7NV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
C15 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.39Å | 1.38Å | Aromatic |
C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
C6 | C7 | sing | 1.53Å | 1.51Å | |
C6 | C5 | sing | 1.53Å | 1.50Å | |
C24 | C25 | doub | 1.38Å | 1.37Å | Aromatic |
C9 | N26 | sing | 1.47Å | 1.45Å | |
C13 | C18 | sing | 1.51Å | 1.49Å | |
C13 | C2 | sing | 1.51Å | 1.50Å | |
C13 | N25 | sing | 1.47Å | 1.45Å | |
C30 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
C30 | C29 | doub | 1.40Å | 1.39Å | Aromatic |
C30 | C31 | sing | 1.47Å | 1.51Å | |
C5 | C4 | sing | 1.53Å | 1.51Å | |
C18 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
C22 | C21 | sing | 1.51Å | 1.51Å | |
C25 | C29 | sing | 1.39Å | 1.37Å | Aromatic |
C25 | O26 | sing | 1.37Å | 1.36Å | |
C29 | O28 | sing | 1.36Å | 1.38Å | |
C2 | N3 | sing | 1.35Å | 1.38Å | |
C2 | O1 | doub | 1.21Å | 1.22Å | |
C31 | O33 | doub | 1.21Å | 1.26Å | |
C31 | O32 | sing | 1.35Å | 1.27Å | |
C27 | O26 | sing | 1.44Å | 1.43Å | |
C27 | O28 | sing | 1.44Å | 1.43Å | |
C12 | O11 | doub | 1.22Å | 1.23Å | |
C12 | N25 | sing | 1.35Å | 1.39Å | |
C12 | N26 | sing | 1.35Å | 1.39Å | |
C4 | N3 | sing | 1.47Å | 1.44Å | |
C19 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
C21 | N26 | sing | 1.46Å | 1.45Å | |
C15 | H15 | sing | 1.08Å | 1.08Å | |
C16 | H16 | sing | 1.08Å | 1.08Å | |
C3 | H3 | sing | 1.08Å | 1.08Å | |
C17 | H17 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C6 | H61C | sing | 1.09Å | 1.10Å | |
C6 | H62C | sing | 1.09Å | 1.10Å | |
C7 | H71C | sing | 1.09Å | 1.10Å | |
C7 | H72C | sing | 1.09Å | 1.10Å | |
C7 | H73C | sing | 1.09Å | 1.10Å | |
C5 | H51C | sing | 1.09Å | 1.10Å | |
C5 | H52C | sing | 1.09Å | 1.10Å | |
C9 | H91C | sing | 1.09Å | 1.10Å | |
C9 | H92C | sing | 1.09Å | 1.10Å | |
C9 | H93C | sing | 1.09Å | 1.10Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
N25 | H25 | sing | 0.97Å | 1.00Å | |
C4 | H41C | sing | 1.09Å | 1.10Å | |
C4 | H42C | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.08Å | 1.08Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
N3 | HA | sing | 0.97Å | 1.00Å | |
O32 | H32 | sing | 0.97Å | 0.95Å | |
C27 | H271 | sing | 1.09Å | 1.10Å | |
C27 | H272 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C16 | C15 | C3 | 119.5° | 120.0° |
