1BB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N9 | C8 | trip | 1.13Å | 1.18Å | |
| CL1 | C1 | sing | 1.74Å | 1.76Å | |
| C8 | C13 | sing | 1.43Å | 1.29Å | |
| C11 | C13 | doub | 1.38Å | 1.40Å | |
| C11 | N8 | sing | 1.35Å | 1.36Å | |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.43Å | Aromatic |
| C13 | C19 | sing | 1.47Å | 1.50Å | |
| N8 | C7 | sing | 1.35Å | 1.39Å | |
| C5 | C4 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | O25 | doub | 1.22Å | 1.22Å | |
| C19 | N24 | sing | 1.35Å | 1.36Å | |
| C4 | C3 | sing | 1.40Å | 1.37Å | Aromatic |
| C4 | C12 | sing | 1.48Å | 1.49Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C7 | N24 | doub | 1.30Å | 1.34Å | |
| C7 | C14 | sing | 1.51Å | 1.48Å | |
| N13 | C12 | sing | 1.38Å | 1.32Å | |
| N13 | C14 | sing | 1.47Å | 1.45Å | |
| C12 | N11 | doub | 1.30Å | 1.30Å | |
| C14 | C15 | sing | 1.53Å | 1.57Å | |
| C9 | C10 | sing | 1.53Å | 1.54Å | |
| C15 | C26 | sing | 1.51Å | 1.55Å | |
| N11 | C10 | sing | 1.46Å | 1.47Å | |
| C10 | C28 | sing | 1.53Å | 1.55Å | |
| C10 | C27 | sing | 1.53Å | 1.56Å | |
| C33 | C26 | doub | 1.38Å | 1.42Å | Aromatic |
| C33 | C32 | sing | 1.38Å | 1.42Å | Aromatic |
| C26 | C29 | sing | 1.38Å | 1.40Å | Aromatic |
| C32 | C31 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.43Å | Aromatic |
| C31 | C30 | sing | 1.38Å | 1.43Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C9 | H4 | sing | 1.09Å | 1.10Å | |
| C9 | H5 | sing | 1.09Å | 1.10Å | |
| N13 | H6 | sing | 0.97Å | 1.00Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H10 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C28 | H13 | sing | 1.09Å | 1.10Å | |
| C28 | H14 | sing | 1.09Å | 1.10Å | |
| C28 | H15 | sing | 1.09Å | 1.10Å | |
| N8 | H16 | sing | 0.97Å | 1.00Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| C30 | H19 | sing | 1.08Å | 1.08Å | |
| C31 | H20 | sing | 1.08Å | 1.08Å | |
| C32 | H21 | sing | 1.08Å | 1.08Å | |
| C33 | H22 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N9 | C8 | C13 | 179.2° | 180.0° |
| CL1 | C1 | C6 | 113.6° | 119.8° |
| CL1 | C1 | C2 | 119.5° | 119.8° |
| C8 | C13 | C11 | 120.8° | 121.2° |
| C8 | C13 | C19 | 122.4° | 121.1° |
| C13 | C11 | N8 | 117.7° | 118.9° |
| C11 | C13 | C19 | 116.7° | 117.7° |
| C13 | C11 | H17 | 121.2° | 120.5° |
| C11 | N8 | C7 | 123.9° | 121.5° |
| C11 | N8 | H16 | 118.1° | 119.3° |
| N8 | C11 | H17 | 121.1° | 120.6° |
| C1 | C6 | C5 | 113.1° | 120.2° |
| C6 | C1 | C2 | 126.9° | 120.4° |
| C1 | C6 | H3 | 123.5° | 119.9° |
| C6 | C5 | C4 | 120.4° | 119.6° |
| C6 | C5 | H2 | 119.8° | 120.2° |
| C5 | C6 | H3 | 123.5° | 119.9° |
| C1 | C2 | C3 | 117.8° | 119.8° |
