31U
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | N1 | sing | 1.47Å | 1.43Å | |
C32 | N1 | sing | 1.47Å | 1.46Å | |
N1 | C14 | sing | 1.35Å | 1.28Å | |
C2 | C1 | sing | 1.54Å | 1.55Å | |
C7 | C1 | sing | 1.51Å | 1.53Å | |
C1 | H1 | sing | 1.09Å | 1.10Å | |
O22 | C7 | doub | 1.21Å | 1.23Å | |
C7 | N23 | sing | 1.35Å | 1.28Å | |
C24 | N23 | sing | 1.46Å | 1.48Å | |
N23 | HN23 | sing | 0.97Å | 1.00Å | |
C24 | C25 | sing | 1.51Å | 1.54Å | |
C24 | H24 | sing | 1.09Å | 1.10Å | |
C24 | H24A | sing | 1.09Å | 1.10Å | |
C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
C25 | C30 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C27 | C28 | doub | 1.39Å | 1.39Å | Aromatic |
C27 | H27 | sing | 1.08Å | 1.08Å | |
C29 | C28 | sing | 1.39Å | 1.40Å | Aromatic |
C28 | C21 | sing | 1.48Å | 1.52Å | |
C21 | N46 | doub | 1.30Å | 1.28Å | |
C21 | N47 | sing | 1.38Å | 1.28Å | |
N46 | HN46 | sing | 0.97Å | 1.00Å | |
N47 | HN47 | sing | 0.97Å | 1.00Å | |
N47 | HN4A | sing | 0.97Å | 1.00Å | |
C30 | C29 | doub | 1.38Å | 1.40Å | Aromatic |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C2 | C3 | sing | 1.55Å | 1.53Å | |
C2 | H2 | sing | 1.09Å | 1.10Å | |
C2 | H2A | sing | 1.09Å | 1.10Å | |
C3 | C32 | sing | 1.55Å | 1.53Å | |
C3 | H3 | sing | 1.09Å | 1.10Å | |
C3 | H3A | sing | 1.09Å | 1.10Å | |
C32 | H32 | sing | 1.09Å | 1.10Å | |
C32 | H32A | sing | 1.09Å | 1.10Å | |
C14 | O32 | doub | 1.21Å | 1.23Å | |
C14 | C4 | sing | 1.51Å | 1.54Å | |
C4 | N5 | sing | 1.47Å | 1.49Å | |
C4 | C33 | sing | 1.53Å | 1.57Å | |
C4 | H4 | sing | 1.09Å | 1.10Å | |
N5 | HN5 | sing | 1.01Å | 1.00Å | |
N5 | HN5A | sing | 1.01Å | 1.00Å | |
C33 | C17 | sing | 1.53Å | 1.57Å | |
C33 | H33 | sing | 1.09Å | 1.10Å | |
C33 | H33A | sing | 1.09Å | 1.10Å | |
C12 | C17 | sing | 1.53Å | 1.56Å | |
C17 | C49 | sing | 1.53Å | 1.56Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C49 | H49 | sing | 1.09Å | 1.10Å | |
C49 | H49A | sing | 1.09Å | 1.10Å | |
C49 | H49B | sing | 1.09Å | 1.10Å | |
C12 | H12 | sing | 1.09Å | 1.10Å | |
C12 | H12A | sing | 1.09Å | 1.10Å | |
C12 | H12B | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | N1 | C32 | 123.5° | 108.7° |
C1 | N1 | C14 | 119.9° | 125.6° |
N1 | C1 | C2 | 99.2° | 107.3° |
N1 | C1 | C7 | 112.9° | 109.9° |
N1 | C1 | H1 | 113.9° | 109.9° |
