GN2
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
O31 | C30 | sing | 1.43Å | 1.43Å | |
O31 | C32 | sing | 1.43Å | 1.43Å | |
C30 | C29 | sing | 1.53Å | 1.52Å | |
C29 | N7 | sing | 1.47Å | 1.46Å | |
C32 | C33 | sing | 1.53Å | 1.52Å | |
N7 | C33 | sing | 1.47Å | 1.46Å | |
N7 | C2 | sing | 1.40Å | 1.41Å | |
C2 | C1 | doub | 1.39Å | 1.38Å | Aromatic |
C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
C1 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
C5 | C8 | sing | 1.51Å | 1.51Å | |
N14 | C8 | sing | 1.46Å | 1.44Å | |
N14 | C15 | sing | 1.35Å | 1.38Å | |
C8 | C18 | sing | 1.53Å | 1.52Å | |
C8 | C9 | sing | 1.51Å | 1.49Å | |
O20 | C15 | doub | 1.22Å | 1.22Å | |
C15 | C16 | sing | 1.47Å | 1.48Å | |
C18 | C17 | sing | 1.51Å | 1.49Å | |
C9 | C10 | doub | 1.33Å | 1.38Å | Aromatic |
C9 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
C10 | S11 | sing | 1.76Å | 1.72Å | Aromatic |
C16 | C17 | doub | 1.35Å | 1.33Å | |
C16 | S21 | sing | 1.76Å | 1.72Å | |
C17 | O19 | sing | 1.35Å | 1.25Å | |
C13 | C12 | doub | 1.33Å | 1.37Å | Aromatic |
S11 | C12 | sing | 1.76Å | 1.71Å | Aromatic |
S21 | C22 | sing | 1.76Å | 1.77Å | |
C23 | C22 | doub | 1.39Å | 1.38Å | Aromatic |
C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
C22 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
C27 | CL | sing | 1.74Å | 1.73Å | |
C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
C4 | H1 | sing | 1.08Å | 1.08Å | |
C6 | H2 | sing | 1.08Å | 1.08Å | |
C10 | H3 | sing | 1.08Å | 1.08Å | |
C12 | H4 | sing | 1.08Å | 1.08Å | |
C13 | H5 | sing | 1.08Å | 1.08Å | |
C3 | H6 | sing | 1.08Å | 1.08Å | |
C1 | H7 | sing | 1.08Å | 1.08Å | |
N14 | H8 | sing | 0.97Å | 1.00Å | |
C18 | H10 | sing | 1.09Å | 1.10Å | |
C18 | H11 | sing | 1.09Å | 1.10Å | |
C23 | H12 | sing | 1.08Å | 1.08Å | |
C24 | H13 | sing | 1.08Å | 1.08Å | |
C25 | H14 | sing | 1.08Å | 1.08Å | |
C26 | H15 | sing | 1.08Å | 1.08Å | |
C29 | H16 | sing | 1.09Å | 1.10Å | |
C29 | H17 | sing | 1.09Å | 1.10Å | |
C30 | H18 | sing | 1.09Å | 1.10Å | |
C30 | H19 | sing | 1.09Å | 1.10Å | |
C32 | H20 | sing | 1.09Å | 1.10Å | |
C32 | H21 | sing | 1.09Å | 1.10Å | |
C33 | H22 | sing | 1.09Å | 1.10Å | |
C33 | H23 | sing | 1.09Å | 1.10Å | |
O19 | H9 | sing | 0.97Å | 0.95Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C30 | O31 | C32 | 110.2° | 113.8° |