| C1 | C2 | H1 | 121.1° | 120.1° |
| C13 | C19 | O25 | 121.2° | 120.8° |
| C13 | C19 | N24 | 121.7° | 118.4° |
| N8 | C7 | N24 | 121.3° | 122.7° |
| N8 | C7 | C14 | 121.7° | 118.6° |
| C7 | N8 | H16 | 118.0° | 119.2° |
| C5 | C4 | C3 | 125.2° | 120.0° |
| C5 | C4 | C12 | 121.2° | 121.4° |
| C4 | C5 | H2 | 119.8° | 120.2° |
| C2 | C3 | C4 | 116.4° | 120.0° |
| C2 | C3 | C9 | 124.1° | 121.2° |
| C3 | C2 | H1 | 121.1° | 120.1° |
| O25 | C19 | N24 | 117.0° | 120.7° |
| C19 | N24 | C7 | 118.5° | 120.8° |
| C3 | C4 | C12 | 113.6° | 118.6° |
| C4 | C3 | C9 | 119.5° | 118.8° |
| C4 | C12 | N13 | 112.8° | 120.2° |
| C4 | C12 | N11 | 123.4° | 119.6° |
| C3 | C9 | C10 | 112.3° | 109.6° |
| C3 | C9 | H4 | 108.7° | 109.4° |
| C3 | C9 | H5 | 108.7° | 109.5° |
| N24 | C7 | C14 | 116.5° | 118.7° |
| C7 | C14 | N13 | 102.1° | 109.5° |
| C7 | C14 | C15 | 109.5° | 109.4° |
| C7 | C14 | H7 | 111.8° | 109.5° |
| C12 | N13 | C14 | 117.6° | 119.9° |
| N13 | C12 | N11 | 123.8° | 120.2° |
| C12 | N13 | H6 | 121.2° | 120.0° |
| N13 | C14 | C15 | 110.3° | 109.5° |
| C14 | N13 | H6 | 121.2° | 120.0° |
| N13 | C14 | H7 | 112.3° | 109.5° |
| C12 | N11 | C10 | 122.6° | 122.0° |
| C14 | C15 | C26 | 113.6° | 109.5° |
| C15 | C14 | H7 | 110.6° | 109.5° |
| C14 | C15 | H8 | 108.4° | 109.5° |
| C14 | C15 | H9 | 108.4° | 109.5° |
| C9 | C10 | N11 | 104.2° | 111.2° |
| C9 | C10 | C28 | 112.3° | 109.1° |
| C9 | C10 | C27 | 109.1° | 109.2° |
| C10 | C9 | H4 | 108.7° | 109.4° |
| C10 | C9 | H5 | 108.8° | 109.5° |
| C15 | C26 | C33 | 121.6° | 120.0° |
| C15 | C26 | C29 | 119.7° | 120.0° |
| C26 | C15 | H8 | 108.4° | 109.5° |
| C26 | C15 | H9 | 108.4° | 109.5° |
| N11 | C10 | C28 | 110.2° | 109.1° |
| N11 | C10 | C27 | 112.4° | 109.1° |
| C28 | C10 | C27 | 108.7° | 109.1° |
| C10 | C28 | H13 | 109.5° | 109.5° |
| C10 | C28 | H14 | 109.5° | 109.5° |
| C10 | C28 | H15 | 109.4° | 109.5° |
| C10 | C27 | H10 | 109.5° | 109.5° |
| C10 | C27 | H11 | 109.5° | 109.5° |
| C10 | C27 | H12 | 109.5° | 109.4° |
| C26 | C33 | C32 | 117.2° | 120.0° |
| C33 | C26 | C29 | 118.6° | 120.0° |
| C26 | C33 | H22 | 121.4° | 120.0° |
| C33 | C32 | C31 | 124.0° | 120.0° |
| C33 | C32 | H21 | 118.0° | 120.0° |
| C32 | C33 | H22 | 121.4° | 120.0° |
| C26 | C29 | C30 | 125.2° | 120.0° |
| C26 | C29 | H18 | 117.4° | 120.0° |
| C32 | C31 | C30 | 118.9° | 120.0° |
| C32 | C31 | H20 | 120.6° | 120.0° |
| C31 | C32 | H21 | 118.0° | 120.0° |
| C29 | C30 | C31 | 116.1° | 120.0° |
| C30 | C29 | H18 | 117.4° | 120.0° |
| C29 | C30 | H19 | 121.9° | 120.0° |
| C31 | C30 | H19 | 122.0° | 120.0° |
| C30 | C31 | H20 | 120.6° | 120.0° |
| H4 | C9 | H5 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.4° |
