2BV
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C1 | C2 | sing | 1.53Å | 1.53Å | |
N | C9 | sing | 1.47Å | 1.47Å | |
N | C2 | sing | 1.47Å | 1.47Å | |
O3 | C10 | sing | 1.43Å | 1.45Å | |
C9 | C10 | sing | 1.53Å | 1.53Å | |
C2 | C3 | sing | 1.51Å | 1.48Å | |
C10 | C11 | sing | 1.53Å | 1.53Å | |
O1 | P | doub | 1.48Å | 1.47Å | |
C11 | P | sing | 1.82Å | 1.82Å | |
C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
C3 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
P | O2 | sing | 1.61Å | 1.59Å | |
P | C12 | sing | 1.82Å | 1.82Å | |
C8 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
C5 | CL2 | sing | 1.74Å | 1.78Å | |
C5 | C6 | doub | 1.38Å | 1.49Å | Aromatic |
C12 | C13 | sing | 1.53Å | 1.54Å | |
C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
C6 | CL1 | sing | 1.74Å | 1.80Å | |
C13 | C14 | sing | 1.53Å | 1.53Å | |
C13 | C18 | sing | 1.53Å | 1.54Å | |
C14 | C15 | sing | 1.53Å | 1.53Å | |
C18 | C17 | sing | 1.53Å | 1.54Å | |
C15 | C16 | sing | 1.53Å | 1.54Å | |
C17 | C16 | sing | 1.53Å | 1.54Å | |
O2 | H1 | sing | 0.97Å | 0.95Å | |
C12 | H2 | sing | 1.09Å | 1.10Å | |
C12 | H3 | sing | 1.09Å | 1.10Å | |
C13 | H4 | sing | 1.09Å | 1.10Å | |
C18 | H5 | sing | 1.09Å | 1.10Å | |
C18 | H6 | sing | 1.09Å | 1.10Å | |
C17 | H7 | sing | 1.09Å | 1.10Å | |
C17 | H8 | sing | 1.09Å | 1.10Å | |
C16 | H9 | sing | 1.09Å | 1.10Å | |
C15 | H10 | sing | 1.09Å | 1.10Å | |
C14 | H11 | sing | 1.09Å | 1.10Å | |
C14 | H12 | sing | 1.09Å | 1.10Å | |
C11 | H13 | sing | 1.09Å | 1.10Å | |
C11 | H14 | sing | 1.09Å | 1.10Å | |
C10 | H15 | sing | 1.09Å | 1.10Å | |
O3 | H16 | sing | 0.97Å | 0.95Å | |
C9 | H17 | sing | 1.09Å | 1.10Å | |
C9 | H18 | sing | 1.09Å | 1.10Å | |
N | H19 | sing | 1.01Å | 1.00Å | |
C2 | H21 | sing | 1.09Å | 1.10Å | |
C1 | H22 | sing | 1.09Å | 1.10Å | |
C1 | H23 | sing | 1.09Å | 1.10Å | |
C1 | H24 | sing | 1.09Å | 1.10Å | |
C8 | H25 | sing | 1.08Å | 1.08Å | |
C7 | H26 | sing | 1.08Å | 1.08Å | |
C4 | H27 | sing | 1.08Å | 1.08Å | |
C16 | H28 | sing | 1.09Å | 1.10Å | |
C15 | H29 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C1 | C2 | N | 113.9° | 109.5° |
C1 | C2 | C3 | 111.3° | 109.5° |
C1 | C2 | H21 | 104.9° | 109.4° |
C2 | C1 | H22 | 109.5° | 109.5° |
C2 | C1 | H23 | 109.4° | 109.5° |
C2 | C1 | H24 | 109.5° | 109.5° |
C9 | N | C2 | 123.5° | 111.0° |
