12Y
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
S49 | C48 | sing | 1.76Å | 1.70Å | Aromatic |
S49 | C50 | sing | 1.76Å | 1.72Å | Aromatic |
C48 | C47 | doub | 1.35Å | 1.38Å | Aromatic |
O45 | C46 | sing | 1.43Å | 1.44Å | |
O45 | C42 | sing | 1.36Å | 1.42Å | |
O54 | C53 | doub | 1.21Å | 1.24Å | |
C43 | C42 | doub | 1.38Å | 1.48Å | Aromatic |
C43 | C38 | sing | 1.40Å | 1.36Å | Aromatic |
N37 | C38 | doub | 1.34Å | 1.40Å | Aromatic |
N37 | C36 | sing | 1.32Å | 1.40Å | Aromatic |
C42 | C41 | sing | 1.40Å | 1.37Å | Aromatic |
C47 | C36 | sing | 1.48Å | 1.43Å | |
C47 | N51 | sing | 1.33Å | 1.38Å | Aromatic |
C50 | N52 | sing | 1.39Å | 1.38Å | |
C50 | N51 | doub | 1.30Å | 1.31Å | Aromatic |
C38 | C39 | sing | 1.42Å | 1.51Å | Aromatic |
C53 | N52 | sing | 1.35Å | 1.39Å | |
C53 | C55 | sing | 1.51Å | 1.55Å | |
C57 | C55 | sing | 1.53Å | 1.54Å | |
C36 | C35 | doub | 1.40Å | 1.38Å | Aromatic |
C41 | C40 | doub | 1.36Å | 1.52Å | Aromatic |
C55 | C56 | sing | 1.53Å | 1.54Å | |
C39 | C40 | sing | 1.40Å | 1.52Å | Aromatic |
C39 | C34 | doub | 1.41Å | 1.38Å | Aromatic |
C35 | C34 | sing | 1.37Å | 1.49Å | Aromatic |
C34 | O33 | sing | 1.36Å | 1.42Å | |
O33 | C14 | sing | 1.43Å | 1.47Å | |
C13 | C14 | sing | 1.55Å | 1.53Å | |
C13 | C12 | sing | 1.54Å | 1.55Å | |
C14 | C15 | sing | 1.55Å | 1.53Å | |
C12 | C10 | sing | 1.51Å | 1.55Å | |
C12 | N16 | sing | 1.48Å | 1.48Å | |
C10 | O11 | doub | 1.21Å | 1.23Å | |
C15 | N16 | sing | 1.49Å | 1.47Å | |
C12 | H9 | sing | 1.09Å | 1.10Å | |
C13 | H10 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C15 | H13 | sing | 1.09Å | 1.10Å | |
C15 | H14 | sing | 1.09Å | 1.10Å | |
C35 | H35 | sing | 1.08Å | 1.08Å | |
C40 | H36 | sing | 1.08Å | 1.08Å | |
C41 | H37 | sing | 1.08Å | 1.08Å | |
C43 | H38 | sing | 1.08Å | 1.08Å | |
C46 | H39 | sing | 1.09Å | 1.10Å | |
C46 | H40 | sing | 1.09Å | 1.10Å | |
C46 | H41 | sing | 1.09Å | 1.10Å | |
C48 | H42 | sing | 1.08Å | 1.08Å | |
N52 | H43 | sing | 0.97Å | 1.00Å | |
C55 | H44 | sing | 1.09Å | 1.10Å | |
C56 | H45 | sing | 1.09Å | 1.10Å | |
C56 | H46 | sing | 1.09Å | 1.10Å | |
C56 | H47 | sing | 1.09Å | 1.10Å | |
C57 | H48 | sing | 1.09Å | 1.10Å | |
C57 | H49 | sing | 1.09Å | 1.10Å | |
C57 | H50 | sing | 1.09Å | 1.10Å | |
C10 | OXT | sing | 1.34Å | 65.09Å | |
OXT | HXT | sing | 0.97Å | 0.00Å | |
