2C3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N30 | C29 | sing | 1.47Å | 1.43Å | |
| C29 | C28 | sing | 1.53Å | 1.53Å | |
| C28 | C27 | sing | 1.53Å | 1.54Å | |
| C36 | C37 | doub | 1.38Å | 1.40Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.38Å | Aromatic |
| C37 | C31 | sing | 1.38Å | 1.40Å | Aromatic |
| C35 | C33 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.40Å | Aromatic |
| N3 | C4 | sing | 1.33Å | 1.34Å | Aromatic |
| C31 | C27 | sing | 1.51Å | 1.41Å | |
| C31 | C32 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C27 | N26 | sing | 1.46Å | 1.49Å | |
| C33 | C32 | sing | 1.38Å | 1.40Å | Aromatic |
| C33 | CL3 | sing | 1.74Å | 1.69Å | |
| O5 | C4 | sing | 1.35Å | 1.37Å | |
| O5 | C6 | sing | 1.43Å | 1.42Å | |
| C4 | N7 | doub | 1.32Å | 1.37Å | Aromatic |
| N26 | C24 | sing | 1.35Å | 1.34Å | |
| C1 | C13 | sing | 1.41Å | 1.39Å | |
| C1 | C8 | doub | 1.41Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.39Å | 1.37Å | |
| O15 | C14 | doub | 1.22Å | 1.22Å | |
| N7 | C8 | sing | 1.33Å | 1.36Å | Aromatic |
| C8 | N9 | sing | 1.37Å | 1.36Å | |
| C24 | O25 | doub | 1.22Å | 1.24Å | |
| C24 | C19 | sing | 1.48Å | 1.39Å | |
| C12 | C14 | sing | 1.47Å | 1.42Å | |
| C12 | C10 | sing | 1.47Å | 1.40Å | |
| C14 | N16 | sing | 1.35Å | 1.35Å | |
| C18 | C19 | doub | 1.40Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.41Å | Aromatic |
| N9 | C10 | sing | 1.35Å | 1.44Å | |
| C10 | O11 | doub | 1.22Å | 1.23Å | |
| N16 | C17 | sing | 1.40Å | 1.36Å | |
| C17 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.37Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.37Å | Aromatic |
| C22 | CL2 | sing | 1.74Å | 1.73Å | |
| C6 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.08Å | 1.08Å | |
| C20 | H5 | sing | 1.08Å | 1.08Å | |
| C21 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H7 | sing | 1.09Å | 1.10Å | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| N9 | H9 | sing | 0.97Å | 1.00Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| N16 | H11 | sing | 0.97Å | 1.00Å | |
| C18 | H12 | sing | 1.08Å | 1.08Å | |
| N26 | H13 | sing | 0.97Å | 1.00Å | |
| C27 | H14 | sing | 1.09Å | 1.10Å | |
| C29 | H15 | sing | 1.09Å | 1.10Å | |
| C29 | H16 | sing | 1.09Å | 1.10Å | |
| N30 | H17 | sing | 1.01Å | 1.00Å | |
| N30 | H18 | sing | 1.01Å | 1.00Å | |
| C32 | H20 | sing | 1.08Å | 1.08Å | |