N | C9 | C10 | 111.7° | 109.5° |
N | C9 | H17 | 108.9° | 109.5° |
N | C9 | H18 | 108.9° | 109.5° |
C9 | N | H19 | 105.9° | 111.0° |
N | C2 | C3 | 114.7° | 109.5° |
C2 | N | H19 | 105.9° | 111.0° |
N | C2 | H21 | 105.5° | 109.5° |
O3 | C10 | C9 | 107.6° | 109.5° |
O3 | C10 | C11 | 112.5° | 109.5° |
O3 | C10 | H15 | 110.0° | 109.5° |
C10 | O3 | H16 | 109.5° | 114.0° |
C9 | C10 | C11 | 108.9° | 109.4° |
C9 | C10 | H15 | 108.9° | 109.4° |
C10 | C9 | H17 | 108.9° | 109.4° |
C10 | C9 | H18 | 108.9° | 109.5° |
C2 | C3 | C4 | 121.2° | 120.0° |
C2 | C3 | C8 | 117.3° | 120.0° |
C3 | C2 | H21 | 105.4° | 109.4° |
C10 | C11 | P | 112.2° | 109.4° |
C10 | C11 | H13 | 108.8° | 109.5° |
C10 | C11 | H14 | 108.8° | 109.5° |
C11 | C10 | H15 | 109.0° | 109.5° |
O1 | P | C11 | 109.0° | 109.5° |
O1 | P | O2 | 106.5° | 109.5° |
O1 | P | C12 | 111.6° | 109.5° |
C11 | P | O2 | 107.9° | 109.4° |
C11 | P | C12 | 110.2° | 109.5° |
P | C11 | H13 | 108.8° | 109.5° |
P | C11 | H14 | 108.8° | 109.4° |
C4 | C3 | C8 | 121.4° | 120.0° |
C3 | C4 | C5 | 118.2° | 120.0° |
C3 | C4 | H27 | 120.9° | 120.0° |
C3 | C8 | C7 | 121.6° | 120.1° |
C3 | C8 | H25 | 119.2° | 120.0° |
C4 | C5 | CL2 | 121.8° | 120.0° |
C4 | C5 | C6 | 120.8° | 119.9° |
C5 | C4 | H27 | 120.9° | 120.0° |
O2 | P | C12 | 111.5° | 109.5° |
P | O2 | H1 | 109.5° | 114.0° |
P | C12 | C13 | 113.3° | 109.5° |
P | C12 | H2 | 108.5° | 109.5° |
P | C12 | H3 | 108.5° | 109.5° |
C8 | C7 | C6 | 119.3° | 120.0° |
C7 | C8 | H25 | 119.2° | 120.0° |
C8 | C7 | H26 | 120.4° | 120.0° |
CL2 | C5 | C6 | 117.3° | 120.1° |
C5 | C6 | C7 | 118.7° | 120.0° |
C5 | C6 | CL1 | 118.0° | 120.0° |
C12 | C13 | C14 | 109.8° | 109.5° |
C12 | C13 | C18 | 112.9° | 109.5° |
C13 | C12 | H2 | 108.5° | 109.5° |
C13 | C12 | H3 | 108.5° | 109.5° |
C12 | C13 | H4 | 106.8° | 109.5° |
C7 | C6 | CL1 | 123.4° | 120.0° |
C6 | C7 | H26 | 120.4° | 120.0° |
C14 | C13 | C18 | 113.2° | 109.5° |
C13 | C14 | C15 | 114.7° | 109.4° |
C14 | C13 | H4 | 106.9° | 109.5° |
C13 | C14 | H11 | 108.1° | 109.5° |
C13 | C14 | H12 | 108.1° | 109.5° |
C13 | C18 | C17 | 117.4° | 109.5° |
C18 | C13 | H4 | 106.9° | 109.4° |
C13 | C18 | H5 | 107.5° | 109.4° |
C13 | C18 | H6 | 107.5° | 109.4° |
C14 | C15 | C16 | 115.1° | 109.4° |
C14 | C15 | H10 | 108.0° | 109.4° |
C15 | C14 | H11 | 108.1° | 109.5° |
C15 | C14 | H12 | 108.1° | 109.5° |
