 118.6° | 120.4° |
C08 | C11 | H12 | H13 | 119.2° | 120.1° |
C08 | C11 | C14 | H16 | 174.3° | 58.7° |
C08 | C11 | C14 | H15 | 66.3° | 178.6° |
C11 | C14 | C17 | H16 | 120.3° | 120.1° |
C11 | C14 | C17 | H15 | 120.3° | 120.0° |
C11 | C14 | C17 | C19 | 178.9° | 178.7° |
C11 | C14 | C17 | C52 | 56.4° | 61.4° |
C11 | C14 | C17 | H18 | 61.1° | 58.6° |
C14 | C11 | C08 | H10 | 171.7° | 174.5° |
C14 | C11 | C08 | H09 | 69.2° | 65.1° |
C14 | C11 | H12 | H13 | 119.2° | 120.0° |
C11 | C14 | H16 | H15 | 119.1° | 120.0° |
C14 | C17 | C19 | C52 | 121.7° | 119.8° |
C14 | C17 | C19 | H18 | 119.9° | 120.2° |
C14 | C17 | C19 | N22 | 56.7° | 174.9° |
C14 | C17 | C52 | H18 | 117.6° | 120.0° |
C17 | C14 | C11 | H12 | 66.2° | 58.6° |
C17 | C14 | C11 | H13 | 174.3° | 178.6° |
C17 | C14 | H16 | H15 | 119.1° | 119.9° |
C14 | C17 | C19 | H21 | 63.8° | 55.0° |
C14 | C17 | C19 | H20 | 177.2° | 65.0° |
C14 | C17 | C52 | H54 | 63.2° | 174.5° |
C14 | C17 | C52 | H53 | 177.5° | 65.1° |
C17 | C19 | N22 | H21 | 120.5° | 119.9° |
C17 | C19 | N22 | H20 | 120.5° | 120.1° |
C17 | C19 | N22 | C34 | 110.3° | 95.6° |
C17 | C19 | N22 | C23 | 67.2° | 84.4° |
C19 | C17 | C52 | H18 | 118.5° | 120.1° |
C19 | C17 | C14 | H16 | 60.8° | 61.2° |
C19 | C17 | C14 | H15 | 58.6° | 58.7° |
C17 | C19 | H21 | H20 | 118.6° | 120.1° |
C19 | C17 | C52 | H54 | 60.8° | 65.6° |
C19 | C17 | C52 | H53 | 58.5° | 54.8° |
C19 | N22 | C34 | C23 | 178.0° | 180.0° |
C19 | N22 | C23 | N24 | 176.6° | 180.0° |
C19 | N22 | C34 | C25 | 177.7° | 180.0° |
C19 | N22 | C34 | C32 | 1.8° | 0.7° |
C19 | N22 | C23 | C35 | 1.1° | 0.0° |
N22 | C19 | C17 | C52 | 178.4° | 65.3° |
N22 | C19 | C17 | H18 | 63.2° | 54.8° |
N22 | C19 | H21 | H20 | 118.6° | 120.0° |
C34 | N22 | C23 | N24 | 1.2° | 0.0° |
N22 | C34 | C25 | N24 | 0.6° | 0.0° |
N22 | C34 | C25 | C32 | 179.6° | 179.4° |
N22 | C34 | C25 | C26 | 180.0° | 179.9° |
N22 | C34 | C32 | C30 | 179.3° | 179.9° |
C34 | N22 | C23 | C35 | 179.0° | 180.0° |
C34 | N22 | C19 | H21 | 10.1° | 144.5° |
C34 | N22 | C19 | H20 | 129.2° | 24.5° |
N22 | C34 | C32 | H33 | 0.7° | 0.5° |
N22 | C23 | N24 | C35 | 177.8° | 180.0° |
N22 | C23 | N24 | C25 | 1.6° | 0.0° |
C23 | N22 | C34 | C25 | 0.3° | 0.0° |
C23 | N22 | C34 | C32 | 179.9° | 179.3° |
N22 | C23 | C35 | C50 | 141.6° | 115.6° |
N22 | C23 | C35 | C36 | 37.9° | 64.6° |
C23 | N22 | C19 | H21 | 172.3° | 35.5° |
C23 | N22 | C19 | H20 | 53.3° | 155.5° |
C23 | N24 | C25 | C34 | 1.3° | 0.1° |
C23 | N24 | C25 | C26 | 179.4° | 179.9° |
N24 | C23 | C35 | C50 | 36.0° | 64.4° |
N24 | C23 | C35 | C36 | 144.5° | 115.4° |
N24 | C25 | C34 | C26 | 179.4° | 179.9° |
N24 | C25 | C26 | C28 | 179.7° | 179.9° |
N24 | C25 | C34 | C32 | 179.0° | 179.4° |
C25 | N24 | C23 | C35 | 179.4° | 180.0° |
N24 | C25 | C26 | H27 | 0.3° | 0.4° |
C34 | C25 | C26 | C28 | 0.4° | 0.1° |
C25 | C34 | C32 | C30 | 1.2° | 0.8° |
C34 | C25 | C26 | H27 | 179.6° | 179.7° |
C25 | C34 | C32 | H33 | 178.8° | 179.7° |
C25 | C26 | C28 | H27 | 180.0° | 179.6° |
C25 | C26 | C28 | BR29 | 179.9° | 179.6° |
C25 | C26 | C28 | C30 | 0.5° | 0.3° |
C26 | C25 | C34 | C32 | 0.4° | 0.5° |
C26 | C28 | BR29 | C30 | 179.6° | 180.0° |
C26 | C28 | C30 | C32 | 0.3° | 0.0° |
C26 | C28 | C30 | H31 | 179.7° | 180.0° |
BR29 | C28 | C30 | C32 | 179.3° | 180.0° |