| C35 | H21 | sing | 1.08Å | 1.08Å | |
| C36 | H22 | sing | 1.08Å | 1.08Å | |
| C37 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N30 | C29 | C28 | 104.5° | 109.4° |
| N30 | C29 | H15 | 110.7° | 109.5° |
| N30 | C29 | H16 | 110.7° | 109.4° |
| C29 | N30 | H17 | 109.5° | 111.0° |
| C29 | N30 | H18 | 109.5° | 111.0° |
| C29 | C28 | C27 | 100.4° | 109.4° |
| C29 | C28 | H7 | 111.7° | 109.5° |
| C29 | C28 | H8 | 111.7° | 109.5° |
| C28 | C29 | H15 | 110.7° | 109.5° |
| C28 | C29 | H16 | 110.7° | 109.5° |
| C28 | C27 | C31 | 108.1° | 109.5° |
| C28 | C27 | N26 | 112.2° | 109.5° |
| C27 | C28 | H7 | 111.7° | 109.4° |
| C27 | C28 | H8 | 111.7° | 109.4° |
| C28 | C27 | H14 | 108.6° | 109.5° |
| C37 | C36 | C35 | 118.7° | 120.0° |
| C36 | C37 | C31 | 122.2° | 120.0° |
| C37 | C36 | H22 | 120.6° | 120.0° |
| C36 | C37 | H23 | 118.9° | 120.0° |
| C36 | C35 | C33 | 118.9° | 120.0° |
| C36 | C35 | H21 | 120.6° | 120.0° |
| C35 | C36 | H22 | 120.7° | 120.0° |
| C37 | C31 | C27 | 121.3° | 120.0° |
| C37 | C31 | C32 | 118.7° | 120.0° |
| C31 | C37 | H23 | 118.9° | 120.0° |
| C35 | C33 | C32 | 122.0° | 120.0° |
| C35 | C33 | CL3 | 119.6° | 120.0° |
| C33 | C35 | H21 | 120.5° | 120.0° |
| C2 | N3 | C4 | 120.8° | 121.2° |
| N3 | C2 | C1 | 118.3° | 118.6° |
| N3 | C2 | H10 | 120.8° | 120.7° |
| N3 | C4 | O5 | 112.7° | 118.8° |
| N3 | C4 | N7 | 121.3° | 122.5° |
| C27 | C31 | C32 | 120.0° | 120.0° |
| C31 | C27 | N26 | 108.4° | 109.5° |
| C31 | C27 | H14 | 110.4° | 109.5° |
| C31 | C32 | C33 | 119.4° | 120.0° |
| C31 | C32 | H20 | 120.3° | 120.0° |
| C2 | C1 | C13 | 117.9° | 121.1° |
| C2 | C1 | C8 | 119.1° | 118.6° |
| C1 | C2 | H10 | 120.8° | 120.7° |
| C27 | N26 | C24 | 122.6° | 120.0° |
| C27 | N26 | H13 | 118.7° | 120.0° |
| N26 | C27 | H14 | 109.1° | 109.5° |
| C32 | C33 | CL3 | 118.3° | 120.0° |
| C33 | C32 | H20 | 120.3° | 120.0° |
| C4 | O5 | C6 | 116.3° | 117.0° |
| O5 | C4 | N7 | 126.0° | 118.8° |
| O5 | C6 | H1 | 109.5° | 109.5° |
| O5 | C6 | H2 | 109.4° | 109.5° |
| O5 | C6 | H3 | 109.5° | 109.5° |
| C4 | N7 | C8 | 119.3° | 120.6° |
| N26 | C24 | O25 | 122.8° | 120.0° |
| N26 | C24 | C19 | 117.4° | 120.0° |
| C24 | N26 | H13 | 118.7° | 120.0° |
| C13 | C1 | C8 | 123.0° | 120.3° |
| C1 | C13 | C12 | 121.8° | 118.8° |
| C1 | C13 | H4 | 119.1° | 120.6° |
| C1 | C8 | N7 | 121.1° | 118.6° |
