EX1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | N4 | doub | 1.32Å | 1.33Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C28 | N1 | sing | 1.47Å | 1.46Å | |
| N4 | C17 | sing | 1.32Å | 1.35Å | Aromatic |
| N1 | C19 | sing | 1.39Å | 1.40Å | |
| N1 | C27 | sing | 1.32Å | 1.33Å | |
| O1 | C27 | doub | 1.22Å | 1.22Å | |
| C19 | C20 | doub | 1.40Å | 1.48Å | Aromatic |
| C27 | C26 | sing | 1.47Å | 1.50Å | |
| C17 | N5 | sing | 1.39Å | 1.35Å | |
| C17 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| C25 | C26 | doub | 1.40Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| N5 | C14 | sing | 1.39Å | 1.35Å | |
| O2 | C5 | sing | 1.43Å | 1.42Å | |
| O2 | C13 | sing | 1.36Å | 1.37Å | |
| C26 | C21 | sing | 1.40Å | 1.48Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | N3 | sing | 1.33Å | 1.35Å | Aromatic |
| C20 | N2 | sing | 1.39Å | 1.39Å | |
| C14 | C13 | doub | 1.40Å | 1.48Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N2 | sing | 1.39Å | 1.39Å | |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C29 | sing | 1.47Å | 1.46Å | |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.38Å | 1.40Å | Aromatic |
| C29 | C31 | sing | 1.53Å | 1.52Å | |
| C29 | C32 | sing | 1.53Å | 1.52Å | |
| C16 | C11 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C6 | sing | 1.48Å | 1.51Å | |
| C6 | O3 | doub | 1.22Å | 1.22Å | |
| C6 | N6 | sing | 1.35Å | 1.34Å | |
| C3 | N6 | sing | 1.47Å | 1.46Å | |
| C3 | C4 | sing | 1.53Å | 1.52Å | |
| N6 | C2 | sing | 1.47Å | 1.45Å | |
| C4 | C | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.53Å | 1.52Å | |
| C | C1 | sing | 1.53Å | 1.53Å | |
| C | N7 | sing | 1.47Å | 1.47Å | |
| C36 | N7 | sing | 1.47Å | 1.47Å | |
| C36 | C35 | sing | 1.53Å | 1.52Å | |
| N7 | C30 | sing | 1.47Å | 1.47Å | |
| C35 | N8 | sing | 1.47Å | 1.47Å | |
| C30 | C33 | sing | 1.53Å | 1.53Å | |
| N8 | C33 | sing | 1.47Å | 1.47Å | |
| N8 | C37 | sing | 1.47Å | 1.47Å | |
| C | H | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C1 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C2 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H21 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | H24 | sing | 1.08Å | 1.08Å | |
| C22 | H25 | sing | 1.08Å | 1.08Å | |
| C3 | H7 | sing | 1.09Å | 1.10Å | |
| C3 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C4 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C5 | H53 | sing | 1.09Å | 1.10Å | |
| C12 | H20 | sing | 1.08Å | 1.08Å | |
| C23 | H26 | sing | 1.08Å | 1.08Å | |
| C24 | H27 | sing | 1.08Å | 1.08Å | |
| C25 | H28 | sing | 1.08Å | 1.08Å | |
| C28 | H31 | sing | 1.09Å | 1.10Å | |