C15 | C16 | C17 | 120.0° | 120.0° |
C16 | C15 | H15 | 120.2° | 120.0° |
C15 | C16 | H16 | 120.0° | 120.0° |
C15 | C3 | C19 | 120.3° | 120.0° |
C3 | C15 | H15 | 120.2° | 120.0° |
C15 | C3 | H3 | 119.8° | 120.0° |
C16 | C17 | C18 | 120.4° | 120.0° |
C17 | C16 | H16 | 120.0° | 119.9° |
C16 | C17 | H17 | 119.8° | 120.0° |
C17 | C18 | C13 | 122.3° | 120.0° |
C17 | C18 | C19 | 119.3° | 120.0° |
C18 | C17 | H17 | 119.8° | 120.0° |
C24 | C23 | C22 | 123.7° | 120.3° |
C23 | C24 | C25 | 115.6° | 120.4° |
C24 | C23 | H23 | 118.1° | 119.8° |
C23 | C24 | H24 | 122.2° | 119.8° |
C23 | C22 | C30 | 119.9° | 120.0° |
C23 | C22 | C21 | 117.4° | 120.0° |
C22 | C23 | H23 | 118.1° | 119.8° |
C7 | C6 | C5 | 111.0° | 109.5° |
C7 | C6 | H61C | 109.1° | 109.4° |
C7 | C6 | H62C | 109.1° | 109.5° |
C6 | C7 | H71C | 109.5° | 109.5° |
C6 | C7 | H72C | 109.4° | 109.5° |
C6 | C7 | H73C | 109.5° | 109.4° |
C6 | C5 | C4 | 108.7° | 109.4° |
C5 | C6 | H61C | 109.1° | 109.5° |
C5 | C6 | H62C | 109.1° | 109.5° |
C6 | C5 | H51C | 109.7° | 109.4° |
C6 | C5 | H52C | 109.7° | 109.4° |
C24 | C25 | C29 | 122.1° | 120.0° |
C24 | C25 | O26 | 125.0° | 131.4° |
C25 | C24 | H24 | 122.2° | 119.8° |
C9 | N26 | C12 | 121.0° | 120.0° |
C9 | N26 | C21 | 116.8° | 120.0° |
N26 | C9 | H91C | 109.5° | 109.5° |
N26 | C9 | H92C | 109.5° | 109.4° |
N26 | C9 | H93C | 109.5° | 109.5° |
C18 | C13 | C2 | 113.8° | 109.5° |
C18 | C13 | N25 | 110.6° | 109.4° |
C13 | C18 | C19 | 118.4° | 120.0° |
C18 | C13 | H13 | 107.8° | 109.4° |
C2 | C13 | N25 | 108.5° | 109.5° |
C13 | C2 | N3 | 115.1° | 120.0° |
C13 | C2 | O1 | 119.3° | 120.0° |
C2 | C13 | H13 | 107.7° | 109.5° |
C13 | N25 | C12 | 118.2° | 120.0° |
N25 | C13 | H13 | 108.4° | 109.5° |
C13 | N25 | H25 | 120.9° | 120.0° |
C22 | C30 | C29 | 115.6° | 119.7° |
C22 | C30 | C31 | 124.6° | 120.2° |
C30 | C22 | C21 | 122.6° | 120.0° |
C29 | C30 | C31 | 119.8° | 120.1° |
C30 | C29 | C25 | 123.0° | 119.6° |
C30 | C29 | O28 | 126.1° | 131.6° |
C30 | C31 | O33 | 117.1° | 120.0° |
C30 | C31 | O32 | 118.2° | 120.0° |
C5 | C4 | N3 | 110.5° | 109.4° |
C4 | C5 | H51C | 109.7° | 109.5° |
C4 | C5 | H52C | 109.7° | 109.5° |
C5 | C4 | H41C | 109.2° | 109.5° |
C5 | C4 | H42C | 109.2° | 109.5° |
C18 | C19 | C3 | 120.4° | 120.0° |
C18 | C19 | H19 | 119.8° | 120.0° |
C22 | C21 | N26 | 113.2° | 109.5° |
C22 | C21 | H211 | 108.5° | 109.5° |
