CTJ
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C | O | doub | 1.21Å | 1.22Å | |
C | CA | sing | 1.51Å | 1.50Å | |
C | H | sing | 1.08Å | 1.08Å | |
S1 | C2 | sing | 1.82Å | 1.77Å | |
S1 | C6 | sing | 1.82Å | 1.75Å | |
C2 | C3 | sing | 1.50Å | 1.52Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | C4 | doub | 1.31Å | 1.34Å | |
C3 | C3' | sing | 1.51Å | 1.51Å | |
C4 | N5 | sing | 1.39Å | 1.32Å | |
C4 | C4' | sing | 1.47Å | 1.46Å | |
N5 | C6 | sing | 1.47Å | 1.45Å | |
N5 | HN5 | sing | 0.97Å | 1.00Å | |
C6 | CA | sing | 1.53Å | 1.53Å | |
C6 | H6 | sing | 1.09Å | 1.10Å | |
CA | N10 | sing | 1.47Å | 1.45Å | |
CA | HA | sing | 1.09Å | 1.10Å | |
N10 | C11 | sing | 1.35Å | 1.33Å | |
N10 | HN10 | sing | 0.97Å | 1.00Å | |
C11 | O12 | doub | 1.22Å | 1.22Å | |
C11 | C13 | sing | 1.48Å | 1.46Å | |
C13 | C14 | sing | 1.48Å | 1.49Å | |
C13 | N16 | doub | 1.30Å | 1.33Å | |
C14 | C15 | doub | 1.35Å | 1.40Å | Aromatic |
C14 | N19 | sing | 1.33Å | 1.36Å | Aromatic |
C15 | S16 | sing | 1.76Å | 1.74Å | Aromatic |
C15 | H15 | sing | 1.08Å | 1.08Å | |
N16 | O17 | sing | 1.42Å | 1.26Å | |
S16 | C17 | sing | 1.76Å | 1.74Å | Aromatic |
C17 | N18 | sing | 1.38Å | 1.36Å | |
C17 | N19 | doub | 1.30Å | 1.35Å | Aromatic |
O17 | C18 | sing | 1.43Å | 1.42Å | |
C18 | C19 | sing | 1.53Å | 1.52Å | |
C18 | C20 | sing | 1.53Å | 1.52Å | |
C18 | C21 | sing | 1.51Å | 1.52Å | |
N18 | HN18 | sing | 0.97Å | 1.00Å | |
N18 | HN1A | sing | 0.97Å | 1.00Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
C19 | H19B | sing | 1.09Å | 1.10Å | |
C20 | H20 | sing | 1.09Å | 1.10Å | |
C20 | H20A | sing | 1.09Å | 1.10Å | |
C20 | H20B | sing | 1.09Å | 1.10Å | |
C21 | O2A | sing | 1.34Å | 1.25Å | |
C21 | O2B | doub | 1.21Å | 1.25Å | |
O2A | HO2A | sing | 0.97Å | 0.95Å | |
C3' | H3' | sing | 1.09Å | 1.10Å | |
C3' | H3'A | sing | 1.09Å | 1.10Å | |
C4' | O4A | sing | 1.35Å | 1.26Å | |
C4' | O4B | doub | 1.22Å | 1.24Å | |
O4A | HO4A | sing | 0.97Å | 0.95Å | |
C3' | N6 | sing | 1.46Å | 1.54Å | |
N6 | C26 | doub | 1.32Å | 1.54Å | Aromatic |
N6 | C22 | sing | 1.32Å | 1.54Å | Aromatic |
C26 | C25 | sing | 1.38Å | 1.54Å | Aromatic |
C25 | C24 | doub | 1.39Å | 1.54Å | Aromatic |
C24 | C23 | sing | 1.39Å | 1.54Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.54Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
