5OA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C22 | C3 | sing | 1.53Å | 1.56Å | |
| C3 | C2 | sing | 1.53Å | 1.56Å | |
| C3 | N4 | sing | 1.47Å | 1.49Å | |
| C2 | N1 | sing | 1.47Å | 1.49Å | |
| N4 | C5 | sing | 1.47Å | 1.49Å | |
| N1 | C6 | sing | 1.47Å | 1.48Å | |
| N1 | C16 | sing | 1.38Å | 1.37Å | |
| N15 | C16 | doub | 1.33Å | 1.36Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.34Å | Aromatic |
| C6 | C5 | sing | 1.53Å | 1.55Å | |
| C5 | C23 | sing | 1.53Å | 1.55Å | |
| C16 | N17 | sing | 1.33Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N17 | C18 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.41Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | sing | 1.41Å | 1.42Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.49Å | |
| C10 | C9 | sing | 1.38Å | 1.41Å | Aromatic |
| C18 | N19 | sing | 1.38Å | 1.35Å | |
| C12 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | CL2 | sing | 1.74Å | 1.75Å | |
| C8 | CL1 | sing | 1.74Å | 1.74Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C14 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C22 | H7 | sing | 1.09Å | 1.10Å | |
| C22 | H8 | sing | 1.09Å | 1.10Å | |
| C23 | H9 | sing | 1.09Å | 1.10Å | |
| C23 | H10 | sing | 1.09Å | 1.10Å | |
| C23 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 1.01Å | 1.00Å | |
| C5 | H14 | sing | 1.09Å | 1.10Å | |
| C6 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| C10 | H18 | sing | 1.08Å | 1.08Å | |
| N19 | H19 | sing | 0.97Å | 1.00Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | C3 | C2 | 110.8° | 109.5° |
| C22 | C3 | N4 | 110.5° | 109.5° |
| C22 | C3 | H3 | 107.6° | 109.5° |
| C3 | C22 | H6 | 109.5° | 109.5° |
| C3 | C22 | H7 | 109.5° | 109.5° |
| C3 | C22 | H8 | 109.5° | 109.5° |
| C2 | C3 | N4 | 111.7° | 109.4° |
| C3 | C2 | N1 | 114.5° | 109.3° |
| C3 | C2 | H1 | 108.2° | 109.5° |
| C3 | C2 | H2 | 108.2° | 109.5° |
| C2 | C3 | H3 | 107.6° | 109.4° |
| C3 | N4 | C5 | 115.9° | 110.9° |
| N4 | C3 | H3 | 108.5° | 109.5° |
| C3 | N4 | H12 | 107.9° | 111.0° |
| C2 | N1 | C6 | 119.8° | 110.9° |
| C2 | N1 | C16 | 119.6° | 111.0° |
| N1 | C2 | H1 | 108.2° | 109.5° |
| N1 | C2 | H2 | 108.2° | 109.5° |
| N4 | C5 | C6 | 108.6° | 109.4° |
| N4 | C5 | C23 | 110.9° | 109.5° |
| C5 | N4 | H12 | 107.8° | 111.0° |
| N4 | C5 | H14 | 110.0° | 109.4° |
| C6 | N1 | C16 | 120.6° | 111.0° |
| N1 | C6 | C5 | 110.2° | 109.4° |
| N1 | C6 | H15 | 109.3° | 109.5° |
| N1 | C6 | H16 | 109.3° | 109.5° |
| N1 | C16 | N15 | 120.6° | 119.1° |
| N1 | C16 | N17 | 121.7° | 119.0° |
| C16 | N15 | C14 | 123.2° | 121.1° |
| N15 | C16 | N17 | 117.7° | 121.9° |