C22 | C21 | H212 | 108.5° | 109.4° |
C29 | C25 | O26 | 112.8° | 108.6° |
C25 | C29 | O28 | 111.0° | 108.7° |
C25 | O26 | C27 | 99.1° | 105.4° |
C29 | O28 | C27 | 99.3° | 105.5° |
N3 | C2 | O1 | 125.6° | 120.0° |
C2 | N3 | C4 | 120.8° | 120.0° |
C2 | N3 | HA | 119.6° | 120.1° |
O33 | C31 | O32 | 124.7° | 120.0° |
C31 | O32 | H32 | 109.5° | 117.0° |
O26 | C27 | O28 | 112.8° | 103.7° |
O26 | C27 | H271 | 108.6° | 110.6° |
O26 | C27 | H272 | 108.7° | 110.6° |
O28 | C27 | H271 | 108.6° | 110.6° |
O28 | C27 | H272 | 108.6° | 110.6° |
O11 | C12 | N25 | 121.1° | 120.0° |
O11 | C12 | N26 | 124.0° | 120.0° |
N25 | C12 | N26 | 114.9° | 120.0° |
C12 | N25 | H25 | 120.9° | 120.0° |
C12 | N26 | C21 | 121.9° | 120.0° |
N3 | C4 | H41C | 109.2° | 109.4° |
N3 | C4 | H42C | 109.2° | 109.5° |
C4 | N3 | HA | 119.6° | 120.0° |
C19 | C3 | H3 | 119.8° | 120.0° |
C3 | C19 | H19 | 119.8° | 120.0° |
N26 | C21 | H211 | 108.5° | 109.5° |
N26 | C21 | H212 | 108.5° | 109.5° |
H61C | C6 | H62C | 109.4° | 109.4° |
H71C | C7 | H72C | 109.5° | 109.5° |
H71C | C7 | H73C | 109.5° | 109.5° |
H72C | C7 | H73C | 109.5° | 109.5° |
H51C | C5 | H52C | 109.5° | 109.5° |
H91C | C9 | H92C | 109.5° | 109.5° |
H91C | C9 | H93C | 109.4° | 109.5° |
H92C | C9 | H93C | 109.5° | 109.5° |
H41C | C4 | H42C | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.5° |
H271 | C27 | H272 | 109.5° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C16 | C15 | C3 | H15 | 180.0° | 179.8° |
C15 | C16 | C17 | H16 | 180.0° | 179.9° |
C15 | C16 | C17 | C18 | 0.2° | 0.0° |
C16 | C15 | C3 | C19 | 0.4° | 0.2° |
C16 | C15 | C3 | H3 | 179.6° | 180.0° |
C15 | C16 | C17 | H17 | 179.8° | 180.0° |
C3 | C15 | C16 | C17 | 0.1° | 0.1° |
C15 | C3 | C19 | C18 | 0.4° | 0.3° |
C15 | C3 | C19 | H3 | 180.0° | 179.8° |
C3 | C15 | C16 | H16 | 179.9° | 180.0° |
C15 | C3 | C19 | H19 | 179.7° | 179.9° |
C16 | C17 | C18 | H17 | 180.0° | 179.9° |
C16 | C17 | C18 | C13 | 179.1° | 180.0° |
C16 | C17 | C18 | C19 | 0.3° | 0.1° |
C17 | C16 | C15 | H15 | 179.9° | 179.7° |
C17 | C18 | C13 | C19 | 179.3° | 179.9° |
C17 | C18 | C13 | C2 | 29.9° | 100.0° |
C17 | C18 | C13 | N25 | 92.4° | 140.0° |
C17 | C18 | C19 | C3 | 0.0° | 0.2° |
C18 | C17 | C16 | H16 | 179.7° | 180.0° |
C17 | C18 | C13 | H13 | 149.3° | 20.0° |
C17 | C18 | C19 | H19 | 180.0° | 180.0° |