O | C | CA | 119.9° | 120.0° |
O | C | H | 120.0° | 120.0° |
CA | C | H | 120.0° | 120.0° |
C | CA | C6 | 108.4° | 109.5° |
C | CA | N10 | 107.8° | 109.5° |
C | CA | HA | 112.7° | 109.4° |
C2 | S1 | C6 | 95.9° | 101.3° |
S1 | C2 | C3 | 115.4° | 109.4° |
S1 | C2 | H2 | 107.5° | 109.5° |
S1 | C2 | H2A | 107.5° | 109.5° |
S1 | C6 | N5 | 105.3° | 107.2° |
S1 | C6 | CA | 114.3° | 109.9° |
S1 | C6 | H6 | 109.1° | 110.0° |
C3 | C2 | H2 | 107.6° | 109.5° |
C3 | C2 | H2A | 107.6° | 109.5° |
C2 | C3 | C4 | 121.9° | 125.7° |
C2 | C3 | C3' | 117.4° | 117.2° |
H2 | C2 | H2A | 111.3° | 109.5° |
C4 | C3 | C3' | 120.7° | 117.1° |
C3 | C4 | N5 | 118.7° | 127.2° |
C3 | C4 | C4' | 124.2° | 116.4° |
C3 | C3' | H3' | 104.3° | 109.4° |
C3 | C3' | H3'A | 104.2° | 109.4° |
C3 | C3' | N6 | 126.2° | 109.4° |
N5 | C4 | C4' | 117.0° | 116.3° |
C4 | N5 | C6 | 116.7° | 120.9° |
C4 | N5 | HN5 | 107.1° | 119.5° |
C4 | C4' | O4A | 121.3° | 120.0° |
C4 | C4' | O4B | 116.5° | 120.0° |
C6 | N5 | HN5 | 107.1° | 119.6° |
N5 | C6 | CA | 109.3° | 109.9° |
N5 | C6 | H6 | 114.1° | 109.9° |
CA | C6 | H6 | 105.0° | 110.0° |
C6 | CA | N10 | 113.5° | 109.5° |
C6 | CA | HA | 107.0° | 109.5° |
N10 | CA | HA | 107.6° | 109.4° |
CA | N10 | C11 | 123.1° | 120.0° |
CA | N10 | HN10 | 118.5° | 119.9° |
C11 | N10 | HN10 | 118.4° | 120.1° |
N10 | C11 | O12 | 124.1° | 120.0° |
N10 | C11 | C13 | 114.5° | 120.0° |
O12 | C11 | C13 | 121.4° | 120.0° |
C11 | C13 | C14 | 118.9° | 120.0° |
C11 | C13 | N16 | 119.0° | 120.0° |
C14 | C13 | N16 | 122.0° | 120.0° |
C13 | C14 | C15 | 123.7° | 122.4° |
C13 | C14 | N19 | 125.2° | 122.4° |
C13 | N16 | O17 | 119.7° | 120.0° |
C15 | C14 | N19 | 111.1° | 115.2° |
C14 | C15 | S16 | 115.4° | 108.3° |
C14 | C15 | H15 | 122.3° | 125.9° |
C14 | N19 | C17 | 110.9° | 116.9° |
S16 | C15 | H15 | 122.3° | 125.8° |
C15 | S16 | C17 | 84.8° | 90.1° |
N16 | O17 | C18 | 121.6° | 114.0° |
S16 | C17 | N18 | 120.7° | 125.3° |
S16 | C17 | N19 | 117.7° | 109.5° |
N18 | C17 | N19 | 121.5° | 125.2° |
C17 | N18 | HN18 | 109.5° | 120.0° |
C17 | N18 | HN1A | 109.5° | 120.1° |
O17 | C18 | C19 | 108.1° | 109.5° |
O17 | C18 | C20 | 108.6° | 109.5° |
O17 | C18 | C21 | 110.5° | 109.5° |
C19 | C18 | C20 | 110.6° | 109.4° |
C19 | C18 | C21 | 108.6° | 109.5° |
C18 | C19 | H19 | 109.5° | 109.5° |
C18 | C19 | H19A | 109.5° | 109.5° |