| N15 | C14 | C13 | 119.7° | 119.1° |
| N15 | C14 | H5 | 120.2° | 120.4° |
| C6 | C5 | C23 | 109.0° | 109.5° |
| C6 | C5 | H14 | 109.1° | 109.5° |
| C5 | C6 | H15 | 109.3° | 109.5° |
| C5 | C6 | H16 | 109.3° | 109.5° |
| C5 | C23 | H9 | 109.5° | 109.5° |
| C5 | C23 | H10 | 109.5° | 109.5° |
| C5 | C23 | H11 | 109.4° | 109.5° |
| C23 | C5 | H14 | 109.2° | 109.5° |
| C16 | N17 | C18 | 122.5° | 120.7° |
| C14 | C13 | C18 | 117.4° | 118.2° |
| C14 | C13 | C12 | 116.9° | 120.8° |
| C13 | C14 | H5 | 120.2° | 120.5° |
| N17 | C18 | C13 | 119.4° | 119.0° |
| N17 | C18 | N19 | 116.6° | 120.5° |
| C10 | C11 | C12 | 120.3° | 120.0° |
| C11 | C10 | C9 | 119.9° | 120.1° |
| C10 | C11 | H4 | 119.9° | 120.0° |
| C11 | C10 | H18 | 120.1° | 120.0° |
| C11 | C12 | C13 | 121.4° | 120.1° |
| C11 | C12 | C7 | 119.4° | 119.7° |
| C12 | C11 | H4 | 119.8° | 120.1° |
| C18 | C13 | C12 | 125.6° | 121.0° |
| C13 | C18 | N19 | 124.0° | 120.5° |
| C13 | C12 | C7 | 118.8° | 120.1° |
| C10 | C9 | C8 | 119.2° | 120.2° |
| C10 | C9 | H17 | 120.4° | 119.9° |
| C9 | C10 | H18 | 120.0° | 119.9° |
| C18 | N19 | H19 | 109.5° | 120.0° |
| C18 | N19 | H20 | 109.4° | 120.0° |
| C12 | C7 | C8 | 120.4° | 119.8° |
| C12 | C7 | CL2 | 119.8° | 120.0° |
| C9 | C8 | C7 | 120.6° | 120.1° |
| C9 | C8 | CL1 | 120.8° | 119.9° |
| C8 | C9 | H17 | 120.4° | 119.9° |
| C8 | C7 | CL2 | 119.8° | 120.1° |
| C7 | C8 | CL1 | 118.5° | 119.9° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H6 | C22 | H7 | 109.4° | 109.4° |
| H6 | C22 | H8 | 109.5° | 109.5° |
| H7 | C22 | H8 | 109.5° | 109.4° |
| H9 | C23 | H10 | 109.4° | 109.5° |
| H9 | C23 | H11 | 109.5° | 109.5° |
| H10 | C23 | H11 | 109.5° | 109.5° |
| H15 | C6 | H16 | 109.4° | 109.5° |
| H19 | N19 | H20 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C22 | C3 | C2 | N4 | 123.6° | 120.0° |
| C22 | C3 | C2 | H3 | 117.4° | 120.0° |
| C22 | C3 | N4 | H3 | 117.8° | 120.1° |
| C22 | C3 | C2 | N1 | 158.6° | 178.4° |
| C22 | C3 | N4 | C5 | 174.0° | 179.3° |
| C22 | C3 | C2 | H1 | 80.7° | 61.7° |
| C22 | C3 | C2 | H2 | 37.9° | 58.4° |
| C3 | C22 | H6 | H7 | 120.0° | 120.0° |
| C3 | C22 | H6 | H8 | 120.0° | 120.1° |
| C3 | C22 | H7 | H8 | 120.0° | 120.0° |
| C22 | C3 | N4 | H12 | 53.1° | 55.4° |
| C2 | C3 | N4 | H3 | 118.4° | 119.9° |
| C3 | C2 | N1 | H1 | 120.7° | 120.0° |
| C3 | C2 | N1 | H2 | 120.7° | 119.9° |
| C2 | C3 | N4 | C5 | 50.1° | 59.3° |
| C3 | C2 | N1 | C6 | 35.9° | 59.3° |
| C3 | C2 | N1 | C16 | 146.3° | 176.8° |
| C3 | C2 | H1 | H2 | 117.7° | 120.0° |
| C2 | C3 | C22 | H6 | 180.0° | 60.0° |
| C2 | C3 | C22 | H7 | 60.0° | 180.0° |
| C2 | C3 | C22 | H8 | 60.0° | 60.0° |