O31 | C30 | C29 | 108.1° | 109.3° |
O31 | C30 | H18 | 109.8° | 109.6° |
O31 | C30 | H19 | 109.8° | 109.6° |
O31 | C32 | C33 | 109.8° | 109.3° |
O31 | C32 | H20 | 109.4° | 109.5° |
O31 | C32 | H21 | 109.4° | 109.6° |
C30 | C29 | N7 | 109.0° | 109.3° |
C30 | C29 | H16 | 109.6° | 109.5° |
C30 | C29 | H17 | 109.6° | 109.5° |
C29 | C30 | H18 | 109.8° | 109.5° |
C29 | C30 | H19 | 109.8° | 109.5° |
C29 | N7 | C33 | 119.9° | 110.8° |
C29 | N7 | C2 | 119.8° | 111.0° |
N7 | C29 | H16 | 109.6° | 109.5° |
N7 | C29 | H17 | 109.6° | 109.5° |
C32 | C33 | N7 | 110.5° | 109.3° |
C33 | C32 | H20 | 109.4° | 109.5° |
C33 | C32 | H21 | 109.4° | 109.5° |
C32 | C33 | H22 | 109.2° | 109.5° |
C32 | C33 | H23 | 109.2° | 109.5° |
C33 | N7 | C2 | 120.4° | 111.0° |
N7 | C33 | H22 | 109.2° | 109.5° |
N7 | C33 | H23 | 109.2° | 109.5° |
N7 | C2 | C1 | 121.0° | 120.1° |
N7 | C2 | C3 | 121.1° | 120.1° |
C1 | C2 | C3 | 117.9° | 119.9° |
C2 | C1 | C6 | 121.0° | 119.9° |
C2 | C1 | H7 | 119.5° | 120.1° |
C2 | C3 | C4 | 121.1° | 119.9° |
C2 | C3 | H6 | 119.5° | 120.1° |
C1 | C6 | C5 | 121.2° | 120.1° |
C1 | C6 | H2 | 119.4° | 120.0° |
C6 | C1 | H7 | 119.5° | 120.0° |
C3 | C4 | C5 | 121.2° | 120.0° |
C3 | C4 | H1 | 119.4° | 119.9° |
C4 | C3 | H6 | 119.5° | 120.0° |
C6 | C5 | C4 | 117.6° | 120.2° |
C6 | C5 | C8 | 119.6° | 119.9° |
C5 | C6 | H2 | 119.4° | 119.9° |
C4 | C5 | C8 | 122.7° | 119.9° |
C5 | C4 | H1 | 119.4° | 120.0° |
C5 | C8 | N14 | 110.3° | 109.3° |
C5 | C8 | C18 | 109.9° | 109.3° |
C5 | C8 | C9 | 109.5° | 109.3° |
C8 | N14 | C15 | 123.3° | 120.5° |
N14 | C8 | C18 | 108.1° | 110.3° |
N14 | C8 | C9 | 106.4° | 109.2° |
C8 | N14 | H8 | 118.3° | 119.8° |
N14 | C15 | O20 | 123.6° | 120.1° |
N14 | C15 | C16 | 116.0° | 119.8° |
C15 | N14 | H8 | 118.4° | 119.8° |
C18 | C8 | C9 | 112.6° | 109.4° |
C8 | C18 | C17 | 111.6° | 110.1° |
C8 | C18 | H10 | 109.0° | 109.4° |
C8 | C18 | H11 | 108.9° | 109.4° |
C8 | C9 | C10 | 124.5° | 122.5° |
C8 | C9 | C13 | 126.2° | 122.6° |
O20 | C15 | C16 | 120.4° | 120.1° |
C15 | C16 | C17 | 119.7° | 119.5° |
C15 | C16 | S21 | 118.4° | 120.2° |
C18 | C17 | C16 | 120.1° | 120.0° |
C18 | C17 | O19 | 109.5° | 120.0° |
C17 | C18 | H10 | 108.9° | 109.3° |
C17 | C18 | H11 | 109.0° | 109.3° |
C10 | C9 | C13 | 109.3° | 114.9° |
C9 | C10 | S11 | 113.8° | 109.6° |