C18 | C19 | H19B | 109.4° | 109.5° |
C20 | C18 | C21 | 110.4° | 109.5° |
C18 | C20 | H20 | 109.5° | 109.5° |
C18 | C20 | H20A | 109.5° | 109.5° |
C18 | C20 | H20B | 109.5° | 109.5° |
C18 | C21 | O2A | 119.1° | 120.0° |
C18 | C21 | O2B | 118.8° | 120.0° |
HN18 | N18 | HN1A | 109.4° | 120.0° |
H19 | C19 | H19A | 109.5° | 109.5° |
H19 | C19 | H19B | 109.5° | 109.4° |
H19A | C19 | H19B | 109.5° | 109.4° |
H20 | C20 | H20A | 109.5° | 109.4° |
H20 | C20 | H20B | 109.4° | 109.4° |
H20A | C20 | H20B | 109.5° | 109.5° |
O2A | C21 | O2B | 122.1° | 120.0° |
C21 | O2A | HO2A | 109.5° | 117.0° |
H3' | C3' | H3'A | 114.1° | 109.5° |
H3' | C3' | N6 | 104.2° | 109.5° |
H3'A | C3' | N6 | 104.3° | 109.5° |
O4A | C4' | O4B | 122.2° | 120.0° |
C4' | O4A | HO4A | 109.5° | 117.0° |
C3' | N6 | C26 | 135.0° | 119.1° |
C3' | N6 | C22 | 105.0° | 119.1° |
C26 | N6 | C22 | 120.1° | 121.8° |
N6 | C26 | C25 | 120.0° | 120.8° |
N6 | C26 | H26 | 120.0° | 119.7° |
N6 | C22 | C23 | 120.0° | 120.7° |
N6 | C22 | H22 | 120.0° | 119.6° |
C26 | C25 | C24 | 120.0° | 119.2° |
C25 | C26 | H26 | 120.0° | 119.6° |
C26 | C25 | H25 | 120.0° | 120.4° |
C25 | C24 | C23 | 120.0° | 118.4° |
C24 | C25 | H25 | 120.0° | 120.4° |
C25 | C24 | H24 | 120.0° | 120.8° |
C24 | C23 | C22 | 120.0° | 119.2° |
C23 | C24 | H24 | 120.0° | 120.8° |
C24 | C23 | H23 | 120.0° | 120.4° |
C22 | C23 | H23 | 120.0° | 120.4° |
C23 | C22 | H22 | 120.0° | 119.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O | C | CA | H | 180.0° | 179.6° |
O | C | CA | C6 | 109.4° | 119.9° |
O | C | CA | N10 | 13.8° | 0.1° |
O | C | CA | HA | 132.4° | 120.1° |
C | CA | C6 | S1 | 166.5° | 60.0° |
C | CA | C6 | N5 | 48.9° | 57.7° |
C | CA | C6 | N10 | 119.7° | 120.0° |
C | CA | C6 | HA | 121.8° | 120.0° |
C | CA | C6 | H6 | 74.0° | 178.8° |
C | CA | N10 | HA | 121.8° | 119.9° |
C | CA | N10 | C11 | 146.2° | 84.9° |
C | CA | N10 | HN10 | 33.8° | 95.0° |
H | C | CA | C6 | 70.6° | 59.7° |
H | C | CA | N10 | 166.2° | 179.7° |
H | C | CA | HA | 47.6° | 60.3° |
S1 | C2 | C3 | H2 | 120.0° | 120.0° |
S1 | C2 | C3 | H2A | 120.0° | 120.0° |
S1 | C2 | H2 | H2A | 117.5° | 120.1° |
S1 | C2 | C3 | C4 | 24.7° | 21.3° |
S1 | C2 | C3 | C3' | 156.1° | 158.7° |
C2 | S1 | C6 | N5 | 60.6° | 56.3° |
C2 | S1 | C6 | CA | 179.4° | 175.7° |
C2 | S1 | C6 | H6 | 62.2° | 63.1° |