| C2 | C3 | N4 | H12 | 70.8° | 64.6° |
| N4 | C3 | C2 | N1 | 34.9° | 58.4° |
| C3 | N4 | C5 | H12 | 121.0° | 123.8° |
| C3 | N4 | C5 | C6 | 60.7° | 59.3° |
| C3 | N4 | C5 | C23 | 179.6° | 179.3° |
| N4 | C3 | C2 | H1 | 155.7° | 178.3° |
| N4 | C3 | C2 | H2 | 85.8° | 61.6° |
| N4 | C3 | C22 | H6 | 55.7° | 179.9° |
| N4 | C3 | C22 | H7 | 64.3° | 60.1° |
| N4 | C3 | C22 | H8 | 175.7° | 59.9° |
| C3 | N4 | C5 | H14 | 58.6° | 60.7° |
| C2 | N1 | C6 | C16 | 177.7° | 123.9° |
| C2 | N1 | C16 | N15 | 1.1° | 0.6° |
| C2 | N1 | C6 | C5 | 45.9° | 59.3° |
| C2 | N1 | C16 | N17 | 179.8° | 180.0° |
| N1 | C2 | H1 | H2 | 117.7° | 120.1° |
| N1 | C2 | C3 | H3 | 84.0° | 61.6° |
| C2 | N1 | C6 | H15 | 166.0° | 179.3° |
| C2 | N1 | C6 | H16 | 74.3° | 60.6° |
| N4 | C5 | C6 | N1 | 54.9° | 58.4° |
| N4 | C5 | C6 | C23 | 120.9° | 119.9° |
| N4 | C5 | C6 | H14 | 119.9° | 119.9° |
| N4 | C5 | C23 | H14 | 121.4° | 120.0° |
| C5 | N4 | C3 | H3 | 68.3° | 60.6° |
| N4 | C5 | C23 | H9 | 180.0° | 60.0° |
| N4 | C5 | C23 | H10 | 60.0° | 180.0° |
| N4 | C5 | C23 | H11 | 60.0° | 60.0° |
| N4 | C5 | C6 | H15 | 175.0° | 178.4° |
| N4 | C5 | C6 | H16 | 65.2° | 61.6° |
| C6 | N1 | C16 | N15 | 178.8° | 123.3° |
| N1 | C6 | C5 | H15 | 120.1° | 120.0° |
| N1 | C6 | C5 | H16 | 120.1° | 120.0° |
| N1 | C6 | C5 | C23 | 175.9° | 178.3° |
| C6 | N1 | C16 | N17 | 2.0° | 56.1° |
| C6 | N1 | C2 | H1 | 156.7° | 179.3° |
| C6 | N1 | C2 | H2 | 84.8° | 60.6° |
| N1 | C6 | C5 | H14 | 65.0° | 61.5° |
| N1 | C6 | H15 | H16 | 119.7° | 120.0° |
| N1 | C16 | N15 | N17 | 179.2° | 179.4° |
| N1 | C16 | N15 | C14 | 177.4° | 179.7° |
| C16 | N1 | C6 | C5 | 136.4° | 176.8° |
| N1 | C16 | N17 | C18 | 178.9° | 180.0° |
| C16 | N1 | C2 | H1 | 25.6° | 56.8° |
| C16 | N1 | C2 | H2 | 93.0° | 63.3° |
| C16 | N1 | C6 | H15 | 16.3° | 56.8° |
| C16 | N1 | C6 | H16 | 103.4° | 63.2° |
| C16 | N15 | C14 | C13 | 1.6° | 0.0° |
| N15 | C16 | N17 | C18 | 0.3° | 0.6° |
| C16 | N15 | C14 | H5 | 178.4° | 180.0° |
| C14 | N15 | C16 | N17 | 1.8° | 0.3° |
| N15 | C14 | C13 | H5 | 180.0° | 179.9° |
| N15 | C14 | C13 | C18 | 0.1° | 0.1° |
| N15 | C14 | C13 | C12 | 177.8° | 179.7° |
| C6 | C5 | C23 | H14 | 119.1° | 120.1° |
| C6 | C5 | C23 | H9 | 60.5° | 179.9° |
| C6 | C5 | C23 | H10 | 59.5° | 60.1° |
| C6 | C5 | C23 | H11 | 179.5° | 59.9° |
| C6 | C5 | N4 | H12 | 60.2° | 64.5° |
| C5 | C6 | H15 | H16 | 119.7° | 120.0° |
| C5 | C23 | H9 | H10 | 120.0° | 120.0° |
| C5 | C23 | H9 | H11 | 120.0° | 120.0° |
| C5 | C23 | H10 | H11 | 120.0° | 120.0° |
| C23 | C5 | N4 | H12 | 59.5° | 55.4° |
| C23 | C5 | C6 | H15 | 64.0° | 61.7° |
| C23 | C5 | C6 | H16 | 55.7° | 58.4° |