N16 | H2 | sing | 1.01Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C48 | S49 | C50 | 90.2° | 90.1° |
S49 | C48 | C47 | 109.4° | 108.3° |
S49 | C48 | H42 | 125.3° | 125.9° |
S49 | C50 | N52 | 124.1° | 125.3° |
S49 | C50 | N51 | 115.1° | 109.5° |
C48 | C47 | C36 | 125.2° | 122.4° |
C48 | C47 | N51 | 115.4° | 115.2° |
C47 | C48 | H42 | 125.3° | 125.8° |
C46 | O45 | C42 | 119.9° | 117.0° |
O45 | C46 | H39 | 109.5° | 109.5° |
O45 | C46 | H40 | 109.5° | 109.5° |
O45 | C46 | H41 | 109.5° | 109.5° |
O45 | C42 | C43 | 113.4° | 119.6° |
O45 | C42 | C41 | 127.5° | 119.7° |
O54 | C53 | N52 | 122.6° | 120.0° |
O54 | C53 | C55 | 124.2° | 120.0° |
C42 | C43 | C38 | 122.8° | 119.6° |
C43 | C42 | C41 | 119.1° | 120.7° |
C42 | C43 | H38 | 118.6° | 120.2° |
C43 | C38 | N37 | 124.0° | 120.8° |
C43 | C38 | C39 | 120.7° | 119.2° |
C38 | C43 | H38 | 118.6° | 120.2° |
C38 | N37 | C36 | 126.3° | 121.4° |
N37 | C38 | C39 | 115.2° | 119.9° |
N37 | C36 | C47 | 119.6° | 119.3° |
N37 | C36 | C35 | 118.4° | 121.5° |
C42 | C41 | C40 | 123.6° | 120.8° |
C42 | C41 | H37 | 118.2° | 119.6° |
C36 | C47 | N51 | 119.4° | 122.4° |
C47 | C36 | C35 | 122.0° | 119.2° |
C47 | N51 | C50 | 109.9° | 116.9° |
N52 | C50 | N51 | 120.7° | 125.2° |
C50 | N52 | C53 | 125.8° | 120.0° |
C50 | N52 | H43 | 117.1° | 120.0° |
C38 | C39 | C40 | 118.3° | 119.8° |
C38 | C39 | C34 | 119.6° | 119.1° |
N52 | C53 | C55 | 113.2° | 120.0° |
C53 | N52 | H43 | 117.1° | 119.9° |
C53 | C55 | C57 | 111.0° | 109.5° |
C53 | C55 | C56 | 111.9° | 109.5° |
C53 | C55 | H44 | 107.5° | 109.5° |
C57 | C55 | C56 | 110.7° | 109.5° |
C57 | C55 | H44 | 107.7° | 109.5° |
C55 | C57 | H48 | 109.5° | 109.5° |
C55 | C57 | H49 | 109.5° | 109.5° |
C55 | C57 | H50 | 109.5° | 109.5° |
C36 | C35 | C34 | 119.9° | 119.8° |
C36 | C35 | H35 | 120.0° | 120.1° |
C41 | C40 | C39 | 115.4° | 119.9° |
C41 | C40 | H36 | 122.3° | 120.1° |
C40 | C41 | H37 | 118.2° | 119.6° |
C56 | C55 | H44 | 107.7° | 109.5° |
C55 | C56 | H45 | 109.5° | 109.5° |
C55 | C56 | H46 | 109.5° | 109.5° |
C55 | C56 | H47 | 109.4° | 109.5° |
C40 | C39 | C34 | 122.1° | 121.1° |
C39 | C40 | H36 | 122.3° | 120.1° |
C39 | C34 | C35 | 120.5° | 118.3° |
C39 | C34 | O33 | 120.4° | 120.9° |
C35 | C34 | O33 | 119.0° | 120.9° |
C34 | C35 | H35 | 120.1° | 120.2° |
C34 | O33 | C14 | 120.7° | 117.0° |
O33 | C14 | C13 | 108.5° | 110.7° |