C24 | C23 | C22 | H23 | 180.0° | 179.6° |
C23 | C24 | C25 | H24 | 180.0° | 180.0° |
C24 | C23 | C22 | C30 | 0.1° | 0.1° |
C24 | C23 | C22 | C21 | 179.9° | 180.0° |
C23 | C24 | C25 | C29 | 0.3° | 0.0° |
C23 | C24 | C25 | O26 | 179.8° | 180.0° |
C22 | C23 | C24 | C25 | 0.3° | 0.0° |
C23 | C22 | C30 | C21 | 179.8° | 179.9° |
C23 | C22 | C30 | C29 | 0.0° | 0.1° |
C23 | C22 | C30 | C31 | 180.0° | 180.0° |
C23 | C22 | C21 | N26 | 49.9° | 4.7° |
C22 | C23 | C24 | H24 | 179.7° | 180.0° |
C23 | C22 | C21 | H211 | 170.5° | 124.8° |
C23 | C22 | C21 | H212 | 70.7° | 115.2° |
C7 | C6 | C5 | H61C | 120.2° | 119.9° |
C7 | C6 | C5 | H62C | 120.3° | 120.1° |
C7 | C6 | C5 | C4 | 178.6° | 180.0° |
C7 | C6 | H61C | H62C | 119.3° | 120.0° |
C6 | C7 | H71C | H72C | 120.0° | 120.1° |
C6 | C7 | H71C | H73C | 120.0° | 119.9° |
C6 | C7 | H72C | H73C | 120.0° | 119.9° |
C7 | C6 | C5 | H51C | 58.7° | 60.0° |
C7 | C6 | C5 | H52C | 61.5° | 60.0° |
C6 | C5 | C4 | H51C | 119.9° | 119.9° |
C6 | C5 | C4 | H52C | 119.9° | 120.0° |
C6 | C5 | C4 | N3 | 160.4° | 180.0° |
C5 | C6 | H61C | H62C | 119.3° | 120.0° |
C5 | C6 | C7 | H71C | 180.0° | 180.0° |
C5 | C6 | C7 | H72C | 60.0° | 59.9° |
C5 | C6 | C7 | H73C | 60.0° | 60.0° |
C6 | C5 | H51C | H52C | 120.4° | 120.0° |
C6 | C5 | C4 | H41C | 79.4° | 60.1° |
C6 | C5 | C4 | H42C | 40.3° | 60.0° |
C24 | C25 | C29 | C30 | 0.2° | 0.0° |
C24 | C25 | C29 | O26 | 179.8° | 180.0° |
C24 | C25 | C29 | O28 | 180.0° | 180.0° |
C24 | C25 | O26 | C27 | 167.1° | 162.7° |
C25 | C24 | C23 | H23 | 179.7° | 179.7° |
C9 | N26 | C21 | C22 | 102.4° | 94.7° |
C9 | N26 | C12 | O11 | 11.0° | 174.7° |
C9 | N26 | C12 | N25 | 169.3° | 5.3° |
C9 | N26 | C12 | C21 | 174.3° | 179.9° |
N26 | C9 | H91C | H92C | 120.0° | 120.0° |
N26 | C9 | H91C | H93C | 120.0° | 120.0° |
N26 | C9 | H92C | H93C | 120.0° | 120.0° |
C9 | N26 | C21 | H211 | 137.0° | 25.3° |
C9 | N26 | C21 | H212 | 18.1° | 145.4° |
C18 | C13 | C2 | N25 | 123.5° | 120.0° |
C18 | C13 | C2 | H13 | 119.4° | 120.0° |
C18 | C13 | N25 | H13 | 117.9° | 119.9° |
C18 | C13 | C2 | N3 | 123.2° | 60.0° |
C18 | C13 | C2 | O1 | 56.6° | 120.0° |
C18 | C13 | N25 | C12 | 111.4° | 85.0° |
C13 | C18 | C19 | C3 | 179.4° | 179.9° |
C13 | C18 | C17 | H17 | 0.9° | 0.1° |
C18 | C13 | N25 | H25 | 68.6° | 95.0° |
C13 | C18 | C19 | H19 | 0.6° | 0.1° |
C2 | C13 | N25 | H13 | 116.7° | 120.1° |