| C16 | N17 | C18 | C13 | 1.3° | 0.6° |
| C16 | N17 | C18 | N19 | 179.2° | 179.5° |
| C14 | C13 | C18 | N17 | 1.4° | 0.3° |
| C14 | C13 | C12 | C11 | 59.5° | 65.4° |
| C14 | C13 | C18 | C12 | 177.5° | 179.6° |
| C14 | C13 | C18 | N19 | 179.1° | 179.7° |
| C14 | C13 | C12 | C7 | 112.6° | 114.7° |
| N17 | C18 | C13 | N19 | 179.5° | 180.0° |
| N17 | C18 | C13 | C12 | 178.9° | 180.0° |
| N17 | C18 | N19 | H19 | 0.0° | 180.0° |
| N17 | C18 | N19 | H20 | 120.0° | 0.0° |
| C10 | C11 | C12 | H4 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 176.7° | 180.0° |
| C11 | C10 | C9 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C7 | 4.7° | 0.0° |
| C11 | C10 | C9 | C8 | 1.9° | 0.0° |
| C11 | C10 | C9 | H17 | 178.1° | 180.0° |
| C11 | C12 | C13 | C18 | 117.9° | 115.0° |
| C11 | C12 | C13 | C7 | 172.1° | 179.9° |
| C12 | C11 | C10 | C9 | 3.3° | 0.0° |
| C11 | C12 | C7 | C8 | 4.7° | 0.0° |
| C11 | C12 | C7 | CL2 | 173.9° | 180.0° |
| C12 | C11 | C10 | H18 | 176.7° | 180.0° |
| C18 | C13 | C12 | C7 | 69.9° | 64.9° |
| C18 | C13 | C14 | H5 | 180.0° | 180.0° |
| C13 | C18 | N19 | H19 | 179.5° | 0.0° |
| C13 | C18 | N19 | H20 | 59.5° | 180.0° |
| C12 | C13 | C18 | N19 | 1.6° | 0.1° |
| C13 | C12 | C7 | C8 | 176.9° | 179.9° |
| C13 | C12 | C7 | CL2 | 1.6° | 0.0° |
| C13 | C12 | C11 | H4 | 3.3° | 0.3° |
| C12 | C13 | C14 | H5 | 2.3° | 0.4° |
| C10 | C9 | C8 | H17 | 180.0° | 180.0° |
| C10 | C9 | C8 | C7 | 2.0° | 0.0° |
| C10 | C9 | C8 | CL1 | 179.0° | 180.0° |
| C9 | C10 | C11 | H4 | 176.7° | 179.7° |
| C18 | N19 | H19 | H20 | 120.0° | 180.0° |
| C12 | C7 | C8 | C9 | 3.4° | 0.0° |
| C12 | C7 | C8 | CL2 | 178.6° | 180.0° |
| C12 | C7 | C8 | CL1 | 179.6° | 180.0° |
| C7 | C12 | C11 | H4 | 175.3° | 179.8° |
| C9 | C8 | C7 | CL1 | 177.1° | 180.0° |
| C9 | C8 | C7 | CL2 | 175.2° | 180.0° |
| C8 | C9 | C10 | H18 | 178.1° | 180.0° |
| C7 | C8 | C9 | H17 | 178.0° | 180.0° |
| CL2 | C7 | C8 | CL1 | 1.9° | 0.0° |
| CL1 | C8 | C9 | H17 | 1.1° | 0.0° |
| H1 | C2 | C3 | H3 | 36.8° | 58.4° |
| H2 | C2 | C3 | H3 | 155.3° | 178.5° |
| H3 | C3 | C22 | H6 | 62.6° | 60.0° |
| H3 | C3 | C22 | H7 | 177.4° | 60.0° |
| H3 | C3 | C22 | H8 | 57.4° | 180.0° |
| H3 | C3 | N4 | H12 | 170.8° | 175.5° |
| H4 | C11 | C10 | H18 | 3.3° | 0.2° |
| H6 | C22 | H7 | H8 | 120.0° | 120.0° |
| H9 | C23 | H10 | H11 | 120.0° | 120.0° |
| H9 | C23 | C5 | H14 | 58.6° | 60.0° |
| H10 | C23 | C5 | H14 | 178.6° | 60.0° |
| H11 | C23 | C5 | H14 | 61.4° | 180.0° |
| H12 | N4 | C5 | H14 | 179.6° | 175.5° |
| H14 | C5 | C6 | H15 | 55.2° | 58.5° |
| H14 | C5 | C6 | H16 | 174.9° | 178.5° |
| H17 | C9 | C10 | H18 | 1.9° | 0.0° |