| C28 | H30 | sing | 1.09Å | 1.10Å | |
| C28 | H29 | sing | 1.09Å | 1.10Å | |
| C29 | H32 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C31 | H313 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C32 | H323 | sing | 1.09Å | 1.10Å | |
| C33 | H331 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.09Å | 1.10Å | |
| C35 | H35 | sing | 1.09Å | 1.10Å | |
| C35 | H351 | sing | 1.09Å | 1.10Å | |
| C36 | H361 | sing | 1.09Å | 1.10Å | |
| C36 | H36 | sing | 1.09Å | 1.10Å | |
| C37 | H37 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| N5 | H23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N4 | C18 | C19 | 120.0° | 119.2° |
| C18 | N4 | C17 | 122.5° | 121.0° |
| N4 | C18 | H24 | 120.0° | 120.4° |
| C18 | C19 | N1 | 117.6° | 119.9° |
| C18 | C19 | C20 | 116.7° | 118.2° |
| C19 | C18 | H24 | 120.0° | 120.4° |
| C28 | N1 | C19 | 114.1° | 116.6° |
| C28 | N1 | C27 | 121.0° | 116.6° |
| N1 | C28 | H31 | 109.5° | 109.5° |
| N1 | C28 | H30 | 109.5° | 109.5° |
| N1 | C28 | H29 | 109.5° | 109.5° |
| N4 | C17 | N5 | 116.4° | 119.1° |
| N4 | C17 | N3 | 121.3° | 121.7° |
| C19 | N1 | C27 | 125.0° | 126.7° |
| N1 | C19 | C20 | 125.6° | 121.9° |
| N1 | C27 | O1 | 118.7° | 117.1° |
| N1 | C27 | C26 | 124.2° | 125.7° |
| O1 | C27 | C26 | 117.1° | 117.1° |
| C19 | C20 | N3 | 119.3° | 119.3° |
| C19 | C20 | N2 | 123.3° | 120.8° |
| C27 | C26 | C25 | 117.8° | 119.7° |
| C27 | C26 | C21 | 123.7° | 120.9° |
| N5 | C17 | N3 | 122.2° | 119.2° |
| C17 | N5 | C14 | 124.6° | 120.0° |
| C17 | N5 | H23 | 117.7° | 120.0° |
| C17 | N3 | C20 | 120.2° | 120.6° |
| C26 | C25 | C24 | 120.5° | 120.0° |
| C25 | C26 | C21 | 118.5° | 119.3° |
| C26 | C25 | H28 | 119.7° | 120.0° |
| C25 | C24 | C23 | 120.9° | 120.4° |
| C25 | C24 | H27 | 119.6° | 119.8° |
| C24 | C25 | H28 | 119.8° | 120.0° |
| N5 | C14 | C13 | 115.6° | 120.0° |
| N5 | C14 | C15 | 125.8° | 119.9° |
| C14 | N5 | H23 | 117.7° | 120.0° |
| C5 | O2 | C13 | 120.5° | 117.0° |
| O2 | C5 | H51 | 109.5° | 109.5° |
| O2 | C5 | H52 | 109.5° | 109.5° |
| O2 | C5 | H53 | 109.5° | 109.5° |
| O2 | C13 | C14 | 118.3° | 120.0° |
| O2 | C13 | C12 | 121.7° | 120.0° |
| C26 | C21 | N2 | 122.6° | 120.2° |
| C26 | C21 | C22 | 118.9° | 119.9° |
| C24 | C23 | C22 | 120.8° | 120.2° |
| C24 | C23 | H26 | 119.6° | 119.9° |
| C23 | C24 | H27 | 119.5° | 119.8° |
| N3 | C20 | N2 | 117.3° | 119.8° |
| C20 | N2 | C21 | 115.5° | 119.1° |
| C20 | N2 | C29 | 121.6° | 120.4° |
| C13 | C14 | C15 | 118.5° | 120.1° |
| C14 | C13 | C12 | 120.0° | 120.0° |
| C14 | C15 | C16 | 119.7° | 120.1° |
| C14 | C15 | H21 | 120.2° | 120.0° |