O33 | C14 | C15 | 107.4° | 110.7° |
O33 | C14 | H12 | 113.8° | 110.7° |
C14 | C13 | C12 | 104.1° | 105.1° |
C13 | C14 | C15 | 100.4° | 102.9° |
C14 | C13 | H10 | 110.8° | 110.3° |
C14 | C13 | H11 | 110.8° | 110.3° |
C13 | C14 | H12 | 112.9° | 110.8° |
C13 | C12 | C10 | 109.4° | 109.9° |
C13 | C12 | N16 | 103.8° | 107.1° |
C13 | C12 | H9 | 109.9° | 110.0° |
C12 | C13 | H10 | 110.8° | 110.3° |
C12 | C13 | H11 | 110.8° | 110.3° |
C14 | C15 | N16 | 104.4° | 103.2° |
C15 | C14 | H12 | 112.9° | 110.7° |
C14 | C15 | H13 | 110.7° | 110.7° |
C14 | C15 | H14 | 110.7° | 110.7° |
C10 | C12 | N16 | 112.9° | 109.9° |
C12 | C10 | O11 | 122.0° | 120.0° |
C10 | C12 | H9 | 109.8° | 109.9° |
C12 | C10 | OXT | 16.4° | 120.0° |
C12 | N16 | C15 | 109.9° | 105.8° |
N16 | C12 | H9 | 110.9° | 110.0° |
C12 | N16 | H2 | 109.4° | 111.0° |
O11 | C10 | OXT | 117.6° | 120.0° |
N16 | C15 | H13 | 110.7° | 110.6° |
N16 | C15 | H14 | 110.7° | 110.6° |
C15 | N16 | H2 | 109.4° | 111.0° |
H10 | C13 | H11 | 109.5° | 110.3° |
H13 | C15 | H14 | 109.5° | 110.7° |
H39 | C46 | H40 | 109.5° | 109.4° |
H39 | C46 | H41 | 109.5° | 109.4° |
H40 | C46 | H41 | 109.4° | 109.5° |
H45 | C56 | H46 | 109.4° | 109.5° |
H45 | C56 | H47 | 109.5° | 109.4° |
H46 | C56 | H47 | 109.5° | 109.5° |
H48 | C57 | H49 | 109.5° | 109.4° |
H48 | C57 | H50 | 109.5° | 109.5° |
H49 | C57 | H50 | 109.5° | 109.4° |
C10 | OXT | HXT | 90.0° | 117.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
S49 | C48 | C47 | H42 | 180.0° | 180.0° |
S49 | C48 | C47 | C36 | 179.1° | 180.0° |
S49 | C48 | C47 | N51 | 0.4° | 0.2° |
C48 | S49 | C50 | N52 | 179.3° | 180.0° |
C48 | S49 | C50 | N51 | 0.8° | 0.3° |
C50 | S49 | C48 | C47 | 0.6° | 0.0° |
S49 | C50 | N51 | C47 | 0.7° | 0.5° |
S49 | C50 | N52 | N51 | 178.4° | 179.7° |
S49 | C50 | N52 | C53 | 16.5° | 0.0° |
C50 | S49 | C48 | H42 | 179.4° | 180.0° |
S49 | C50 | N52 | H43 | 163.5° | 180.0° |
C48 | C47 | C36 | N37 | 4.8° | 0.3° |
C48 | C47 | C36 | N51 | 179.5° | 179.7° |
C48 | C47 | N51 | C50 | 0.1° | 0.5° |
C48 | C47 | C36 | C35 | 176.1° | 179.7° |
C46 | O45 | C42 | C43 | 179.6° | 179.7° |
C46 | O45 | C42 | C41 | 0.0° | 0.0° |
O45 | C46 | H39 | H40 | 120.0° | 120.0° |
O45 | C46 | H39 | H41 | 120.0° | 120.0° |
O45 | C46 | H40 | H41 | 120.0° | 120.1° |
O45 | C42 | C43 | C41 | 179.7° | 179.7° |
O45 | C42 | C43 | C38 | 179.9° | 179.8° |