| H10 | C27 | H11 | 109.5° | 109.5° |
| H10 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.4° | 109.5° |
| H13 | C28 | H14 | 109.5° | 109.4° |
| H13 | C28 | H15 | 109.5° | 109.5° |
| H14 | C28 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N9 | C8 | C13 | C11 | 37.5° | 143.0° |
| N9 | C8 | C13 | C19 | 146.0° | 37.0° |
| CL1 | C1 | C6 | C2 | 179.7° | 179.7° |
| CL1 | C1 | C6 | C5 | 176.4° | 179.7° |
| CL1 | C1 | C2 | C3 | 177.5° | 180.0° |
| CL1 | C1 | C2 | H1 | 2.4° | 0.0° |
| CL1 | C1 | C6 | H3 | 3.6° | 0.0° |
| C8 | C13 | C11 | C19 | 176.7° | 180.0° |
| C8 | C13 | C11 | N8 | 179.4° | 180.0° |
| C8 | C13 | C19 | O25 | 4.0° | 0.0° |
| C8 | C13 | C19 | N24 | 178.7° | 180.0° |
| C8 | C13 | C11 | H17 | 0.6° | 0.0° |
| C13 | C11 | N8 | H17 | 180.0° | 179.9° |
| C13 | C11 | N8 | C7 | 4.6° | 0.0° |
| C11 | C13 | C19 | O25 | 179.3° | 180.0° |
| C11 | C13 | C19 | N24 | 2.1° | 0.0° |
| C13 | C11 | N8 | H16 | 175.4° | 179.9° |
| N8 | C11 | C13 | C19 | 3.9° | 0.0° |
| C11 | N8 | C7 | H16 | 180.0° | 179.9° |
| C11 | N8 | C7 | N24 | 3.2° | 0.1° |
| C11 | N8 | C7 | C14 | 175.1° | 179.7° |
| C1 | C6 | C5 | H3 | 180.0° | 179.7° |
| C1 | C6 | C5 | C4 | 4.4° | 0.6° |
| C6 | C1 | C2 | C3 | 2.8° | 0.3° |
| C6 | C1 | C2 | H1 | 177.2° | 179.7° |
| C1 | C6 | C5 | H2 | 175.6° | 179.8° |
| C5 | C6 | C1 | C2 | 3.9° | 0.6° |
| C6 | C5 | C4 | H2 | 180.0° | 179.6° |
| C6 | C5 | C4 | C3 | 4.4° | 0.3° |
| C6 | C5 | C4 | C12 | 176.4° | 179.7° |
| C1 | C2 | C3 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 2.0° | 0.0° |
| C1 | C2 | C3 | C9 | 178.5° | 179.9° |
| C2 | C1 | C6 | H3 | 176.1° | 179.8° |
| C13 | C19 | O25 | N24 | 177.4° | 179.9° |
| C13 | C19 | N24 | C7 | 0.6° | 0.1° |
| C19 | C13 | C11 | H17 | 176.2° | 180.0° |
| N8 | C7 | N24 | C19 | 1.0° | 0.1° |
| N8 | C7 | N24 | C14 | 172.3° | 179.8° |
| N8 | C7 | C14 | N13 | 7.2° | 145.3° |
| N8 | C7 | C14 | C15 | 109.6° | 94.8° |
| N8 | C7 | C14 | H7 | 127.5° | 25.2° |
| C7 | N8 | C11 | H17 | 175.4° | 180.0° |
| C5 | C4 | C3 | C2 | 2.9° | 0.0° |
| C5 | C4 | C3 | C12 | 179.2° | 179.9° |
| C5 | C4 | C3 | C9 | 177.5° | 180.0° |
| C5 | C4 | C12 | N13 | 23.6° | 18.6° |
| C5 | C4 | C12 | N11 | 157.9° | 161.4° |
| C4 | C5 | C6 | H3 | 175.6° | 179.8° |
| C2 | C3 | C4 | C9 | 179.6° | 179.9° |
| C2 | C3 | C4 | C12 | 177.8° | 180.0° |
| C2 | C3 | C9 | C10 | 143.7° | 146.4° |
| C2 | C3 | C9 | H4 | 95.9° | 93.6° |
| C2 | C3 | C9 | H5 | 23.3° | 26.4° |
| O25 | C19 | N24 | C7 | 177.9° | 180.0° |
| C19 | N24 | C7 | C14 | 173.3° | 179.7° |
| C3 | C4 | C12 | N13 | 157.1° | 161.4° |
| C3 | C4 | C12 | N11 | 21.4° | 18.7° |
| C4 | C3 | C9 | C10 | 36.8° | 33.5° |