C32 | N1 | C14 | 116.5° | 125.6° |
N1 | C32 | C3 | 98.1° | 104.7° |
N1 | C32 | H32 | 113.5° | 110.7° |
N1 | C32 | H32A | 115.8° | 110.1° |
N1 | C14 | O32 | 123.6° | 120.0° |
N1 | C14 | C4 | 121.8° | 120.0° |
C2 | C1 | C7 | 109.2° | 110.0° |
C2 | C1 | H1 | 117.3° | 109.9° |
C1 | C2 | C3 | 107.5° | 102.9° |
C1 | C2 | H2 | 110.1° | 110.8° |
C1 | C2 | H2A | 110.6° | 110.7° |
C7 | C1 | H1 | 104.7° | 109.8° |
C1 | C7 | O22 | 114.8° | 120.0° |
C1 | C7 | N23 | 116.8° | 120.0° |
O22 | C7 | N23 | 128.4° | 120.0° |
C7 | N23 | C24 | 114.2° | 120.0° |
C7 | N23 | HN23 | 122.9° | 120.0° |
C24 | N23 | HN23 | 122.9° | 120.0° |
N23 | C24 | C25 | 109.5° | 109.5° |
N23 | C24 | H24 | 109.5° | 109.5° |
N23 | C24 | H24A | 109.4° | 109.5° |
C25 | C24 | H24 | 109.4° | 109.4° |
C25 | C24 | H24A | 109.4° | 109.5° |
C24 | C25 | C26 | 120.0° | 119.9° |
C24 | C25 | C30 | 121.6° | 119.8° |
H24 | C24 | H24A | 109.5° | 109.5° |
C26 | C25 | C30 | 118.3° | 120.3° |
C25 | C26 | C27 | 119.4° | 120.1° |
C25 | C26 | H26 | 120.3° | 120.0° |
C25 | C30 | C29 | 122.4° | 120.1° |
C25 | C30 | H30 | 118.8° | 120.0° |
C27 | C26 | H26 | 120.3° | 119.9° |
C26 | C27 | C28 | 122.5° | 119.9° |
C26 | C27 | H27 | 118.7° | 120.1° |
C28 | C27 | H27 | 118.8° | 120.0° |
C27 | C28 | C29 | 118.3° | 119.7° |
C27 | C28 | C21 | 121.4° | 120.2° |
C29 | C28 | C21 | 120.3° | 120.1° |
C28 | C29 | C30 | 119.0° | 119.9° |
C28 | C29 | H29 | 120.5° | 120.1° |
C28 | C21 | N46 | 118.0° | 120.0° |
C28 | C21 | N47 | 118.9° | 120.0° |
N46 | C21 | N47 | 123.0° | 120.0° |
C21 | N46 | HN46 | 108.5° | 120.0° |
C21 | N47 | HN47 | 108.6° | 120.0° |
C21 | N47 | HN4A | 125.7° | 120.0° |
HN47 | N47 | HN4A | 125.7° | 120.0° |
C30 | C29 | H29 | 120.5° | 120.0° |
C29 | C30 | H30 | 118.8° | 120.0° |
C3 | C2 | H2 | 110.1° | 110.7° |
C3 | C2 | H2A | 110.6° | 110.7° |
C2 | C3 | C32 | 109.9° | 101.5° |
C2 | C3 | H3 | 109.3° | 111.0° |
C2 | C3 | H3A | 109.2° | 111.0° |
H2 | C2 | H2A | 107.9° | 110.8° |
C32 | C3 | H3 | 109.4° | 111.2° |
C32 | C3 | H3A | 109.2° | 110.9° |
C3 | C32 | H32 | 113.5° | 110.4° |
C3 | C32 | H32A | 115.8° | 110.4° |
H3 | C3 | H3A | 109.8° | 110.9° |
H32 | C32 | H32A | 101.0° | 110.4° |
O32 | C14 | C4 | 114.6° | 120.0° |
C14 | C4 | N5 | 106.6° | 109.5° |
C14 | C4 | C33 | 110.1° | 109.5° |
C14 | C4 | H4 | 111.1° | 109.5° |