O45 | C42 | C41 | C40 | 179.9° | 180.0° |
O45 | C42 | C41 | H37 | 0.1° | 0.0° |
O45 | C42 | C43 | H38 | 0.1° | 0.3° |
C42 | O45 | C46 | H39 | 180.0° | 60.0° |
C42 | O45 | C46 | H40 | 60.0° | 180.0° |
C42 | O45 | C46 | H41 | 60.0° | 60.0° |
O54 | C53 | N52 | C50 | 0.4° | 0.1° |
O54 | C53 | N52 | C55 | 179.8° | 180.0° |
O54 | C53 | C55 | C57 | 66.4° | 120.0° |
O54 | C53 | C55 | C56 | 57.9° | 0.0° |
O54 | C53 | N52 | H43 | 179.7° | 180.0° |
O54 | C53 | C55 | H44 | 176.0° | 120.0° |
C42 | C43 | C38 | H38 | 180.0° | 179.4° |
C42 | C43 | C38 | N37 | 179.4° | 179.8° |
C42 | C43 | C38 | C39 | 0.9° | 0.5° |
C43 | C42 | C41 | C40 | 0.4° | 0.3° |
C43 | C42 | C41 | H37 | 179.7° | 179.7° |
C43 | C38 | N37 | C39 | 178.6° | 179.7° |
C43 | C38 | N37 | C36 | 179.5° | 179.9° |
C38 | C43 | C42 | C41 | 0.5° | 0.5° |
C43 | C38 | C39 | C40 | 1.1° | 0.3° |
C43 | C38 | C39 | C34 | 179.7° | 179.7° |
C38 | N37 | C36 | C47 | 180.0° | 180.0° |
C38 | N37 | C36 | C35 | 0.8° | 0.1° |
N37 | C38 | C39 | C40 | 179.8° | 180.0° |
N37 | C38 | C39 | C34 | 1.1° | 0.6° |
N37 | C38 | C43 | H38 | 0.6° | 0.3° |
N37 | C36 | C47 | C35 | 179.2° | 179.9° |
N37 | C36 | C47 | N51 | 174.7° | 180.0° |
C36 | N37 | C38 | C39 | 0.9° | 0.3° |
N37 | C36 | C35 | C34 | 0.7° | 0.1° |
N37 | C36 | C35 | H35 | 179.3° | 180.0° |
C42 | C41 | C40 | H37 | 180.0° | 180.0° |
C42 | C41 | C40 | C39 | 0.6° | 0.0° |
C42 | C41 | C40 | H36 | 179.3° | 180.0° |
C41 | C42 | C43 | H38 | 179.5° | 180.0° |
C36 | C47 | N51 | C50 | 179.7° | 179.8° |
C47 | C36 | C35 | C34 | 179.9° | 180.0° |
C47 | C36 | C35 | H35 | 0.1° | 0.0° |
C36 | C47 | C48 | H42 | 0.9° | 0.1° |
C47 | N51 | C50 | N52 | 179.2° | 179.8° |
N51 | C47 | C36 | C35 | 4.5° | 0.1° |
N51 | C47 | C48 | H42 | 179.6° | 179.8° |
C50 | N52 | C53 | H43 | 180.0° | 180.0° |
C50 | N52 | C53 | C55 | 179.5° | 180.0° |
N51 | C50 | N52 | C53 | 161.9° | 179.7° |
N51 | C50 | N52 | H43 | 18.1° | 0.3° |
C38 | C39 | C40 | C41 | 1.0° | 0.0° |
C38 | C39 | C40 | C34 | 179.1° | 179.4° |
C38 | C39 | C34 | C35 | 1.1° | 0.5° |
C38 | C39 | C34 | O33 | 179.9° | 179.7° |
C38 | C39 | C40 | H36 | 179.0° | 180.0° |
C39 | C38 | C43 | H38 | 179.1° | 180.0° |
N52 | C53 | C55 | C57 | 113.8° | 60.0° |
N52 | C53 | C55 | C56 | 121.9° | 180.0° |
N52 | C53 | C55 | H44 | 3.8° | 60.0° |
C53 | C55 | C57 | C56 | 125.0° | 120.0° |