C6 | S1 | C2 | C3 | 40.6° | 45.2° |
C6 | S1 | C2 | H2 | 79.4° | 74.8° |
C6 | S1 | C2 | H2A | 160.6° | 165.1° |
S1 | C6 | N5 | C4 | 74.0° | 44.8° |
S1 | C6 | N5 | CA | 123.2° | 119.4° |
S1 | C6 | N5 | H6 | 119.6° | 119.4° |
S1 | C6 | N5 | HN5 | 166.0° | 135.3° |
S1 | C6 | CA | H6 | 119.5° | 121.2° |
S1 | C6 | CA | N10 | 46.9° | 60.0° |
S1 | C6 | CA | HA | 71.6° | 180.0° |
C3 | C2 | H2 | H2A | 117.6° | 120.0° |
C2 | C3 | C4 | C3' | 179.2° | 179.9° |
C2 | C3 | C4 | N5 | 24.2° | 1.0° |
C2 | C3 | C4 | C4' | 153.1° | 179.1° |
C2 | C3 | C3' | H3' | 146.4° | 156.1° |
C2 | C3 | C3' | H3'A | 93.6° | 36.1° |
C2 | C3 | C3' | N6 | 26.4° | 83.9° |
H2 | C2 | C3 | C4 | 95.3° | 98.6° |
H2 | C2 | C3 | C3' | 83.9° | 81.3° |
H2A | C2 | C3 | C4 | 144.7° | 141.3° |
H2A | C2 | C3 | C3' | 36.2° | 38.8° |
C3 | C4 | N5 | C4' | 177.5° | 179.9° |
C3 | C4 | N5 | C6 | 51.7° | 14.9° |
C3 | C4 | N5 | HN5 | 171.7° | 165.2° |
C4 | C3 | C3' | H3' | 34.4° | 23.8° |
C4 | C3 | C3' | H3'A | 85.6° | 143.8° |
C3 | C4 | C4' | O4A | 72.1° | 74.7° |
C3 | C4 | C4' | O4B | 108.6° | 105.2° |
C4 | C3 | C3' | N6 | 154.4° | 96.2° |
C3' | C3 | C4 | N5 | 156.7° | 179.1° |
C3' | C3 | C4 | C4' | 26.0° | 0.8° |
C3 | C3' | H3' | H3'A | 113.1° | 119.9° |
C3 | C3' | H3' | N6 | 133.8° | 120.0° |
C3 | C3' | H3'A | N6 | 133.8° | 120.0° |
C3 | C3' | N6 | C26 | 176.3° | 96.6° |
C3 | C3' | N6 | C22 | 3.7° | 83.7° |
C4 | N5 | C6 | HN5 | 120.0° | 179.9° |
C4 | N5 | C6 | CA | 162.7° | 164.2° |
C4 | N5 | C6 | H6 | 45.5° | 74.7° |
N5 | C4 | C4' | O4A | 110.6° | 105.4° |
N5 | C4 | C4' | O4B | 68.7° | 74.7° |
C4' | C4 | N5 | C6 | 125.8° | 165.2° |
C4' | C4 | N5 | HN5 | 5.8° | 14.7° |
C4 | C4' | O4A | O4B | 179.3° | 179.9° |
C4 | C4' | O4A | HO4A | 179.3° | 180.0° |
N5 | C6 | CA | H6 | 122.8° | 121.1° |
N5 | C6 | CA | N10 | 70.8° | 177.8° |
N5 | C6 | CA | HA | 170.7° | 62.3° |
HN5 | N5 | C6 | CA | 42.7° | 15.9° |
HN5 | N5 | C6 | H6 | 74.5° | 105.2° |
C6 | CA | N10 | HA | 118.1° | 120.0° |
C6 | CA | N10 | C11 | 93.7° | 155.0° |
C6 | CA | N10 | HN10 | 86.3° | 25.1° |
H6 | C6 | CA | N10 | 166.4° | 61.2° |
H6 | C6 | CA | HA | 47.9° | 58.8° |
CA | N10 | C11 | HN10 | 180.0° | 179.9° |
CA | N10 | C11 | O12 | 2.3° | 5.1° |
CA | N10 | C11 | C13 | 177.6° | 174.9° |
HA | CA | N10 | C11 | 24.4° | 35.0° |
HA | CA | N10 | HN10 | 155.6° | 145.1° |