| C4 | C3 | C2 | H1 | 178.1° | 180.0° |
| C3 | C4 | C5 | H2 | 175.6° | 180.0° |
| C4 | C3 | C9 | H4 | 83.6° | 86.5° |
| C4 | C3 | C9 | H5 | 157.2° | 153.5° |
| C12 | C4 | C3 | C9 | 1.7° | 0.1° |
| C4 | C12 | N13 | N11 | 178.5° | 180.0° |
| C4 | C12 | N13 | C14 | 179.6° | 175.3° |
| C4 | C12 | N11 | C10 | 2.0° | 1.3° |
| C12 | C4 | C5 | H2 | 3.6° | 0.1° |
| C4 | C12 | N13 | H6 | 0.4° | 4.7° |
| C3 | C9 | C10 | H4 | 120.4° | 120.0° |
| C3 | C9 | C10 | H5 | 120.4° | 120.1° |
| C3 | C9 | C10 | N11 | 53.8° | 50.2° |
| C3 | C9 | C10 | C28 | 65.4° | 70.2° |
| C3 | C9 | C10 | C27 | 174.0° | 170.6° |
| C9 | C3 | C2 | H1 | 1.5° | 0.1° |
| C3 | C9 | H4 | H5 | 118.7° | 120.0° |
| N24 | C7 | C14 | N13 | 179.5° | 34.9° |
| N24 | C7 | C14 | C15 | 62.7° | 85.0° |
| N24 | C7 | C14 | H7 | 60.3° | 155.0° |
| N24 | C7 | N8 | H16 | 176.9° | 179.9° |
| C7 | C14 | N13 | C12 | 145.5° | 86.8° |
| C7 | C14 | N13 | C15 | 116.3° | 120.0° |
| C7 | C14 | N13 | H7 | 119.9° | 120.0° |
| C7 | C14 | C15 | H7 | 123.7° | 120.0° |
| C7 | C14 | C15 | C26 | 175.0° | 174.6° |
| C7 | C14 | N13 | H6 | 34.5° | 93.2° |
| C7 | C14 | C15 | H8 | 64.4° | 65.4° |
| C7 | C14 | C15 | H9 | 54.4° | 54.6° |
| C14 | C7 | N8 | H16 | 4.9° | 0.3° |
| C12 | N13 | C14 | H6 | 180.0° | 180.0° |
| C12 | N13 | C14 | C15 | 98.2° | 153.2° |
| N13 | C12 | N11 | C10 | 179.7° | 178.7° |
| C12 | N13 | C14 | H7 | 25.6° | 33.2° |
| C14 | N13 | C12 | N11 | 1.1° | 4.6° |
| N13 | C14 | C15 | H7 | 124.8° | 120.0° |
| N13 | C14 | C15 | C26 | 73.4° | 65.4° |
| N13 | C14 | C15 | H8 | 47.2° | 54.6° |
| N13 | C14 | C15 | H9 | 165.9° | 174.5° |
| C12 | N11 | C10 | C9 | 39.0° | 36.5° |
| C12 | N11 | C10 | C28 | 81.6° | 83.9° |
| C12 | N11 | C10 | C27 | 157.0° | 157.0° |
| N11 | C12 | N13 | H6 | 178.9° | 175.3° |
| C14 | C15 | C26 | H8 | 120.6° | 120.0° |
| C14 | C15 | C26 | H9 | 120.6° | 120.0° |
| C14 | C15 | C26 | C33 | 105.9° | 84.6° |
| C14 | C15 | C26 | C29 | 75.6° | 95.7° |
| C15 | C14 | N13 | H6 | 81.8° | 26.8° |
| C14 | C15 | H8 | H9 | 118.1° | 120.0° |
| C9 | C10 | N11 | C28 | 120.7° | 120.4° |
| C9 | C10 | N11 | C27 | 118.0° | 120.5° |
| C9 | C10 | C28 | C27 | 120.8° | 119.2° |
| C10 | C9 | H4 | H5 | 118.7° | 120.0° |
| C9 | C10 | C27 | H10 | 180.0° | 60.0° |
| C9 | C10 | C27 | H11 | 60.0° | 180.0° |
| C9 | C10 | C27 | H12 | 60.0° | 60.0° |
| C9 | C10 | C28 | H13 | 180.0° | 55.7° |
| C9 | C10 | C28 | H14 | 60.0° | 175.7° |
| C9 | C10 | C28 | H15 | 60.0° | 64.3° |
| C15 | C26 | C33 | C29 | 178.5° | 179.7° |
| C15 | C26 | C33 | C32 | 179.9° | 179.7° |
| C15 | C26 | C29 | C30 | 178.1° | 180.0° |
| C26 | C15 | C14 | H7 | 51.3° | 54.6° |
| C26 | C15 | H8 | H9 | 118.1° | 120.0° |