C53 | C55 | C57 | H44 | 117.5° | 120.0° |
C53 | C55 | C56 | H44 | 118.0° | 120.0° |
C55 | C53 | N52 | H43 | 0.5° | 0.0° |
C53 | C55 | C56 | H45 | 180.0° | 60.0° |
C53 | C55 | C56 | H46 | 60.0° | 180.0° |
C53 | C55 | C56 | H47 | 60.0° | 60.0° |
C53 | C55 | C57 | H48 | 180.0° | 60.0° |
C53 | C55 | C57 | H49 | 60.0° | 60.0° |
C53 | C55 | C57 | H50 | 60.0° | 180.0° |
C57 | C55 | C56 | H44 | 117.6° | 120.0° |
C57 | C55 | C56 | H45 | 55.6° | 60.0° |
C57 | C55 | C56 | H46 | 64.5° | 60.0° |
C57 | C55 | C56 | H47 | 175.6° | 180.0° |
C55 | C57 | H48 | H49 | 120.0° | 120.0° |
C55 | C57 | H48 | H50 | 120.0° | 120.0° |
C55 | C57 | H49 | H50 | 120.0° | 120.0° |
C36 | C35 | C34 | C39 | 1.0° | 0.3° |
C36 | C35 | C34 | H35 | 180.0° | 180.0° |
C36 | C35 | C34 | O33 | 179.8° | 180.0° |
C41 | C40 | C39 | H36 | 180.0° | 180.0° |
C41 | C40 | C39 | C34 | 179.9° | 179.5° |
C55 | C56 | H45 | H46 | 120.0° | 120.0° |
C55 | C56 | H45 | H47 | 120.0° | 120.0° |
C55 | C56 | H46 | H47 | 120.0° | 120.0° |
C56 | C55 | C57 | H48 | 55.0° | 60.0° |
C56 | C55 | C57 | H49 | 175.0° | 180.0° |
C56 | C55 | C57 | H50 | 65.0° | 60.0° |
C40 | C39 | C34 | C35 | 179.7° | 180.0° |
C40 | C39 | C34 | O33 | 1.0° | 0.3° |
C39 | C40 | C41 | H37 | 179.4° | 180.0° |
C39 | C34 | C35 | O33 | 178.8° | 179.7° |
C39 | C34 | O33 | C14 | 175.5° | 174.0° |
C39 | C34 | C35 | H35 | 179.0° | 179.7° |
C34 | C39 | C40 | H36 | 0.1° | 0.6° |
C35 | C34 | O33 | C14 | 5.7° | 5.7° |
C34 | O33 | C14 | C13 | 90.8° | 156.1° |
C34 | O33 | C14 | C15 | 161.5° | 90.4° |
C34 | O33 | C14 | H12 | 35.8° | 32.8° |
O33 | C34 | C35 | H35 | 0.2° | 0.0° |
O33 | C14 | C13 | C15 | 112.4° | 118.3° |
O33 | C14 | C13 | H12 | 127.1° | 123.3° |
O33 | C14 | C13 | C12 | 72.1° | 140.3° |
O33 | C14 | C15 | H12 | 126.3° | 123.2° |
O33 | C14 | C15 | N16 | 74.5° | 155.8° |
O33 | C14 | C13 | H10 | 47.0° | 100.8° |
O33 | C14 | C13 | H11 | 168.7° | 21.4° |
O33 | C14 | C15 | H13 | 166.3° | 85.8° |
O33 | C14 | C15 | H14 | 44.6° | 37.4° |
C14 | C13 | C12 | H10 | 119.1° | 118.9° |
C14 | C13 | C12 | H11 | 119.1° | 118.9° |
C13 | C14 | C15 | H12 | 120.4° | 118.4° |
C14 | C13 | C12 | C10 | 147.8° | 120.6° |
C14 | C13 | C12 | N16 | 27.0° | 1.2° |
C13 | C14 | C15 | N16 | 38.8° | 37.4° |
C14 | C13 | C12 | H9 | 91.6° | 118.3° |
C14 | C13 | H10 | H11 | 122.5° | 122.1° |
C13 | C14 | C15 | H13 | 80.4° | 155.8° |