C14 | C15 | H29 | 108.1° | 109.4° |
C18 | C17 | C16 | 115.5° | 109.5° |
C17 | C18 | H5 | 107.4° | 109.5° |
C17 | C18 | H6 | 107.4° | 109.5° |
C18 | C17 | H7 | 108.0° | 109.5° |
C18 | C17 | H8 | 107.9° | 109.4° |
C15 | C16 | C17 | 115.3° | 109.5° |
C15 | C16 | H9 | 108.0° | 109.4° |
C16 | C15 | H10 | 108.1° | 109.5° |
C15 | C16 | H28 | 108.0° | 109.5° |
C16 | C15 | H29 | 108.1° | 109.5° |
C16 | C17 | H7 | 107.9° | 109.5° |
C16 | C17 | H8 | 108.0° | 109.5° |
C17 | C16 | H9 | 108.0° | 109.4° |
C17 | C16 | H28 | 108.0° | 109.5° |
H2 | C12 | H3 | 109.5° | 109.4° |
H5 | C18 | H6 | 109.5° | 109.5° |
H7 | C17 | H8 | 109.5° | 109.5° |
H9 | C16 | H28 | 109.5° | 109.4° |
H10 | C15 | H29 | 109.5° | 109.5° |
H11 | C14 | H12 | 109.5° | 109.5° |
H13 | C11 | H14 | 109.5° | 109.5° |
H17 | C9 | H18 | 109.5° | 109.5° |
H22 | C1 | H23 | 109.5° | 109.4° |
H22 | C1 | H24 | 109.4° | 109.5° |
H23 | C1 | H24 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C1 | C2 | N | C9 | 178.1° | 85.0° |
C1 | C2 | N | C3 | 129.9° | 120.0° |
C1 | C2 | N | H21 | 114.6° | 120.0° |
C1 | C2 | C3 | H21 | 113.2° | 119.9° |
C1 | C2 | C3 | C4 | 87.1° | 100.0° |
C1 | C2 | C3 | C8 | 92.3° | 80.3° |
C1 | C2 | N | H19 | 56.2° | 39.0° |
C2 | C1 | H22 | H23 | 120.0° | 120.0° |
C2 | C1 | H22 | H24 | 120.0° | 120.0° |
C2 | C1 | H23 | H24 | 120.0° | 120.0° |
C9 | N | C2 | H19 | 121.9° | 124.0° |
N | C9 | C10 | O3 | 56.7° | 60.0° |
N | C9 | C10 | H17 | 120.3° | 120.0° |
N | C9 | C10 | H18 | 120.3° | 120.0° |
C9 | N | C2 | C3 | 52.0° | 155.0° |
N | C9 | C10 | C11 | 178.8° | 180.0° |
N | C9 | C10 | H15 | 62.5° | 60.0° |
N | C9 | H17 | H18 | 119.0° | 120.0° |
C9 | N | C2 | H21 | 63.6° | 35.0° |
C2 | N | C9 | C10 | 46.9° | 180.0° |
N | C2 | C3 | H21 | 115.6° | 120.0° |
N | C2 | C3 | C4 | 44.1° | 140.0° |
N | C2 | C3 | C8 | 136.5° | 39.7° |
C2 | N | C9 | H17 | 73.4° | 60.0° |
C2 | N | C9 | H18 | 167.2° | 60.0° |
N | C2 | C1 | H22 | 180.0° | 180.0° |
N | C2 | C1 | H23 | 60.0° | 60.0° |
N | C2 | C1 | H24 | 60.0° | 60.0° |
O3 | C10 | C9 | C11 | 122.1° | 120.0° |
O3 | C10 | C9 | H15 | 119.2° | 120.0° |
O3 | C10 | C11 | H15 | 122.3° | 120.0° |
O3 | C10 | C11 | P | 61.5° | 65.0° |
O3 | C10 | C11 | H13 | 178.1° | 54.9° |
O3 | C10 | C11 | H14 | 58.9° | 175.0° |
O3 | C10 | C9 | H17 | 177.0° | 60.0° |
O3 | C10 | C9 | H18 | 63.6° | 180.0° |
C9 | C10 | C11 | H15 | 118.6° | 120.0° |