C9 | C10 | H3 | 123.1° | 125.2° |
C9 | C13 | C12 | 114.5° | 114.9° |
C9 | C13 | H5 | 122.8° | 122.5° |
C10 | S11 | C12 | 91.2° | 91.0° |
S11 | C10 | H3 | 123.1° | 125.2° |
C17 | C16 | S21 | 121.8° | 120.3° |
C16 | C17 | O19 | 130.4° | 120.0° |
C16 | S21 | C22 | 104.7° | 103.0° |
C17 | O19 | H9 | 109.5° | 114.0° |
C13 | C12 | S11 | 111.1° | 109.6° |
C13 | C12 | H4 | 124.4° | 125.2° |
C12 | C13 | H5 | 122.7° | 122.6° |
S11 | C12 | H4 | 124.4° | 125.3° |
S21 | C22 | C23 | 121.4° | 120.1° |
S21 | C22 | C27 | 119.4° | 120.1° |
C22 | C23 | C24 | 120.4° | 119.9° |
C23 | C22 | C27 | 119.2° | 119.9° |
C22 | C23 | H12 | 119.8° | 120.0° |
C23 | C24 | C25 | 120.2° | 120.2° |
C24 | C23 | H12 | 119.8° | 120.1° |
C23 | C24 | H13 | 119.9° | 119.9° |
C22 | C27 | CL | 121.3° | 120.1° |
C22 | C27 | C26 | 120.4° | 119.9° |
C24 | C25 | C26 | 119.9° | 120.2° |
C25 | C24 | H13 | 119.9° | 119.9° |
C24 | C25 | H14 | 120.1° | 119.9° |
CL | C27 | C26 | 118.3° | 120.0° |
C27 | C26 | C25 | 119.9° | 120.1° |
C27 | C26 | H15 | 120.0° | 120.0° |
C26 | C25 | H14 | 120.1° | 119.9° |
C25 | C26 | H15 | 120.0° | 119.9° |
H10 | C18 | H11 | 109.5° | 109.2° |
H16 | C29 | H17 | 109.5° | 109.5° |
H18 | C30 | H19 | 109.5° | 109.5° |
H20 | C32 | H21 | 109.4° | 109.5° |
H22 | C33 | H23 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
O31 | C30 | C29 | H18 | 119.8° | 120.0° |
O31 | C30 | C29 | H19 | 119.8° | 120.0° |
O31 | C30 | C29 | N7 | 54.7° | 56.8° |
C30 | O31 | C32 | C33 | 65.8° | 58.6° |
O31 | C30 | C29 | H16 | 65.2° | 176.8° |
O31 | C30 | C29 | H17 | 174.7° | 63.1° |
O31 | C30 | H18 | H19 | 120.6° | 120.2° |
C30 | O31 | C32 | H20 | 54.3° | 61.3° |
C30 | O31 | C32 | H21 | 174.2° | 178.6° |
C32 | O31 | C30 | C29 | 69.5° | 58.7° |
O31 | C32 | C33 | H20 | 120.1° | 119.9° |
O31 | C32 | C33 | H21 | 120.1° | 120.0° |
O31 | C32 | C33 | N7 | 47.8° | 56.8° |
C32 | O31 | C30 | H18 | 170.7° | 61.2° |
C32 | O31 | C30 | H19 | 50.3° | 178.6° |
O31 | C32 | H20 | H21 | 119.9° | 120.2° |
O31 | C32 | C33 | H22 | 167.9° | 63.1° |
O31 | C32 | C33 | H23 | 72.4° | 176.8° |
C30 | C29 | N7 | H16 | 119.9° | 120.0° |
C30 | C29 | N7 | H17 | 120.0° | 120.0° |
C30 | C29 | N7 | C33 | 42.8° | 58.6° |
C30 | C29 | N7 | C2 | 137.8° | 177.6° |
C30 | C29 | H16 | H17 | 120.2° | 120.1° |
C29 | C30 | H18 | H19 | 120.6° | 120.0° |