N5 | C4 | C33 | 109.9° | 109.5° |
N5 | C4 | H4 | 111.3° | 109.5° |
C4 | N5 | HN5 | 109.5° | 111.0° |
C4 | N5 | HN5A | 109.5° | 111.0° |
C33 | C4 | H4 | 107.9° | 109.5° |
C4 | C33 | C17 | 118.7° | 109.5° |
C4 | C33 | H33 | 106.5° | 109.5° |
C4 | C33 | H33A | 104.4° | 109.4° |
HN5 | N5 | HN5A | 109.5° | 111.0° |
C17 | C33 | H33 | 106.5° | 109.5° |
C17 | C33 | H33A | 104.4° | 109.5° |
C33 | C17 | C12 | 114.5° | 109.5° |
C33 | C17 | C49 | 115.0° | 109.4° |
C33 | C17 | H17 | 100.9° | 109.5° |
H33 | C33 | H33A | 117.0° | 109.4° |
C12 | C17 | C49 | 107.1° | 109.4° |
C12 | C17 | H17 | 109.8° | 109.5° |
C17 | C12 | H12 | 109.5° | 109.4° |
C17 | C12 | H12A | 109.5° | 109.5° |
C17 | C12 | H12B | 109.5° | 109.5° |
C49 | C17 | H17 | 109.3° | 109.4° |
C17 | C49 | H49 | 109.5° | 109.5° |
C17 | C49 | H49A | 109.5° | 109.5° |
C17 | C49 | H49B | 109.5° | 109.5° |
H49 | C49 | H49A | 109.5° | 109.5° |
H49 | C49 | H49B | 109.4° | 109.5° |
H49A | C49 | H49B | 109.5° | 109.5° |
H12 | C12 | H12A | 109.5° | 109.4° |
H12 | C12 | H12B | 109.4° | 109.4° |
H12A | C12 | H12B | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | N1 | C32 | C14 | 177.3° | 179.7° |
N1 | C1 | C2 | C7 | 118.2° | 119.5° |
N1 | C1 | C2 | H1 | 123.0° | 119.4° |
N1 | C1 | C7 | H1 | 124.3° | 121.0° |
N1 | C1 | C7 | O22 | 38.2° | 0.0° |
N1 | C1 | C7 | N23 | 143.2° | 180.0° |
N1 | C1 | C2 | C3 | 10.6° | 22.2° |
N1 | C1 | C2 | H2 | 109.4° | 140.6° |
N1 | C1 | C2 | H2A | 131.4° | 96.1° |
C1 | N1 | C32 | C3 | 4.4° | 24.5° |
C1 | N1 | C32 | H32 | 124.4° | 94.5° |
C1 | N1 | C32 | H32A | 119.4° | 143.1° |
C1 | N1 | C14 | O32 | 6.2° | 0.0° |
C1 | N1 | C14 | C4 | 174.8° | 180.0° |
C32 | N1 | C1 | C2 | 3.9° | 1.3° |
C32 | N1 | C1 | C7 | 119.3° | 120.9° |
C32 | N1 | C1 | H1 | 121.5° | 118.1° |
N1 | C32 | C3 | C2 | 11.1° | 37.3° |
N1 | C32 | C3 | H32 | 120.0° | 119.2° |
N1 | C32 | C3 | H32A | 123.8° | 118.5° |
N1 | C32 | C3 | H3 | 131.1° | 80.8° |
N1 | C32 | C3 | H3A | 108.7° | 155.3° |
N1 | C32 | H32 | H32A | 124.6° | 122.2° |
C32 | N1 | C14 | O32 | 171.3° | 179.7° |
C32 | N1 | C14 | C4 | 7.8° | 0.3° |
C14 | N1 | C1 | C2 | 173.3° | 179.0° |
C14 | N1 | C1 | C7 | 57.9° | 59.4° |
C14 | N1 | C1 | H1 | 61.3° | 61.6° |
C14 | N1 | C32 | C3 | 178.2° | 155.8° |
C14 | N1 | C32 | H32 | 58.2° | 85.2° |