C9 | C10 | C11 | P | 179.4° | 175.0° |
C9 | C10 | C11 | H13 | 59.0° | 65.0° |
C9 | C10 | C11 | H14 | 60.2° | 55.0° |
C9 | C10 | O3 | H16 | 154.8° | 60.0° |
C10 | C9 | H17 | H18 | 119.0° | 120.0° |
C10 | C9 | N | H19 | 75.0° | 56.1° |
C2 | C3 | C4 | C8 | 179.4° | 179.7° |
C2 | C3 | C4 | C5 | 179.6° | 179.8° |
C2 | C3 | C8 | C7 | 179.1° | 180.0° |
C3 | C2 | N | H19 | 173.9° | 81.0° |
C3 | C2 | C1 | H22 | 48.4° | 60.0° |
C3 | C2 | C1 | H23 | 168.4° | 180.0° |
C3 | C2 | C1 | H24 | 71.6° | 60.0° |
C2 | C3 | C8 | H25 | 0.9° | 0.0° |
C2 | C3 | C4 | H27 | 0.4° | 0.0° |
C10 | C11 | P | O1 | 53.1° | 55.0° |
C10 | C11 | P | H13 | 120.4° | 120.0° |
C10 | C11 | P | H14 | 120.4° | 120.0° |
C10 | C11 | P | O2 | 168.4° | 65.0° |
C10 | C11 | P | C12 | 69.6° | 175.0° |
C10 | C11 | H13 | H14 | 118.7° | 120.1° |
C11 | C10 | O3 | H16 | 34.9° | 59.9° |
C11 | C10 | C9 | H17 | 60.9° | 60.0° |
C11 | C10 | C9 | H18 | 58.4° | 60.0° |
O1 | P | C11 | O2 | 115.3° | 120.0° |
O1 | P | C11 | C12 | 122.8° | 120.0° |
O1 | P | O2 | C12 | 121.9° | 120.0° |
O1 | P | C12 | C13 | 171.1° | 55.0° |
O1 | P | O2 | H1 | 0.0° | 180.0° |
O1 | P | C12 | H2 | 68.4° | 65.0° |
O1 | P | C12 | H3 | 50.5° | 175.0° |
O1 | P | C11 | H13 | 173.5° | 175.0° |
O1 | P | C11 | H14 | 67.3° | 65.0° |
C11 | P | O2 | C12 | 121.2° | 120.0° |
C11 | P | C12 | C13 | 49.8° | 175.0° |
C11 | P | O2 | H1 | 117.0° | 60.0° |
C11 | P | C12 | H2 | 170.4° | 55.0° |
C11 | P | C12 | H3 | 70.8° | 65.0° |
P | C11 | H13 | H14 | 118.8° | 120.0° |
P | C11 | C10 | H15 | 60.7° | 55.0° |
C3 | C4 | C5 | H27 | 180.0° | 179.8° |
C4 | C3 | C8 | C7 | 1.5° | 0.2° |
C3 | C4 | C5 | CL2 | 178.9° | 179.8° |
C3 | C4 | C5 | C6 | 0.0° | 0.5° |
C4 | C3 | C2 | H21 | 159.7° | 20.0° |
C4 | C3 | C8 | H25 | 178.5° | 179.7° |
C8 | C3 | C4 | C5 | 0.2° | 0.5° |
C3 | C8 | C7 | H25 | 180.0° | 180.0° |
C3 | C8 | C7 | C6 | 2.5° | 0.0° |
C8 | C3 | C2 | H21 | 20.9° | 159.8° |
C3 | C8 | C7 | H26 | 177.5° | 179.9° |
C8 | C3 | C4 | H27 | 179.8° | 179.7° |
C4 | C5 | CL2 | C6 | 178.9° | 179.7° |
C4 | C5 | C6 | C7 | 1.1° | 0.2° |
C4 | C5 | C6 | CL1 | 179.8° | 179.7° |
O2 | P | C12 | C13 | 70.0° | 65.0° |
O2 | P | C12 | H2 | 50.6° | 174.9° |
O2 | P | C12 | H3 | 169.4° | 55.0° |
O2 | P | C11 | H13 | 71.2° | 55.0° |
O2 | P | C11 | H14 | 48.0° | 175.0° |
P | C12 | C13 | H2 | 120.6° | 120.0° |