C29 | N7 | C33 | C32 | 39.4° | 58.6° |
C29 | N7 | C33 | C2 | 179.3° | 123.8° |
C29 | N7 | C2 | C1 | 41.8° | 56.3° |
C29 | N7 | C2 | C3 | 138.0° | 124.5° |
N7 | C29 | H16 | H17 | 120.2° | 120.1° |
N7 | C29 | C30 | H18 | 174.5° | 63.1° |
N7 | C29 | C30 | H19 | 65.1° | 176.8° |
C29 | N7 | C33 | H22 | 159.6° | 61.3° |
C29 | N7 | C33 | H23 | 80.8° | 178.6° |
C32 | C33 | N7 | H22 | 120.2° | 119.9° |
C32 | C33 | N7 | H23 | 120.2° | 120.0° |
C32 | C33 | N7 | C2 | 141.3° | 177.6° |
C33 | C32 | H20 | H21 | 119.8° | 120.1° |
C32 | C33 | H22 | H23 | 119.5° | 120.1° |
C33 | N7 | C2 | C1 | 138.9° | 180.0° |
C33 | N7 | C2 | C3 | 41.3° | 0.8° |
C33 | N7 | C29 | H16 | 77.1° | 178.6° |
C33 | N7 | C29 | H17 | 162.8° | 61.4° |
N7 | C33 | C32 | H20 | 72.3° | 63.1° |
N7 | C33 | C32 | H21 | 167.8° | 176.8° |
N7 | C33 | H22 | H23 | 119.5° | 120.1° |
N7 | C2 | C1 | C3 | 179.8° | 179.2° |
N7 | C2 | C1 | C6 | 179.8° | 179.9° |
N7 | C2 | C3 | C4 | 179.7° | 179.7° |
N7 | C2 | C3 | H6 | 0.3° | 0.2° |
N7 | C2 | C1 | H7 | 0.2° | 0.5° |
C2 | N7 | C29 | H16 | 102.2° | 57.7° |
C2 | N7 | C29 | H17 | 17.9° | 62.4° |
C2 | N7 | C33 | H22 | 21.1° | 62.5° |
C2 | N7 | C33 | H23 | 98.6° | 57.6° |
C2 | C1 | C6 | H7 | 180.0° | 179.5° |
C1 | C2 | C3 | C4 | 0.5° | 0.5° |
C2 | C1 | C6 | C5 | 0.7° | 0.6° |
C2 | C1 | C6 | H2 | 179.3° | 179.5° |
C1 | C2 | C3 | H6 | 179.4° | 179.4° |
C3 | C2 | C1 | C6 | 0.0° | 0.8° |
C2 | C3 | C4 | H6 | 180.0° | 180.0° |
C2 | C3 | C4 | C5 | 0.3° | 0.0° |
C2 | C3 | C4 | H1 | 179.6° | 179.7° |
C3 | C2 | C1 | H7 | 180.0° | 179.7° |
C1 | C6 | C5 | H2 | 180.0° | 179.9° |
C1 | C6 | C5 | C4 | 0.9° | 0.0° |
C1 | C6 | C5 | C8 | 179.9° | 180.0° |
C3 | C4 | C5 | C6 | 0.4° | 0.3° |
C3 | C4 | C5 | H1 | 180.0° | 179.7° |
C3 | C4 | C5 | C8 | 179.6° | 179.7° |
C6 | C5 | C4 | C8 | 179.2° | 180.0° |
C6 | C5 | C8 | N14 | 75.1° | 150.9° |
C6 | C5 | C8 | C18 | 44.0° | 30.0° |
C6 | C5 | C8 | C9 | 168.2° | 89.7° |
C6 | C5 | C4 | H1 | 179.6° | 180.0° |
C5 | C6 | C1 | H7 | 179.3° | 179.9° |
C4 | C5 | C8 | N14 | 104.1° | 29.1° |
C4 | C5 | C8 | C18 | 136.8° | 150.0° |
C4 | C5 | C8 | C9 | 12.6° | 90.3° |
C4 | C5 | C6 | H2 | 179.1° | 179.9° |
C5 | C4 | C3 | H6 | 179.6° | 180.0° |
C5 | C8 | N14 | C18 | 120.2° | 120.3° |
C5 | C8 | N14 | C9 | 118.6° | 119.5° |
C5 | C8 | N14 | C15 | 158.2° | 81.7° |