| C1 | C8 | N9 | 116.3° | 120.6° |
| C13 | C12 | C14 | 117.9° | 120.4° |
| C13 | C12 | C10 | 116.2° | 119.2° |
| C12 | C13 | H4 | 119.1° | 120.6° |
| O15 | C14 | C12 | 119.4° | 120.0° |
| O15 | C14 | N16 | 121.6° | 120.0° |
| N7 | C8 | N9 | 122.5° | 120.8° |
| C8 | N9 | C10 | 121.3° | 120.9° |
| C8 | N9 | H9 | 119.3° | 119.5° |
| O25 | C24 | C19 | 119.0° | 120.0° |
| C24 | C19 | C18 | 124.0° | 120.1° |
| C24 | C19 | C20 | 116.8° | 120.1° |
| C14 | C12 | C10 | 125.9° | 120.4° |
| C12 | C14 | N16 | 119.0° | 120.0° |
| C12 | C10 | N9 | 121.4° | 120.3° |
| C12 | C10 | O11 | 119.7° | 119.9° |
| C14 | N16 | C17 | 121.9° | 120.0° |
| C14 | N16 | H11 | 119.0° | 120.0° |
| C19 | C18 | C17 | 120.3° | 119.8° |
| C18 | C19 | C20 | 119.1° | 119.8° |
| C19 | C18 | H12 | 119.8° | 120.1° |
| C18 | C17 | N16 | 128.4° | 120.0° |
| C18 | C17 | C22 | 118.4° | 120.0° |
| C17 | C18 | H12 | 119.9° | 120.1° |
| C19 | C20 | C21 | 120.6° | 120.0° |
| C19 | C20 | H5 | 119.7° | 120.0° |
| N9 | C10 | O11 | 118.8° | 119.9° |
| C10 | N9 | H9 | 119.4° | 119.6° |
| N16 | C17 | C22 | 112.7° | 120.0° |
| C17 | N16 | H11 | 119.1° | 120.0° |
| C17 | C22 | C21 | 122.3° | 120.2° |
| C17 | C22 | CL2 | 118.2° | 119.9° |
| C20 | C21 | C22 | 119.2° | 120.2° |
| C21 | C20 | H5 | 119.7° | 120.0° |
| C20 | C21 | H6 | 120.4° | 119.9° |
| C21 | C22 | CL2 | 119.4° | 119.9° |
| C22 | C21 | H6 | 120.4° | 119.9° |
| H1 | C6 | H2 | 109.5° | 109.4° |
| H1 | C6 | H3 | 109.5° | 109.4° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H7 | C28 | H8 | 109.5° | 109.5° |
| H15 | C29 | H16 | 109.5° | 109.5° |
| H17 | N30 | H18 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N30 | C29 | C28 | H15 | 119.2° | 120.0° |
| N30 | C29 | C28 | H16 | 119.2° | 119.9° |
| N30 | C29 | C28 | C27 | 161.6° | 180.0° |
| N30 | C29 | C28 | H7 | 79.9° | 60.0° |
| N30 | C29 | C28 | H8 | 43.1° | 60.1° |
| N30 | C29 | H15 | H16 | 122.3° | 120.0° |
| C29 | N30 | H17 | H18 | 120.0° | 124.0° |
| C29 | C28 | C27 | H7 | 118.5° | 120.0° |
| C29 | C28 | C27 | H8 | 118.5° | 120.0° |
| C29 | C28 | C27 | C31 | 91.0° | 175.0° |
| C29 | C28 | C27 | N26 | 149.5° | 65.0° |
| C29 | C28 | H7 | H8 | 124.2° | 120.1° |
| C29 | C28 | C27 | H14 | 28.8° | 55.0° |
| C28 | C29 | H15 | H16 | 122.3° | 120.0° |
| C28 | C29 | N30 | H17 | 180.0° | 180.0° |
| C28 | C29 | N30 | H18 | 60.0° | 56.0° |
| C28 | C27 | C31 | C37 | 55.3° | 80.3° |