N10 | C11 | O12 | C13 | 180.0° | 180.0° |
N10 | C11 | C13 | C14 | 78.4° | 5.4° |
N10 | C11 | C13 | N16 | 101.7° | 174.6° |
HN10 | N10 | C11 | O12 | 177.7° | 174.8° |
HN10 | N10 | C11 | C13 | 2.4° | 5.2° |
O12 | C11 | C13 | C14 | 101.6° | 174.7° |
O12 | C11 | C13 | N16 | 78.3° | 5.3° |
C11 | C13 | C14 | N16 | 179.9° | 180.0° |
C11 | C13 | C14 | C15 | 2.2° | 173.7° |
C11 | C13 | C14 | N19 | 176.9° | 6.1° |
C11 | C13 | N16 | O17 | 0.6° | 5.5° |
C13 | C14 | C15 | N19 | 179.2° | 179.8° |
C13 | C14 | C15 | S16 | 179.4° | 180.0° |
C13 | C14 | C15 | H15 | 0.6° | 0.1° |
C14 | C13 | N16 | O17 | 179.3° | 174.5° |
C13 | C14 | N19 | C17 | 179.6° | 179.7° |
N16 | C13 | C14 | C15 | 177.9° | 6.3° |
N16 | C13 | C14 | N19 | 3.0° | 173.9° |
C13 | N16 | O17 | C18 | 179.0° | 180.0° |
C14 | C15 | S16 | H15 | 180.0° | 180.0° |
C14 | C15 | S16 | C17 | 0.0° | 0.0° |
C15 | C14 | N19 | C17 | 0.4° | 0.4° |
N19 | C14 | C15 | S16 | 0.2° | 0.2° |
N19 | C14 | C15 | H15 | 179.8° | 179.8° |
C14 | N19 | C17 | S16 | 0.5° | 0.5° |
C14 | N19 | C17 | N18 | 179.6° | 179.8° |
C15 | S16 | C17 | N18 | 179.8° | 180.0° |
C15 | S16 | C17 | N19 | 0.3° | 0.3° |
H15 | C15 | S16 | C17 | 180.0° | 180.0° |
N16 | O17 | C18 | C19 | 169.5° | 60.0° |
N16 | O17 | C18 | C20 | 70.4° | 60.0° |
N16 | O17 | C18 | C21 | 50.9° | 180.0° |
S16 | C17 | N18 | N19 | 179.9° | 179.7° |
S16 | C17 | N18 | HN18 | 0.0° | 0.1° |
S16 | C17 | N18 | HN1A | 120.0° | 180.0° |
C17 | N18 | HN18 | HN1A | 120.0° | 180.0° |
N19 | C17 | N18 | HN18 | 179.9° | 179.8° |
N19 | C17 | N18 | HN1A | 60.1° | 0.3° |
O17 | C18 | C19 | C20 | 118.8° | 120.0° |
O17 | C18 | C19 | C21 | 119.9° | 120.0° |
O17 | C18 | C20 | C21 | 121.2° | 120.0° |
O17 | C18 | C19 | H19 | 180.0° | 60.0° |
O17 | C18 | C19 | H19A | 60.0° | 180.0° |
O17 | C18 | C19 | H19B | 60.0° | 60.0° |
O17 | C18 | C20 | H20 | 180.0° | 60.0° |
O17 | C18 | C20 | H20A | 60.0° | 180.0° |
O17 | C18 | C20 | H20B | 60.0° | 60.0° |
O17 | C18 | C21 | O2A | 33.3° | 180.0° |
O17 | C18 | C21 | O2B | 147.0° | 0.1° |
C19 | C18 | C20 | C21 | 120.3° | 120.0° |
C18 | C19 | H19 | H19A | 120.0° | 120.0° |
C18 | C19 | H19 | H19B | 120.0° | 120.0° |
C18 | C19 | H19A | H19B | 120.0° | 120.0° |
C19 | C18 | C20 | H20 | 61.5° | 180.0° |
C19 | C18 | C20 | H20A | 178.5° | 60.0° |
C19 | C18 | C20 | H20B | 58.5° | 60.0° |