C5 | C8 | C18 | C9 | 122.3° | 119.7° |
C5 | C8 | C18 | C17 | 171.4° | 70.2° |
C5 | C8 | C9 | C10 | 90.7° | 90.0° |
C5 | C8 | C9 | C13 | 91.0° | 89.7° |
C8 | C5 | C4 | H1 | 0.5° | 0.0° |
C8 | C5 | C6 | H2 | 0.1° | 0.1° |
C5 | C8 | N14 | H8 | 21.8° | 98.4° |
C5 | C8 | C18 | H10 | 51.1° | 49.9° |
C5 | C8 | C18 | H11 | 68.2° | 169.6° |
C8 | N14 | C15 | H8 | 180.0° | 179.9° |
N14 | C8 | C18 | C9 | 117.2° | 120.1° |
C8 | N14 | C15 | O20 | 178.8° | 173.7° |
C8 | N14 | C15 | C16 | 3.3° | 6.4° |
N14 | C8 | C18 | C17 | 51.0° | 50.0° |
N14 | C8 | C9 | C10 | 28.5° | 150.5° |
N14 | C8 | C9 | C13 | 149.9° | 29.8° |
N14 | C8 | C18 | H10 | 69.3° | 170.2° |
N14 | C8 | C18 | H11 | 171.3° | 70.2° |
C15 | N14 | C8 | C18 | 38.0° | 38.6° |
C15 | N14 | C8 | C9 | 83.2° | 158.8° |
N14 | C15 | O20 | C16 | 177.8° | 179.9° |
N14 | C15 | C16 | C17 | 19.7° | 13.9° |
N14 | C15 | C16 | S21 | 164.3° | 166.2° |
C8 | C18 | C17 | H10 | 120.3° | 120.2° |
C8 | C18 | C17 | H11 | 120.3° | 120.2° |
C18 | C8 | C9 | C10 | 146.8° | 29.7° |
C18 | C8 | C9 | C13 | 31.6° | 150.6° |
C8 | C18 | C17 | C16 | 33.3° | 33.9° |
C8 | C18 | C17 | O19 | 144.8° | 146.1° |
C18 | C8 | N14 | H8 | 142.0° | 141.3° |
C8 | C18 | H10 | H11 | 119.1° | 119.7° |
C9 | C8 | C18 | C17 | 66.2° | 170.1° |
C8 | C9 | C10 | C13 | 178.6° | 179.7° |
C8 | C9 | C10 | S11 | 179.1° | 180.0° |
C8 | C9 | C13 | C12 | 178.9° | 180.0° |
C8 | C9 | C10 | H3 | 0.8° | 0.1° |
C8 | C9 | C13 | H5 | 1.2° | 0.0° |
C9 | C8 | N14 | H8 | 96.8° | 21.1° |
C9 | C8 | C18 | H10 | 173.5° | 69.7° |
C9 | C8 | C18 | H11 | 54.1° | 49.9° |
O20 | C15 | C16 | C17 | 158.2° | 166.0° |
O20 | C15 | C16 | S21 | 17.8° | 13.9° |
O20 | C15 | N14 | H8 | 1.2° | 6.3° |
C15 | C16 | C17 | C18 | 3.1° | 1.9° |
C15 | C16 | C17 | S21 | 175.8° | 180.0° |
C15 | C16 | C17 | O19 | 179.3° | 178.1° |
C15 | C16 | S21 | C22 | 91.4° | 66.1° |
C16 | C15 | N14 | H8 | 176.7° | 173.6° |
C18 | C17 | C16 | O19 | 177.6° | 180.0° |
C18 | C17 | C16 | S21 | 178.9° | 178.0° |
C17 | C18 | H10 | H11 | 119.1° | 119.6° |
C18 | C17 | O19 | H9 | 180.0° | 174.9° |
C9 | C10 | S11 | H3 | 180.0° | 180.0° |
C10 | C9 | C13 | C12 | 0.3° | 0.3° |
C9 | C10 | S11 | C12 | 0.5° | 0.1° |
C10 | C9 | C13 | H5 | 179.7° | 179.7° |
C13 | C9 | C10 | S11 | 0.6° | 0.2° |
C9 | C13 | C12 | H5 | 180.0° | 179.9° |