| C15 | C26 | C29 | H18 | 1.9° | 0.0° |
| C15 | C26 | C33 | H22 | 0.1° | 0.0° |
| N11 | C10 | C28 | C27 | 123.5° | 119.1° |
| N11 | C10 | C9 | H4 | 66.6° | 69.8° |
| N11 | C10 | C9 | H5 | 174.2° | 170.3° |
| N11 | C10 | C27 | H10 | 64.9° | 178.3° |
| N11 | C10 | C27 | H11 | 55.1° | 58.3° |
| N11 | C10 | C27 | H12 | 175.0° | 61.7° |
| N11 | C10 | C28 | H13 | 64.3° | 66.0° |
| N11 | C10 | C28 | H14 | 175.7° | 54.0° |
| N11 | C10 | C28 | H15 | 55.7° | 174.0° |
| C28 | C10 | C9 | H4 | 174.2° | 169.8° |
| C28 | C10 | C9 | H5 | 55.0° | 49.8° |
| C28 | C10 | C27 | H10 | 57.3° | 59.2° |
| C28 | C10 | C27 | H11 | 177.3° | 60.8° |
| C28 | C10 | C27 | H12 | 62.7° | 179.1° |
| C10 | C28 | H13 | H14 | 120.0° | 120.0° |
| C10 | C28 | H13 | H15 | 120.0° | 120.0° |
| C10 | C28 | H14 | H15 | 120.0° | 120.0° |
| C27 | C10 | C9 | H4 | 53.6° | 50.6° |
| C27 | C10 | C9 | H5 | 65.6° | 69.3° |
| C10 | C27 | H10 | H11 | 120.0° | 120.0° |
| C10 | C27 | H10 | H12 | 120.0° | 119.9° |
| C10 | C27 | H11 | H12 | 120.0° | 120.0° |
| C27 | C10 | C28 | H13 | 59.2° | 174.9° |
| C27 | C10 | C28 | H14 | 60.8° | 65.1° |
| C27 | C10 | C28 | H15 | 179.2° | 54.9° |
| C26 | C33 | C32 | H22 | 180.0° | 179.7° |
| C26 | C33 | C32 | C31 | 0.1° | 0.6° |
| C33 | C26 | C29 | C30 | 3.3° | 0.3° |
| C33 | C26 | C15 | H8 | 14.7° | 155.4° |
| C33 | C26 | C15 | H9 | 133.5° | 35.5° |
| C33 | C26 | C29 | H18 | 176.7° | 179.7° |
| C26 | C33 | C32 | H21 | 179.9° | 179.7° |
| C32 | C33 | C26 | C29 | 1.6° | 0.6° |
| C33 | C32 | C31 | H21 | 180.0° | 179.6° |
| C33 | C32 | C31 | C30 | 0.1° | 0.4° |
| C33 | C32 | C31 | H20 | 180.0° | 179.7° |
| C26 | C29 | C30 | H18 | 180.0° | 180.0° |
| C26 | C29 | C30 | C31 | 3.2° | 0.0° |
| C29 | C26 | C15 | H8 | 163.7° | 24.3° |
| C29 | C26 | C15 | H9 | 45.0° | 144.2° |
| C26 | C29 | C30 | H19 | 176.8° | 180.0° |
| C29 | C26 | C33 | H22 | 178.4° | 179.7° |
| C32 | C31 | C30 | C29 | 1.5° | 0.1° |
| C32 | C31 | C30 | H20 | 180.0° | 179.9° |
| C32 | C31 | C30 | H19 | 178.5° | 180.0° |
| C31 | C32 | C33 | H22 | 179.9° | 179.7° |
| C29 | C30 | C31 | H19 | 180.0° | 180.0° |
| C29 | C30 | C31 | H20 | 178.5° | 180.0° |
| C31 | C30 | C29 | H18 | 176.8° | 180.0° |
| C30 | C31 | C32 | H21 | 179.9° | 180.0° |
| H2 | C5 | C6 | H3 | 4.4° | 0.1° |
| H6 | N13 | C14 | H7 | 154.4° | 146.8° |
| H7 | C14 | C15 | H8 | 172.0° | 174.6° |
| H7 | C14 | C15 | H9 | 69.3° | 65.4° |
| H10 | C27 | H11 | H12 | 120.0° | 120.0° |
| H13 | C28 | H14 | H15 | 120.0° | 120.0° |
| H16 | N8 | C11 | H17 | 4.6° | 0.0° |
| H18 | C29 | C30 | H19 | 3.3° | 0.0° |
| H19 | C30 | C31 | H20 | 1.5° | 0.1° |
| H20 | C31 | C32 | H21 | 0.0° | 0.1° |
| H21 | C32 | C33 | H22 | 0.1° | 0.1° |