C2 | C13 | C18 | C19 | 150.7° | 79.9° |
C13 | C2 | N3 | O1 | 179.8° | 179.9° |
C2 | C13 | N25 | C12 | 123.2° | 155.0° |
C13 | C2 | N3 | C4 | 170.9° | 180.0° |
C2 | C13 | N25 | H25 | 56.8° | 25.0° |
C13 | C2 | N3 | HA | 9.1° | 0.0° |
N25 | C13 | C18 | C19 | 86.9° | 40.1° |
N25 | C13 | C2 | N3 | 0.3° | 180.0° |
N25 | C13 | C2 | O1 | 179.8° | 0.1° |
C13 | N25 | C12 | O11 | 25.1° | 0.0° |
C13 | N25 | C12 | H25 | 180.0° | 180.0° |
C13 | N25 | C12 | N26 | 154.6° | 179.9° |
C22 | C30 | C29 | C31 | 180.0° | 179.9° |
C22 | C30 | C29 | C25 | 0.0° | 0.0° |
C22 | C30 | C29 | O28 | 179.7° | 180.0° |
C22 | C30 | C31 | O33 | 43.5° | 85.1° |
C22 | C30 | C31 | O32 | 137.3° | 95.0° |
C30 | C22 | C21 | N26 | 130.2° | 175.2° |
C30 | C22 | C23 | H23 | 179.9° | 179.7° |
C30 | C22 | C21 | H211 | 9.7° | 55.1° |
C30 | C22 | C21 | H212 | 109.2° | 64.9° |
C29 | C30 | C22 | C21 | 179.8° | 180.0° |
C30 | C29 | C25 | O28 | 179.7° | 180.0° |
C30 | C29 | C25 | O26 | 179.9° | 180.0° |
C29 | C30 | C31 | O33 | 136.5° | 95.0° |
C29 | C30 | C31 | O32 | 42.6° | 85.0° |
C30 | C29 | O28 | C27 | 166.9° | 162.7° |
C31 | C30 | C22 | C21 | 0.1° | 0.1° |
C31 | C30 | C29 | C25 | 179.9° | 180.0° |
C31 | C30 | C29 | O28 | 0.2° | 0.1° |
C30 | C31 | O33 | O32 | 179.1° | 179.9° |
C30 | C31 | O32 | H32 | 179.1° | 175.0° |
C5 | C4 | N3 | C2 | 83.2° | 180.0° |
C5 | C4 | N3 | H41C | 120.1° | 120.0° |
C5 | C4 | N3 | H42C | 120.2° | 120.0° |
C4 | C5 | C6 | H61C | 61.2° | 60.0° |
C4 | C5 | C6 | H62C | 58.3° | 59.9° |
C4 | C5 | H51C | H52C | 120.4° | 120.1° |
C5 | C4 | H41C | H42C | 119.5° | 120.1° |
C5 | C4 | N3 | HA | 96.8° | 0.0° |
C18 | C19 | C3 | H19 | 180.0° | 179.8° |
C18 | C19 | C3 | H3 | 179.6° | 180.0° |
C19 | C18 | C17 | H17 | 179.7° | 180.0° |
C19 | C18 | C13 | H13 | 31.3° | 160.1° |
C22 | C21 | N26 | C12 | 83.0° | 85.2° |
C22 | C21 | N26 | H211 | 120.6° | 120.0° |
C22 | C21 | N26 | H212 | 120.6° | 119.9° |
C21 | C22 | C23 | H23 | 0.1° | 0.4° |
C22 | C21 | H211 | H212 | 118.3° | 119.9° |
C29 | C25 | O26 | C27 | 13.1° | 17.3° |
C25 | C29 | O28 | C27 | 12.8° | 17.3° |
C29 | C25 | C24 | H24 | 179.7° | 180.0° |
O26 | C25 | C29 | O28 | 0.2° | 0.0° |
C25 | O26 | C27 | O28 | 22.0° | 27.1° |
O26 | C25 | C24 | H24 | 0.2° | 0.0° |
C25 | O26 | C27 | H271 | 142.5° | 145.7° |
C25 | O26 | C27 | H272 | 98.4° | 91.4° |