| C28 | C27 | C31 | N26 | 121.9° | 120.0° |
| C28 | C27 | C31 | H14 | 118.7° | 120.0° |
| C28 | C27 | C31 | C32 | 126.0° | 100.0° |
| C28 | C27 | N26 | H14 | 120.4° | 120.0° |
| C28 | C27 | N26 | C24 | 142.8° | 85.0° |
| C27 | C28 | H7 | H8 | 124.2° | 120.0° |
| C28 | C27 | N26 | H13 | 37.2° | 94.9° |
| C27 | C28 | C29 | H15 | 42.4° | 60.0° |
| C27 | C28 | C29 | H16 | 79.2° | 60.0° |
| C37 | C36 | C35 | H22 | 180.0° | 179.5° |
| C36 | C37 | C31 | H23 | 180.0° | 179.4° |
| C37 | C36 | C35 | C33 | 0.5° | 0.2° |
| C36 | C37 | C31 | C27 | 179.5° | 179.8° |
| C36 | C37 | C31 | C32 | 0.9° | 0.6° |
| C37 | C36 | C35 | H21 | 179.5° | 179.7° |
| C35 | C36 | C37 | C31 | 1.6° | 0.6° |
| C36 | C35 | C33 | H21 | 180.0° | 179.9° |
| C36 | C35 | C33 | C32 | 1.3° | 0.1° |
| C36 | C35 | C33 | CL3 | 179.8° | 180.0° |
| C35 | C36 | C37 | H23 | 178.4° | 180.0° |
| C37 | C31 | C27 | C32 | 178.6° | 179.7° |
| C37 | C31 | C27 | N26 | 66.5° | 39.7° |
| C37 | C31 | C32 | C33 | 0.9° | 0.3° |
| C37 | C31 | C27 | H14 | 174.0° | 159.7° |
| C37 | C31 | C32 | H20 | 179.1° | 179.7° |
| C31 | C37 | C36 | H22 | 178.4° | 180.0° |
| C35 | C33 | C32 | C31 | 2.0° | 0.0° |
| C35 | C33 | C32 | CL3 | 178.5° | 180.0° |
| C35 | C33 | C32 | H20 | 178.0° | 180.0° |
| C33 | C35 | C36 | H22 | 179.5° | 179.7° |
| N3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C2 | N3 | C4 | O5 | 178.5° | 180.0° |
| C2 | N3 | C4 | N7 | 1.3° | 0.0° |
| N3 | C2 | C1 | C13 | 178.6° | 180.0° |
| N3 | C2 | C1 | C8 | 0.5° | 0.0° |
| C4 | N3 | C2 | C1 | 1.7° | 0.0° |
| N3 | C4 | O5 | N7 | 179.7° | 179.9° |
| N3 | C4 | O5 | C6 | 150.4° | 0.1° |
| N3 | C4 | N7 | C8 | 0.4° | 0.0° |
| C4 | N3 | C2 | H10 | 178.3° | 179.9° |
| C31 | C27 | N26 | H14 | 120.2° | 120.0° |
| C27 | C31 | C32 | C33 | 177.8° | 179.9° |
| C31 | C27 | N26 | C24 | 97.8° | 155.0° |
| C31 | C27 | C28 | H7 | 150.5° | 55.0° |
| C31 | C27 | C28 | H8 | 27.5° | 65.0° |
| C31 | C27 | N26 | H13 | 82.1° | 25.1° |
| C27 | C31 | C32 | H20 | 2.2° | 0.1° |
| C27 | C31 | C37 | H23 | 0.5° | 0.3° |
| C32 | C31 | C27 | N26 | 112.1° | 140.0° |
| C31 | C32 | C33 | H20 | 180.0° | 180.0° |
| C31 | C32 | C33 | CL3 | 179.5° | 180.0° |
| C32 | C31 | C27 | H14 | 7.4° | 20.0° |
| C32 | C31 | C37 | H23 | 179.1° | 180.0° |
| C2 | C1 | C13 | C8 | 179.0° | 180.0° |
| C2 | C1 | C13 | C12 | 178.9° | 180.0° |