BR29 | C28 | C26 | H27 | 0.1° | 0.0° |
BR29 | C28 | C30 | H31 | 0.7° | 0.1° |
C28 | C30 | C32 | H31 | 180.0° | 180.0° |
C28 | C30 | C32 | C34 | 1.1° | 0.6° |
C30 | C28 | C26 | H27 | 179.5° | 179.9° |
C28 | C30 | C32 | H33 | 178.9° | 180.0° |
C30 | C32 | C34 | H33 | 180.0° | 179.5° |
C34 | C32 | C30 | H31 | 178.9° | 179.5° |
C23 | C35 | C50 | C36 | 179.5° | 179.8° |
C23 | C35 | C36 | C38 | 179.4° | 179.9° |
C23 | C35 | C50 | N45 | 179.8° | 179.7° |
C23 | C35 | C36 | H37 | 0.6° | 0.1° |
C23 | C35 | C50 | H51 | 0.1° | 0.0° |
C50 | C35 | C36 | C38 | 0.1° | 0.2° |
C35 | C50 | N45 | C43 | 0.6° | 0.6° |
C35 | C50 | N45 | C46 | 179.7° | 179.8° |
C35 | C50 | N45 | H51 | 180.0° | 179.7° |
C50 | C35 | C36 | H37 | 179.9° | 179.7° |
C35 | C36 | C38 | H37 | 180.0° | 180.0° |
C35 | C36 | C38 | C39 | 180.0° | 179.9° |
C35 | C36 | C38 | C43 | 0.4° | 0.0° |
C36 | C35 | C50 | N45 | 0.3° | 0.5° |
C36 | C35 | C50 | H51 | 179.7° | 179.8° |
C36 | C38 | C39 | C43 | 179.6° | 179.9° |
C36 | C38 | C43 | O44 | 178.4° | 180.0° |
C36 | C38 | C43 | N45 | 0.1° | 0.0° |
C36 | C38 | C39 | H42 | 180.0° | 90.0° |
C36 | C38 | C39 | H41 | 60.0° | 150.0° |
C36 | C38 | C39 | H40 | 60.0° | 30.0° |
C39 | C38 | C43 | O44 | 2.0° | 0.1° |
C39 | C38 | C43 | N45 | 179.8° | 180.0° |
C39 | C38 | C36 | H37 | 0.0° | 0.0° |
C38 | C39 | H42 | H41 | 120.0° | 120.0° |
C38 | C39 | H42 | H40 | 120.0° | 119.9° |
C38 | C39 | H41 | H40 | 120.0° | 119.9° |
C38 | C43 | O44 | N45 | 178.2° | 179.9° |
C38 | C43 | N45 | C46 | 179.5° | 180.0° |
C38 | C43 | N45 | C50 | 0.3° | 0.3° |
C43 | C38 | C36 | H37 | 179.7° | 180.0° |
C43 | C38 | C39 | H42 | 0.3° | 89.9° |
C43 | C38 | C39 | H41 | 119.7° | 30.1° |
C43 | C38 | C39 | H40 | 120.4° | 150.1° |
O44 | C43 | N45 | C46 | 1.1° | 0.1° |
O44 | C43 | N45 | C50 | 178.0° | 179.7° |
C43 | N45 | C46 | C50 | 179.2° | 179.7° |
C43 | N45 | C46 | H49 | 180.0° | 0.0° |
C43 | N45 | C46 | H48 | 60.0° | 120.0° |
C43 | N45 | C46 | H47 | 60.0° | 120.1° |
C43 | N45 | C50 | H51 | 179.4° | 179.8° |
N45 | C46 | H49 | H48 | 120.0° | 120.0° |
N45 | C46 | H49 | H47 | 120.0° | 120.1° |
N45 | C46 | H48 | H47 | 120.0° | 120.0° |
C46 | N45 | C50 | H51 | 0.3° | 0.1° |
C50 | N45 | C46 | H49 | 0.8° | 179.7° |
C50 | N45 | C46 | H48 | 120.8° | 59.7° |
C50 | N45 | C46 | H47 | 119.2° | 60.3° |
C52 | C17 | C14 | H16 | 176.7° | 58.7° |
C52 | C17 | C14 | H15 | 63.9° | 178.6° |
C52 | C17 | C19 | H21 | 57.9° | 174.8° |
C52 | C17 | C19 | H20 | 61.1° | 54.8° |
C17 | C52 | H54 | H53 | 119.0° | 120.4° |
H18 | C17 | C14 | H16 | 59.1° | 178.7° |
H18 | C17 | C14 | H15 | 178.6° | 61.4° |
H18 | C17 | C19 | H21 | 176.3° | 65.1° |
H18 | C17 | C19 | H20 | 57.3° | 174.8° |
H18 | C17 | C52 | H54 | 179.3° | 54.5° |
H18 | C17 | C52 | H53 | 59.9° | 174.9° |
H03 | C01 | H04 | H02 | 120.0° | 120.0° |
H10 | C08 | C11 | H12 | 51.4° | 54.5° |
H10 | C08 | C11 | H13 | 68.0° | 65.7° |
H09 | C08 | C11 | H12 | 170.5° | 174.9° |
H09 | C08 | C11 | H13 | 51.0° | 54.7° |
H12 | C11 | C14 | H16 | 54.1° | 178.7° |
H12 | C11 | C14 | H15 | 173.5° | 61.4° |
H13 | C11 | C14 | H16 | 65.4° | 61.3° |
H13 | C11 | C14 | H15 | 54.0° | 58.7° |
H31 | C30 | C32 | H33 | 1.1° | 0.0° |
H42 | C39 | H41 | H40 | 120.0° | 120.0° |
H49 | C46 | H48 | H47 | 120.0° | 120.0° |