C29 | O28 | C27 | O26 | 22.0° | 27.2° |
C29 | O28 | C27 | H271 | 142.5° | 145.7° |
C29 | O28 | C27 | H272 | 98.5° | 91.4° |
C2 | N3 | C4 | HA | 180.0° | 180.0° |
N3 | C2 | C13 | H13 | 117.4° | 59.9° |
C2 | N3 | C4 | H41C | 36.9° | 60.0° |
C2 | N3 | C4 | H42C | 156.6° | 60.0° |
O1 | C2 | N3 | C4 | 8.9° | 0.0° |
O1 | C2 | C13 | H13 | 62.8° | 120.0° |
O1 | C2 | N3 | HA | 171.1° | 180.0° |
O33 | C31 | O32 | H32 | 0.0° | 4.9° |
O26 | C27 | O28 | H271 | 120.5° | 118.5° |
O26 | C27 | O28 | H272 | 120.5° | 118.6° |
O26 | C27 | H271 | H272 | 118.5° | 122.9° |
O28 | C27 | H271 | H272 | 118.5° | 122.8° |
O11 | C12 | N25 | N26 | 179.7° | 179.9° |
O11 | C12 | N26 | C21 | 174.6° | 5.4° |
O11 | C12 | N25 | H25 | 155.0° | 180.0° |
N25 | C12 | N26 | C21 | 5.0° | 174.7° |
C12 | N25 | C13 | H13 | 6.5° | 35.0° |
C12 | N26 | C9 | H91C | 180.0° | 90.0° |
C12 | N26 | C9 | H92C | 60.0° | 150.0° |
C12 | N26 | C9 | H93C | 60.0° | 30.0° |
N26 | C12 | N25 | H25 | 25.3° | 0.1° |
C12 | N26 | C21 | H211 | 37.6° | 154.7° |
C12 | N26 | C21 | H212 | 156.5° | 34.7° |
N3 | C4 | C5 | H51C | 40.5° | 60.0° |
N3 | C4 | C5 | H52C | 79.7° | 60.1° |
N3 | C4 | H41C | H42C | 119.6° | 120.0° |
C19 | C3 | C15 | H15 | 179.6° | 179.6° |
C21 | N26 | C9 | H91C | 5.4° | 90.0° |
C21 | N26 | C9 | H92C | 125.4° | 30.0° |
C21 | N26 | C9 | H93C | 114.6° | 150.0° |
N26 | C21 | H211 | H212 | 118.3° | 120.0° |
H15 | C15 | C16 | H16 | 0.1° | 0.2° |
H15 | C15 | C3 | H3 | 0.4° | 0.2° |
H16 | C16 | C17 | H17 | 0.2° | 0.1° |
H3 | C3 | C19 | H19 | 0.4° | 0.1° |
H23 | C23 | C24 | H24 | 0.3° | 0.4° |
H61C | C6 | C7 | H71C | 59.7° | 60.0° |
H61C | C6 | C7 | H72C | 60.3° | 60.0° |
H61C | C6 | C7 | H73C | 179.8° | 180.0° |
H61C | C6 | C5 | H51C | 178.9° | 180.0° |
H61C | C6 | C5 | H52C | 58.7° | 60.0° |
H62C | C6 | C7 | H71C | 59.7° | 59.9° |
H62C | C6 | C7 | H72C | 179.7° | 180.0° |
H62C | C6 | C7 | H73C | 60.3° | 60.0° |
H62C | C6 | C5 | H51C | 61.6° | 60.0° |
H62C | C6 | C5 | H52C | 178.2° | 180.0° |
H71C | C7 | H72C | H73C | 120.0° | 120.0° |
H51C | C5 | C4 | H41C | 160.7° | 180.0° |
H51C | C5 | C4 | H42C | 79.6° | 59.9° |
H52C | C5 | C4 | H41C | 40.5° | 59.9° |
H52C | C5 | C4 | H42C | 160.1° | 180.0° |
H91C | C9 | H92C | H93C | 120.0° | 120.0° |
H13 | C13 | N25 | H25 | 173.5° | 145.1° |
H41C | C4 | N3 | HA | 143.1° | 120.0° |
H42C | C4 | N3 | HA | 23.4° | 120.0° |