C19 | C18 | C21 | O2A | 85.1° | 60.0° |
C19 | C18 | C21 | O2B | 94.6° | 120.0° |
C20 | C18 | C19 | H19 | 61.3° | 60.0° |
C20 | C18 | C19 | H19A | 58.8° | 60.0° |
C20 | C18 | C19 | H19B | 178.7° | 180.0° |
C18 | C20 | H20 | H20A | 120.0° | 120.0° |
C18 | C20 | H20 | H20B | 120.0° | 120.0° |
C18 | C20 | H20A | H20B | 120.0° | 120.1° |
C20 | C18 | C21 | O2A | 153.4° | 60.0° |
C20 | C18 | C21 | O2B | 26.8° | 120.1° |
C21 | C18 | C19 | H19 | 60.1° | 180.0° |
C21 | C18 | C19 | H19A | 179.9° | 60.0° |
C21 | C18 | C19 | H19B | 59.9° | 60.0° |
C21 | C18 | C20 | H20 | 58.8° | 60.0° |
C21 | C18 | C20 | H20A | 61.2° | 60.0° |
C21 | C18 | C20 | H20B | 178.8° | 180.0° |
C18 | C21 | O2A | O2B | 179.8° | 179.9° |
C18 | C21 | O2A | HO2A | 179.8° | 180.0° |
H19 | C19 | H19A | H19B | 120.0° | 120.0° |
H20 | C20 | H20A | H20B | 120.0° | 119.9° |
O2B | C21 | O2A | HO2A | 0.0° | 0.1° |
H3' | C3' | H3'A | N6 | 113.1° | 120.1° |
H3' | C3' | N6 | C26 | 63.7° | 23.4° |
H3' | C3' | N6 | C22 | 116.3° | 156.3° |
H3'A | C3' | N6 | C26 | 56.3° | 143.5° |
H3'A | C3' | N6 | C22 | 123.7° | 36.2° |
O4B | C4' | O4A | HO4A | 0.0° | 0.1° |
C3' | N6 | C26 | C22 | 180.0° | 179.7° |
C3' | N6 | C26 | C25 | 180.0° | 180.0° |
C3' | N6 | C22 | C23 | 180.0° | 179.8° |
C3' | N6 | C26 | H26 | 0.0° | 0.1° |
C3' | N6 | C22 | H22 | 0.0° | 0.1° |
N6 | C26 | C25 | H26 | 180.0° | 180.0° |
N6 | C26 | C25 | C24 | 0.0° | 0.0° |
C26 | N6 | C22 | C23 | 0.0° | 0.5° |
N6 | C26 | C25 | H25 | 180.0° | 179.9° |
C26 | N6 | C22 | H22 | 180.0° | 179.7° |
C22 | N6 | C26 | C25 | 0.0° | 0.3° |
N6 | C22 | C23 | C24 | 0.0° | 0.5° |
N6 | C22 | C23 | H22 | 180.0° | 179.8° |
C22 | N6 | C26 | H26 | 180.0° | 179.7° |
N6 | C22 | C23 | H23 | 180.0° | 179.7° |
C26 | C25 | C24 | H25 | 180.0° | 180.0° |
C26 | C25 | C24 | C23 | 0.0° | 0.0° |
C26 | C25 | C24 | H24 | 180.0° | 180.0° |
C25 | C24 | C23 | H24 | 180.0° | 180.0° |
C25 | C24 | C23 | C22 | 0.0° | 0.2° |
C24 | C25 | C26 | H26 | 180.0° | 180.0° |
C25 | C24 | C23 | H23 | 180.0° | 179.9° |
C24 | C23 | C22 | H23 | 180.0° | 179.9° |
C23 | C24 | C25 | H25 | 180.0° | 180.0° |
C24 | C23 | C22 | H22 | 180.0° | 179.8° |
C22 | C23 | C24 | H24 | 180.0° | 179.8° |
H26 | C26 | C25 | H25 | 0.0° | 0.0° |
H25 | C25 | C24 | H24 | 0.0° | 0.0° |
H24 | C24 | C23 | H23 | 0.0° | 0.0° |
H23 | C23 | C22 | H22 | 0.0° | 0.1° |