P | C12 | C13 | H3 | 120.6° | 120.0° |
P | C12 | C13 | C14 | 133.9° | 165.0° |
P | C12 | C13 | C18 | 98.8° | 75.0° |
C12 | P | O2 | H1 | 121.9° | 60.0° |
P | C12 | H2 | H3 | 118.2° | 120.0° |
P | C12 | C13 | H4 | 18.4° | 45.0° |
C12 | P | C11 | H13 | 50.7° | 65.0° |
C12 | P | C11 | H14 | 169.9° | 55.0° |
C8 | C7 | C6 | C5 | 2.3° | 0.0° |
C8 | C7 | C6 | H26 | 180.0° | 179.9° |
C8 | C7 | C6 | CL1 | 178.6° | 180.0° |
CL2 | C5 | C6 | C7 | 177.9° | 179.9° |
CL2 | C5 | C6 | CL1 | 1.3° | 0.0° |
CL2 | C5 | C4 | H27 | 1.1° | 0.0° |
C5 | C6 | C7 | CL1 | 179.1° | 180.0° |
C5 | C6 | C7 | H26 | 177.7° | 179.9° |
C6 | C5 | C4 | H27 | 180.0° | 179.7° |
C12 | C13 | C14 | C18 | 127.1° | 120.0° |
C12 | C13 | C14 | H4 | 115.4° | 120.0° |
C12 | C13 | C18 | H4 | 117.1° | 120.0° |
C12 | C13 | C14 | C15 | 171.1° | 180.0° |
C12 | C13 | C18 | C17 | 125.7° | 180.0° |
C13 | C12 | H2 | H3 | 118.3° | 120.0° |
C12 | C13 | C18 | H5 | 113.2° | 60.0° |
C12 | C13 | C18 | H6 | 4.5° | 60.0° |
C12 | C13 | C14 | H11 | 50.4° | 60.0° |
C12 | C13 | C14 | H12 | 68.1° | 60.0° |
C6 | C7 | C8 | H25 | 177.5° | 180.0° |
CL1 | C6 | C7 | H26 | 1.3° | 0.1° |
C14 | C13 | C18 | H4 | 117.5° | 120.0° |
C13 | C14 | C15 | H11 | 120.8° | 120.0° |
C13 | C14 | C15 | H12 | 120.8° | 120.0° |
C14 | C13 | C18 | C17 | 0.2° | 60.0° |
C13 | C14 | C15 | C16 | 49.3° | 60.0° |
C14 | C13 | C12 | H2 | 105.5° | 75.0° |
C14 | C13 | C12 | H3 | 13.3° | 45.0° |
C14 | C13 | C18 | H5 | 121.4° | 180.0° |
C14 | C13 | C18 | H6 | 120.9° | 60.0° |
C13 | C14 | C15 | H10 | 170.2° | 60.0° |
C13 | C14 | H11 | H12 | 117.6° | 120.0° |
C13 | C14 | C15 | H29 | 71.5° | 180.0° |
C18 | C13 | C14 | C15 | 44.0° | 60.0° |
C13 | C18 | C17 | H5 | 121.1° | 120.0° |
C13 | C18 | C17 | H6 | 121.1° | 120.0° |
C13 | C18 | C17 | C16 | 39.0° | 60.0° |
C18 | C13 | C12 | H2 | 21.8° | 45.0° |
C18 | C13 | C12 | H3 | 140.6° | 165.0° |
C13 | C18 | H5 | H6 | 116.4° | 119.9° |
C13 | C18 | C17 | H7 | 159.9° | 60.0° |
C13 | C18 | C17 | H8 | 81.9° | 180.0° |
C18 | C13 | C14 | H11 | 76.8° | 60.0° |
C18 | C13 | C14 | H12 | 164.8° | 180.0° |
C14 | C15 | C16 | H10 | 120.8° | 120.0° |
C14 | C15 | C16 | H29 | 120.8° | 119.9° |
C14 | C15 | C16 | C17 | 9.0° | 60.0° |
C15 | C14 | C13 | H4 | 73.4° | 60.0° |
C14 | C15 | C16 | H9 | 111.9° | 180.0° |
C14 | C15 | H10 | H29 | 117.4° | 119.9° |
C15 | C14 | H11 | H12 | 117.6° | 120.0° |