C14 | N1 | C32 | H32A | 58.0° | 37.2° |
N1 | C14 | O32 | C4 | 179.1° | 179.9° |
N1 | C14 | C4 | N5 | 135.9° | 160.0° |
N1 | C14 | C4 | C33 | 105.0° | 80.0° |
N1 | C14 | C4 | H4 | 14.5° | 40.0° |
C2 | C1 | C7 | H1 | 126.4° | 121.1° |
C2 | C1 | C7 | O22 | 71.1° | 117.9° |
C2 | C1 | C7 | N23 | 107.5° | 62.0° |
C1 | C2 | C3 | H2 | 120.0° | 118.4° |
C1 | C2 | C3 | H2A | 120.8° | 118.3° |
C1 | C2 | H2 | H2A | 120.8° | 123.3° |
C1 | C2 | C3 | C32 | 14.5° | 35.6° |
C1 | C2 | C3 | H3 | 134.5° | 82.6° |
C1 | C2 | C3 | H3A | 105.3° | 153.6° |
C1 | C7 | O22 | N23 | 178.4° | 179.9° |
C1 | C7 | N23 | C24 | 177.0° | 180.0° |
C1 | C7 | N23 | HN23 | 3.0° | 0.1° |
C7 | C1 | C2 | C3 | 128.8° | 97.4° |
C7 | C1 | C2 | H2 | 8.8° | 21.0° |
C7 | C1 | C2 | H2A | 110.4° | 144.4° |
H1 | C1 | C7 | O22 | 162.6° | 121.0° |
H1 | C1 | C7 | N23 | 18.9° | 59.0° |
H1 | C1 | C2 | C3 | 112.4° | 141.6° |
H1 | C1 | C2 | H2 | 127.6° | 100.0° |
H1 | C1 | C2 | H2A | 8.4° | 23.3° |
O22 | C7 | N23 | C24 | 1.4° | 0.1° |
O22 | C7 | N23 | HN23 | 178.7° | 180.0° |
C7 | N23 | C24 | HN23 | 180.0° | 179.9° |
C7 | N23 | C24 | C25 | 108.7° | 180.0° |
C7 | N23 | C24 | H24 | 131.3° | 60.1° |
C7 | N23 | C24 | H24A | 11.2° | 59.9° |
N23 | C24 | C25 | H24 | 120.0° | 120.0° |
N23 | C24 | C25 | H24A | 119.9° | 120.1° |
N23 | C24 | H24 | H24A | 120.0° | 120.0° |
N23 | C24 | C25 | C26 | 92.4° | 90.0° |
N23 | C24 | C25 | C30 | 87.8° | 90.3° |
HN23 | N23 | C24 | C25 | 71.3° | 0.1° |
HN23 | N23 | C24 | H24 | 48.7° | 120.0° |
HN23 | N23 | C24 | H24A | 168.8° | 120.0° |
C25 | C24 | H24 | H24A | 120.0° | 120.0° |
C24 | C25 | C26 | C30 | 179.9° | 179.7° |
C24 | C25 | C26 | C27 | 180.0° | 179.9° |
C24 | C25 | C26 | H26 | 0.0° | 0.0° |
C24 | C25 | C30 | C29 | 180.0° | 179.7° |
C24 | C25 | C30 | H30 | 0.0° | 0.0° |
H24 | C24 | C25 | C26 | 27.7° | 30.0° |
H24 | C24 | C25 | C30 | 152.2° | 149.7° |
H24A | C24 | C25 | C26 | 147.7° | 150.0° |
H24A | C24 | C25 | C30 | 32.2° | 29.8° |
C25 | C26 | C27 | H26 | 180.0° | 179.9° |
C25 | C26 | C27 | C28 | 0.1° | 0.1° |
C25 | C26 | C27 | H27 | 179.8° | 180.0° |
C26 | C25 | C30 | C29 | 0.2° | 0.6° |
C26 | C25 | C30 | H30 | 179.9° | 179.7° |
C30 | C25 | C26 | C27 | 0.1° | 0.3° |
C30 | C25 | C26 | H26 | 179.9° | 179.7° |
C25 | C30 | C29 | C28 | 0.2° | 0.6° |
C25 | C30 | C29 | H30 | 180.0° | 179.7° |