C13 | C14 | C15 | H14 | 157.9° | 81.0° |
C12 | C13 | C14 | C15 | 40.3° | 22.0° |
C13 | C12 | C10 | N16 | 115.1° | 117.6° |
C13 | C12 | C10 | H9 | 120.6° | 121.2° |
C13 | C12 | N16 | H9 | 117.9° | 119.6° |
C13 | C12 | C10 | O11 | 74.2° | 99.1° |
C13 | C12 | N16 | C15 | 2.4° | 25.3° |
C12 | C13 | H10 | H11 | 122.5° | 122.1° |
C12 | C13 | C14 | H12 | 160.7° | 96.4° |
C13 | C12 | C10 | OXT | 153.3° | 80.7° |
C13 | C12 | N16 | H2 | 122.4° | 145.9° |
C14 | C15 | N16 | C12 | 23.2° | 39.2° |
C14 | C15 | N16 | H13 | 119.2° | 118.5° |
C14 | C15 | N16 | H14 | 119.2° | 118.5° |
C15 | C14 | C13 | H10 | 159.4° | 140.9° |
C15 | C14 | C13 | H11 | 78.9° | 97.0° |
C14 | C15 | H13 | H14 | 122.4° | 123.2° |
C14 | C15 | N16 | H2 | 96.9° | 159.7° |
C10 | C12 | N16 | H9 | 123.7° | 121.1° |
C12 | C10 | O11 | OXT | 18.2° | 179.8° |
C10 | C12 | N16 | C15 | 120.7° | 144.6° |
C10 | C12 | C13 | H10 | 93.0° | 1.7° |
C10 | C12 | C13 | H11 | 28.7° | 120.5° |
C12 | C10 | OXT | HXT | 90.0° | 179.7° |
C10 | C12 | N16 | H2 | 119.2° | 94.8° |
N16 | C12 | C10 | O11 | 40.8° | 18.5° |
C12 | N16 | C15 | H2 | 120.1° | 120.5° |
N16 | C12 | C13 | H10 | 146.2° | 117.7° |
N16 | C12 | C13 | H11 | 92.1° | 120.2° |
C12 | N16 | C15 | H13 | 96.0° | 157.7° |
C12 | N16 | C15 | H14 | 142.4° | 79.3° |
N16 | C12 | C10 | OXT | 38.2° | 161.7° |
O11 | C10 | C12 | H9 | 165.1° | 139.6° |
O11 | C10 | OXT | HXT | 90.0° | 0.1° |
C15 | N16 | C12 | H9 | 115.6° | 94.2° |
N16 | C15 | C14 | H12 | 159.2° | 81.0° |
N16 | C15 | H13 | H14 | 122.4° | 123.0° |
H9 | C12 | C13 | H10 | 27.6° | 122.8° |
H9 | C12 | C13 | H11 | 149.3° | 0.7° |
H9 | C12 | C10 | OXT | 86.1° | 40.5° |
H9 | C12 | N16 | H2 | 4.5° | 26.3° |
H10 | C13 | C14 | H12 | 80.1° | 22.5° |
H11 | C13 | C14 | H12 | 41.6° | 144.6° |
H12 | C14 | C15 | H13 | 40.0° | 37.4° |
H12 | C14 | C15 | H14 | 81.6° | 160.6° |
H13 | C15 | N16 | H2 | 144.0° | 81.8° |
H14 | C15 | N16 | H2 | 22.3° | 41.2° |
H36 | C40 | C41 | H37 | 0.6° | 0.0° |
H39 | C46 | H40 | H41 | 120.0° | 120.0° |
H44 | C55 | C56 | H45 | 62.0° | 180.0° |
H44 | C55 | C56 | H46 | 178.0° | 60.0° |
H44 | C55 | C56 | H47 | 58.0° | 60.0° |
H44 | C55 | C57 | H48 | 62.5° | NaN° |
H44 | C55 | C57 | H49 | 57.5° | 60.0° |
H44 | C55 | C57 | H50 | 177.5° | 60.0° |
H45 | C56 | H46 | H47 | 120.0° | 120.0° |
H48 | C57 | H49 | H50 | 120.0° | 120.0° |