| C2 | C1 | C8 | N7 | 1.1° | 0.0° |
| C2 | C1 | C8 | N9 | 179.4° | 180.0° |
| C2 | C1 | C13 | H4 | 1.1° | 0.0° |
| C27 | N26 | C24 | H13 | 180.0° | 179.9° |
| C27 | N26 | C24 | O25 | 10.0° | 0.0° |
| C27 | N26 | C24 | C19 | 179.9° | 180.0° |
| N26 | C27 | C28 | H7 | 31.0° | 175.0° |
| N26 | C27 | C28 | H8 | 92.0° | 55.0° |
| C32 | C33 | C35 | H21 | 178.7° | 180.0° |
| CL3 | C33 | C32 | H20 | 0.5° | 0.0° |
| CL3 | C33 | C35 | H21 | 0.3° | 0.1° |
| O5 | C4 | N7 | C8 | 179.9° | 180.0° |
| C4 | O5 | C6 | H1 | 180.0° | 60.0° |
| C4 | O5 | C6 | H2 | 60.0° | 59.9° |
| C4 | O5 | C6 | H3 | 60.0° | 180.0° |
| C6 | O5 | C4 | N7 | 29.9° | 180.0° |
| O5 | C6 | H1 | H2 | 120.0° | 120.0° |
| O5 | C6 | H1 | H3 | 120.0° | 120.0° |
| O5 | C6 | H2 | H3 | 120.0° | 120.1° |
| C4 | N7 | C8 | C1 | 1.6° | 0.0° |
| C4 | N7 | C8 | N9 | 179.7° | 180.0° |
| N26 | C24 | O25 | C19 | 169.8° | 180.0° |
| N26 | C24 | C19 | C18 | 19.5° | 180.0° |
| N26 | C24 | C19 | C20 | 163.9° | 0.0° |
| C24 | N26 | C27 | H14 | 22.4° | 35.0° |
| C1 | C13 | C12 | H4 | 180.0° | 180.0° |
| C13 | C1 | C8 | N7 | 179.9° | 180.0° |
| C13 | C1 | C8 | N9 | 1.6° | 0.0° |
| C1 | C13 | C12 | C14 | 179.1° | 180.0° |
| C1 | C13 | C12 | C10 | 1.0° | 0.0° |
| C13 | C1 | C2 | H10 | 1.4° | 0.1° |
| C8 | C1 | C13 | C12 | 2.1° | 0.0° |
| C1 | C8 | N7 | N9 | 178.1° | 180.0° |
| C1 | C8 | N9 | C10 | 0.2° | 0.0° |
| C8 | C1 | C13 | H4 | 177.9° | 180.0° |
| C1 | C8 | N9 | H9 | 179.8° | 180.0° |
| C8 | C1 | C2 | H10 | 179.5° | 180.0° |
| C13 | C12 | C14 | O15 | 2.9° | 6.1° |
| C13 | C12 | C14 | C10 | 178.0° | 179.9° |
| C13 | C12 | C14 | N16 | 173.5° | 173.9° |
| C13 | C12 | C10 | N9 | 0.4° | 0.1° |
| C13 | C12 | C10 | O11 | 179.1° | 180.0° |
| O15 | C14 | C12 | N16 | 176.4° | 179.9° |
| O15 | C14 | C12 | C10 | 179.1° | 173.9° |
| O15 | C14 | N16 | C17 | 5.4° | 4.6° |
| O15 | C14 | N16 | H11 | 174.6° | 175.3° |
| N7 | C8 | N9 | C10 | 178.4° | 180.0° |
| N7 | C8 | N9 | H9 | 1.6° | 0.0° |
| C8 | N9 | C10 | C12 | 0.8° | 0.1° |
| C8 | N9 | C10 | H9 | 180.0° | 179.9° |
| C8 | N9 | C10 | O11 | 179.5° | 180.0° |
| O25 | C24 | C19 | C18 | 170.1° | 0.0° |
| O25 | C24 | C19 | C20 | 6.4° | 180.0° |
| O25 | C24 | N26 | H13 | 170.0° | 179.9° |
| C24 | C19 | C18 | C20 | 176.5° | 180.0° |
| C24 | C19 | C18 | C17 | 178.8° | 180.0° |
| C24 | C19 | C20 | C21 | 179.2° | 179.7° |
| C24 | C19 | C20 | H5 | 0.8° | 0.3° |