C25 | C30 | C29 | H29 | 179.8° | 179.7° |
C26 | C27 | C28 | H27 | 180.0° | 180.0° |
C26 | C27 | C28 | C29 | 0.2° | 0.1° |
C26 | C27 | C28 | C21 | 180.0° | 180.0° |
H26 | C26 | C27 | C28 | 179.9° | 180.0° |
H26 | C26 | C27 | H27 | 0.2° | 0.0° |
C27 | C28 | C29 | C21 | 179.8° | 179.9° |
C27 | C28 | C21 | N46 | 162.9° | 0.0° |
C27 | C28 | C21 | N47 | 17.2° | 179.9° |
C27 | C28 | C29 | C30 | 0.2° | 0.3° |
C27 | C28 | C29 | H29 | 179.7° | 180.0° |
H27 | C27 | C28 | C29 | 179.8° | 180.0° |
H27 | C27 | C28 | C21 | 0.0° | 0.0° |
C29 | C28 | C21 | N46 | 17.3° | 180.0° |
C29 | C28 | C21 | N47 | 162.6° | 0.0° |
C28 | C29 | C30 | H29 | 180.0° | 179.7° |
C28 | C29 | C30 | H30 | 179.8° | 179.7° |
C28 | C21 | N46 | N47 | 179.9° | 180.0° |
C28 | C21 | N46 | HN46 | 180.0° | 180.0° |
C28 | C21 | N47 | HN47 | 0.0° | 0.1° |
C28 | C21 | N47 | HN4A | 180.0° | 179.9° |
C21 | C28 | C29 | C30 | 180.0° | 179.7° |
C21 | C28 | C29 | H29 | 0.0° | 0.0° |
N46 | C21 | N47 | HN47 | 179.9° | 179.9° |
N46 | C21 | N47 | HN4A | 0.1° | 0.1° |
N47 | C21 | N46 | HN46 | 0.1° | 0.0° |
C21 | N47 | HN47 | HN4A | 180.0° | 179.9° |
H29 | C29 | C30 | H30 | 0.2° | 0.0° |
C3 | C2 | H2 | H2A | 120.8° | 123.2° |
C2 | C3 | C32 | H3 | 120.0° | 118.1° |
C2 | C3 | C32 | H3A | 119.8° | 118.0° |
C2 | C3 | H3 | H3A | 119.8° | 123.9° |
C2 | C3 | C32 | H32 | 131.1° | 81.9° |
C2 | C3 | C32 | H32A | 112.7° | 155.8° |
H2 | C2 | C3 | C32 | 105.5° | 154.0° |
H2 | C2 | C3 | H3 | 14.5° | 35.8° |
H2 | C2 | C3 | H3A | 134.7° | 88.0° |
H2A | C2 | C3 | C32 | 135.3° | 82.7° |
H2A | C2 | C3 | H3 | 104.7° | 159.1° |
H2A | C2 | C3 | H3A | 15.5° | 35.3° |
C32 | C3 | H3 | H3A | 119.8° | 123.9° |
C3 | C32 | H32 | H32A | 124.6° | 122.3° |
H3 | C3 | C32 | H32 | 108.9° | 160.0° |
H3 | C3 | C32 | H32A | 7.3° | 37.7° |
H3A | C3 | C32 | H32 | 11.3° | 36.2° |
H3A | C3 | C32 | H32A | 127.5° | 86.2° |
O32 | C14 | C4 | N5 | 43.2° | 20.0° |
O32 | C14 | C4 | C33 | 75.9° | 100.0° |
O32 | C14 | C4 | H4 | 164.6° | 140.0° |
C14 | C4 | N5 | C33 | 119.2° | 120.0° |
C14 | C4 | N5 | H4 | 121.3° | 120.0° |
C14 | C4 | C33 | H4 | 121.4° | 120.0° |
C14 | C4 | N5 | HN5 | 126.0° | 173.8° |
C14 | C4 | N5 | HN5A | 6.0° | 62.2° |
C14 | C4 | C33 | C17 | 62.3° | 175.6° |
C14 | C4 | C33 | H33 | 57.8° | 55.6° |
C14 | C4 | C33 | H33A | 177.9° | 64.4° |