C9 | C13 | C12 | S11 | 0.1° | 0.1° |
C13 | C9 | C10 | H3 | 179.4° | 179.8° |
C9 | C13 | C12 | H4 | 179.9° | 179.9° |
C10 | S11 | C12 | C13 | 0.3° | 0.0° |
C10 | S11 | C12 | H4 | 179.7° | 179.8° |
C17 | C16 | S21 | C22 | 92.8° | 114.0° |
C16 | C17 | C18 | H10 | 87.0° | 154.1° |
C16 | C17 | C18 | H11 | 153.6° | 86.3° |
C16 | C17 | O19 | H9 | 2.2° | 5.1° |
S21 | C16 | C17 | O19 | 3.5° | 2.0° |
C16 | S21 | C22 | C23 | 16.6° | 5.9° |
C16 | S21 | C22 | C27 | 163.7° | 174.3° |
O19 | C17 | C18 | H10 | 94.9° | 25.9° |
O19 | C17 | C18 | H11 | 24.5° | 93.7° |
C13 | C12 | S11 | H4 | 180.0° | 179.8° |
C12 | S11 | C10 | H3 | 179.5° | 179.9° |
S11 | C12 | C13 | H5 | 179.9° | 179.8° |
S21 | C22 | C23 | C27 | 179.6° | 179.7° |
S21 | C22 | C23 | C24 | 180.0° | 180.0° |
S21 | C22 | C27 | CL | 0.8° | 0.0° |
S21 | C22 | C27 | C26 | 180.0° | 179.8° |
S21 | C22 | C23 | H12 | 0.0° | 0.1° |
C22 | C23 | C24 | H12 | 180.0° | 179.9° |
C22 | C23 | C24 | C25 | 0.2° | 0.1° |
C23 | C22 | C27 | CL | 179.6° | 179.7° |
C23 | C22 | C27 | C26 | 0.4° | 0.5° |
C22 | C23 | C24 | H13 | 179.8° | 180.0° |
C24 | C23 | C22 | C27 | 0.4° | 0.3° |
C23 | C24 | C25 | H13 | 180.0° | 179.9° |
C23 | C24 | C25 | C26 | 0.1° | 0.1° |
C23 | C24 | C25 | H14 | 179.9° | 180.0° |
C22 | C27 | CL | C26 | 179.3° | 179.8° |
C22 | C27 | C26 | C25 | 0.1° | 0.5° |
C27 | C22 | C23 | H12 | 179.6° | 179.8° |
C22 | C27 | C26 | H15 | 179.8° | 179.8° |
C24 | C25 | C26 | C27 | 0.1° | 0.3° |
C24 | C25 | C26 | H14 | 180.0° | 179.8° |
C25 | C24 | C23 | H12 | 179.8° | 180.0° |
C24 | C25 | C26 | H15 | 180.0° | 179.9° |
CL | C27 | C26 | C25 | 179.4° | 179.7° |
CL | C27 | C26 | H15 | 0.6° | 0.1° |
C27 | C26 | C25 | H15 | 180.0° | 179.7° |
C27 | C26 | C25 | H14 | 179.9° | 179.8° |
C26 | C25 | C24 | H13 | 179.9° | 180.0° |
H1 | C4 | C3 | H6 | 0.4° | 0.3° |
H2 | C6 | C1 | H7 | 0.7° | 0.0° |
H4 | C12 | C13 | H5 | 0.1° | 0.0° |
H12 | C23 | C24 | H13 | 0.2° | 0.1° |
H13 | C24 | C25 | H14 | 0.1° | 0.1° |
H14 | C25 | C26 | H15 | 0.1° | 0.1° |
H16 | C29 | C30 | H18 | 54.6° | 56.8° |
H16 | C29 | C30 | H19 | 175.0° | 63.2° |
H17 | C29 | C30 | H18 | 65.5° | 176.9° |
H17 | C29 | C30 | H19 | 54.9° | 56.9° |
H20 | C32 | C33 | H22 | 47.9° | 176.9° |
H20 | C32 | C33 | H23 | 167.6° | 56.9° |
H21 | C32 | C33 | H22 | 72.0° | 56.9° |
H21 | C32 | C33 | H23 | 47.7° | 63.2° |