| C24 | C19 | C18 | H12 | 1.2° | 0.0° |
| C19 | C24 | N26 | H13 | 0.1° | 0.1° |
| C14 | C12 | C10 | N9 | 177.6° | 180.0° |
| C14 | C12 | C10 | O11 | 1.1° | 0.1° |
| C12 | C14 | N16 | C17 | 171.0° | 175.3° |
| C14 | C12 | C13 | H4 | 0.9° | 0.0° |
| C12 | C14 | N16 | H11 | 9.0° | 4.7° |
| C10 | C12 | C14 | N16 | 4.5° | 6.0° |
| C12 | C10 | N9 | O11 | 178.7° | 179.9° |
| C10 | C12 | C13 | H4 | 179.0° | 179.9° |
| C12 | C10 | N9 | H9 | 179.2° | 180.0° |
| C14 | N16 | C17 | C18 | 4.0° | 28.6° |
| C14 | N16 | C17 | H11 | 180.0° | 179.9° |
| C14 | N16 | C17 | C22 | 175.6° | 151.1° |
| C19 | C18 | C17 | H12 | 180.0° | 180.0° |
| C19 | C18 | C17 | N16 | 172.4° | 179.7° |
| C19 | C18 | C17 | C22 | 1.1° | 0.0° |
| C18 | C19 | C20 | C21 | 4.1° | 0.3° |
| C18 | C19 | C20 | H5 | 176.0° | 179.7° |
| C17 | C18 | C19 | C20 | 2.3° | 0.0° |
| C18 | C17 | N16 | C22 | 171.7° | 179.7° |
| C18 | C17 | C22 | C21 | 3.0° | 0.3° |
| C18 | C17 | C22 | CL2 | 177.6° | 179.7° |
| C18 | C17 | N16 | H11 | 176.0° | 151.3° |
| C19 | C20 | C21 | H5 | 180.0° | 179.5° |
| C19 | C20 | C21 | C22 | 2.3° | 0.5° |
| C19 | C20 | C21 | H6 | 177.7° | 179.5° |
| C20 | C19 | C18 | H12 | 177.7° | 180.0° |
| O11 | C10 | N9 | H9 | 0.5° | 0.1° |
| N16 | C17 | C22 | C21 | 175.6° | 180.0° |
| N16 | C17 | C22 | CL2 | 5.0° | 0.0° |
| N16 | C17 | C18 | H12 | 7.6° | 0.3° |
| C17 | C22 | C21 | C20 | 1.3° | 0.5° |
| C17 | C22 | C21 | CL2 | 179.4° | 180.0° |
| C17 | C22 | C21 | H6 | 178.7° | 179.5° |
| C22 | C17 | N16 | H11 | 4.4° | 29.0° |
| C22 | C17 | C18 | H12 | 178.9° | 180.0° |
| C20 | C21 | C22 | H6 | 180.0° | 180.0° |
| C20 | C21 | C22 | CL2 | 179.3° | 179.5° |
| C22 | C21 | C20 | H5 | 177.7° | 180.0° |
| CL2 | C22 | C21 | H6 | 0.7° | 0.5° |
| H1 | C6 | H2 | H3 | 120.0° | 119.9° |
| H5 | C20 | C21 | H6 | 2.2° | 0.0° |
| H7 | C28 | C27 | H14 | 89.7° | 65.0° |
| H7 | C28 | C29 | H15 | 160.9° | 180.0° |
| H7 | C28 | C29 | H16 | 39.3° | 59.9° |
| H8 | C28 | C27 | H14 | 147.3° | 175.0° |
| H8 | C28 | C29 | H15 | 76.1° | 60.0° |
| H8 | C28 | C29 | H16 | 162.3° | NaN° |
| H13 | N26 | C27 | H14 | 157.6° | 145.1° |
| H15 | C29 | N30 | H17 | 60.7° | 60.0° |
| H15 | C29 | N30 | H18 | 59.2° | 176.0° |
| H16 | C29 | N30 | H17 | 60.8° | 60.0° |
| H16 | C29 | N30 | H18 | 179.2° | 64.0° |
| H21 | C35 | C36 | H22 | 0.5° | 0.2° |
| H22 | C36 | C37 | H23 | 1.6° | 0.5° |