N5 | C4 | C33 | H4 | 121.6° | 120.0° |
C4 | N5 | HN5 | HN5A | 120.0° | 124.0° |
N5 | C4 | C33 | C17 | 179.3° | 64.4° |
N5 | C4 | C33 | H33 | 59.3° | 175.6° |
N5 | C4 | C33 | H33A | 65.0° | 55.6° |
C33 | C4 | N5 | HN5 | 6.8° | 66.2° |
C33 | C4 | N5 | HN5A | 113.2° | 57.8° |
C4 | C33 | C17 | H33 | 120.0° | 120.0° |
C4 | C33 | C17 | H33A | 115.6° | 120.0° |
C4 | C33 | H33 | H33A | 116.2° | 119.9° |
C4 | C33 | C17 | C12 | 73.4° | 174.3° |
C4 | C33 | C17 | C49 | 161.9° | 65.7° |
C4 | C33 | C17 | H17 | 44.4° | 54.3° |
H4 | C4 | N5 | HN5 | 112.7° | 53.8° |
H4 | C4 | N5 | HN5A | 127.3° | 177.8° |
H4 | C4 | C33 | C17 | 59.1° | 55.6° |
H4 | C4 | C33 | H33 | 179.1° | 64.4° |
H4 | C4 | C33 | H33A | 56.5° | 175.6° |
C17 | C33 | H33 | H33A | 116.2° | 120.0° |
C33 | C17 | C12 | C49 | 128.8° | 120.0° |
C33 | C17 | C12 | H17 | 112.6° | 120.1° |
C33 | C17 | C49 | H17 | 112.6° | 120.0° |
C33 | C17 | C49 | H49 | 58.4° | 60.0° |
C33 | C17 | C49 | H49A | 178.4° | 180.0° |
C33 | C17 | C49 | H49B | 61.6° | 60.0° |
C33 | C17 | C12 | H12 | 74.8° | 55.1° |
C33 | C17 | C12 | H12A | 165.2° | 175.1° |
C33 | C17 | C12 | H12B | 45.2° | 64.8° |
H33 | C33 | C17 | C12 | 166.6° | 65.6° |
H33 | C33 | C17 | C49 | 41.8° | 54.3° |
H33 | C33 | C17 | H17 | 75.6° | 174.3° |
H33A | C33 | C17 | C12 | 42.2° | 54.4° |
H33A | C33 | C17 | C49 | 82.5° | 174.3° |
H33A | C33 | C17 | H17 | 160.1° | 65.7° |
C12 | C17 | C49 | H17 | 118.9° | 120.0° |
C12 | C17 | C49 | H49 | 70.2° | 60.0° |
C12 | C17 | C49 | H49A | 49.8° | 60.0° |
C12 | C17 | C49 | H49B | 169.9° | 180.0° |
C17 | C12 | H12 | H12A | 120.0° | 120.0° |
C17 | C12 | H12 | H12B | 120.0° | 120.0° |
C17 | C12 | H12A | H12B | 120.0° | 120.1° |
C17 | C49 | H49 | H49A | 120.0° | 120.0° |
C17 | C49 | H49 | H49B | 120.0° | 120.0° |
C17 | C49 | H49A | H49B | 120.0° | 120.0° |
C49 | C17 | C12 | H12 | 156.4° | 175.1° |
C49 | C17 | C12 | H12A | 36.4° | 65.0° |
C49 | C17 | C12 | H12B | 83.6° | 55.2° |
H17 | C17 | C49 | H49 | 170.9° | 179.9° |
H17 | C17 | C49 | H49A | 69.1° | 60.0° |
H17 | C17 | C49 | H49B | 51.0° | 60.0° |
H17 | C17 | C12 | H12 | 37.9° | 65.0° |
H17 | C17 | C12 | H12A | 82.2° | 55.0° |
H17 | C17 | C12 | H12B | 157.9° | 175.1° |
H49 | C49 | H49A | H49B | 120.0° | 120.0° |
H12 | C12 | H12A | H12B | 120.0° | 119.9° |