C14 | C15 | C16 | H28 | 129.9° | 60.0° |
C18 | C17 | C16 | C15 | 33.9° | 60.1° |
C18 | C17 | C16 | H7 | 120.9° | 120.0° |
C18 | C17 | C16 | H8 | 120.9° | 119.9° |
C17 | C18 | C13 | H4 | 117.3° | 60.0° |
C17 | C18 | H5 | H6 | 116.4° | 120.1° |
C18 | C17 | H7 | H8 | 117.2° | 120.0° |
C18 | C17 | C16 | H9 | 154.8° | 180.0° |
C18 | C17 | C16 | H28 | 86.9° | 60.0° |
C15 | C16 | C17 | H9 | 120.9° | 120.0° |
C15 | C16 | C17 | H28 | 120.8° | 120.1° |
C15 | C16 | C17 | H7 | 154.8° | 60.0° |
C15 | C16 | C17 | H8 | 87.0° | 180.0° |
C15 | C16 | H9 | H28 | 117.3° | 120.0° |
C16 | C15 | H10 | H29 | 117.4° | 120.1° |
C16 | C15 | C14 | H11 | 71.4° | 60.0° |
C16 | C15 | C14 | H12 | 170.1° | 180.0° |
C16 | C17 | C18 | H5 | 82.1° | 179.9° |
C16 | C17 | C18 | H6 | 160.2° | 60.0° |
C16 | C17 | H7 | H8 | 117.3° | 120.0° |
C17 | C16 | H9 | H28 | 117.3° | 120.0° |
C17 | C16 | C15 | H10 | 129.8° | 59.9° |
C17 | C16 | C15 | H29 | 111.8° | 180.0° |
H2 | C12 | C13 | H4 | 138.9° | 165.0° |
H3 | C12 | C13 | H4 | 102.2° | 75.0° |
H4 | C13 | C18 | H5 | 3.9° | 60.0° |
H4 | C13 | C18 | H6 | 121.6° | 180.0° |
H4 | C13 | C14 | H11 | 165.8° | 180.0° |
H4 | C13 | C14 | H12 | 47.3° | 60.0° |
H5 | C18 | C17 | H7 | 38.8° | 59.9° |
H5 | C18 | C17 | H8 | 157.0° | 60.1° |
H6 | C18 | C17 | H7 | 79.0° | 180.0° |
H6 | C18 | C17 | H8 | 39.3° | 60.0° |
H7 | C17 | C16 | H9 | 84.3° | 60.0° |
H7 | C17 | C16 | H28 | 34.0° | 180.0° |
H8 | C17 | C16 | H9 | 33.9° | 60.0° |
H8 | C17 | C16 | H28 | 152.2° | 59.9° |
H9 | C16 | C15 | H10 | 9.0° | 60.0° |
H9 | C16 | C15 | H29 | 127.3° | 60.0° |
H10 | C15 | C14 | H11 | 49.4° | 180.0° |
H10 | C15 | C14 | H12 | 69.1° | 59.9° |
H10 | C15 | C16 | H28 | 109.3° | 180.0° |
H11 | C14 | C15 | H29 | 167.7° | 60.0° |
H12 | C14 | C15 | H29 | 49.3° | 60.0° |
H13 | C11 | C10 | H15 | 59.7° | 175.0° |
H14 | C11 | C10 | H15 | 178.8° | 64.9° |
H15 | C10 | O3 | H16 | 86.7° | 180.0° |
H15 | C10 | C9 | H17 | 57.8° | 180.0° |
H15 | C10 | C9 | H18 | 177.1° | 60.0° |
H17 | C9 | N | H19 | 164.6° | 176.0° |
H18 | C9 | N | H19 | 45.3° | 64.0° |
H19 | N | C2 | H21 | 58.4° | 159.0° |
H21 | C2 | C1 | H22 | 65.1° | 59.9° |
H21 | C2 | C1 | H23 | 54.9° | 60.0° |
H21 | C2 | C1 | H24 | 174.9° | 179.9° |
H22 | C1 | H23 | H24 | 120.0° | 120.0° |
H25 | C8 | C7 | H26 | 2.5° | 0.1° |
H28 | C16 | C15 | H29 | 9.0° | 59.9° |