| C13 | C12 | C11 | 119.8° | 119.9° |
| C13 | C12 | H20 | 120.1° | 120.1° |
| N2 | C21 | C22 | 118.4° | 119.9° |
| C21 | N2 | C29 | 122.5° | 120.5° |
| C21 | C22 | C23 | 120.4° | 120.1° |
| C21 | C22 | H25 | 119.8° | 120.0° |
| C23 | C22 | H25 | 119.8° | 119.9° |
| C22 | C23 | H26 | 119.6° | 119.9° |
| N2 | C29 | C31 | 110.9° | 109.5° |
| N2 | C29 | C32 | 110.8° | 109.5° |
| N2 | C29 | H32 | 108.2° | 109.4° |
| C12 | C11 | C16 | 120.4° | 119.9° |
| C12 | C11 | C6 | 120.0° | 120.0° |
| C11 | C12 | H20 | 120.1° | 120.0° |
| C15 | C16 | C11 | 121.6° | 120.0° |
| C16 | C15 | H21 | 120.2° | 119.9° |
| C15 | C16 | H16 | 119.2° | 120.0° |
| C31 | C29 | C32 | 111.9° | 109.5° |
| C31 | C29 | H32 | 107.4° | 109.5° |
| C29 | C31 | H312 | 109.5° | 109.4° |
| C29 | C31 | H313 | 109.5° | 109.5° |
| C29 | C31 | H311 | 109.4° | 109.5° |
| C32 | C29 | H32 | 107.4° | 109.5° |
| C29 | C32 | H321 | 109.5° | 109.4° |
| C29 | C32 | H322 | 109.4° | 109.5° |
| C29 | C32 | H323 | 109.5° | 109.4° |
| C16 | C11 | C6 | 119.6° | 120.1° |
| C11 | C16 | H16 | 119.2° | 120.0° |
| C11 | C6 | O3 | 118.7° | 120.0° |
| C11 | C6 | N6 | 120.7° | 120.0° |
| O3 | C6 | N6 | 120.6° | 120.0° |
| C6 | N6 | C3 | 124.8° | 120.7° |
| C6 | N6 | C2 | 121.5° | 120.6° |
| N6 | C3 | C4 | 106.3° | 108.8° |
| C3 | N6 | C2 | 113.6° | 118.7° |
| N6 | C3 | H7 | 110.3° | 109.6° |
| N6 | C3 | H8 | 110.2° | 109.6° |
| C3 | C4 | C | 112.5° | 109.3° |
| C4 | C3 | H7 | 110.3° | 109.6° |
| C4 | C3 | H8 | 110.3° | 109.6° |
| C3 | C4 | H9 | 108.7° | 109.5° |
| C3 | C4 | H10 | 108.7° | 109.5° |
| N6 | C2 | C1 | 106.2° | 108.8° |
| N6 | C2 | H5 | 110.3° | 109.6° |
| N6 | C2 | H6 | 110.3° | 109.7° |
| C4 | C | C1 | 110.0° | 109.5° |
| C4 | C | N7 | 108.9° | 109.5° |
| C4 | C | H | 109.0° | 109.5° |
| C | C4 | H9 | 108.7° | 109.5° |
| C | C4 | H10 | 108.7° | 109.5° |
| C2 | C1 | C | 111.8° | 109.3° |
| C2 | C1 | H3 | 108.9° | 109.5° |
| C2 | C1 | H4 | 108.9° | 109.5° |
| C1 | C2 | H5 | 110.3° | 109.6° |
| C1 | C2 | H6 | 110.3° | 109.7° |
| C1 | C | N7 | 110.2° | 109.4° |
| C1 | C | H | 109.0° | 109.5° |
| C | C1 | H3 | 108.9° | 109.5° |
| C | C1 | H4 | 108.9° | 109.5° |
| C | N7 | C36 | 110.2° | 111.0° |
| C | N7 | C30 | 111.1° | 111.0° |
| N7 | C | H | 109.7° | 109.5° |
| N7 | C36 | C35 | 109.5° | 109.3° |
| C36 | N7 | C30 | 108.9° | 110.9° |
| N7 | C36 | H361 | 109.5° | 109.5° |
| N7 | C36 | H36 | 109.5° | 109.5° |
| C36 | C35 | N8 | 110.1° | 109.4° |
| C36 | C35 | H35 | 109.3° | 109.5° |
| C36 | C35 | H351 | 109.3° | 109.5° |
| C35 | C36 | H361 | 109.4° | 109.5° |
| C35 | C36 | H36 | 109.5° | 109.5° |
| N7 | C30 | C33 | 109.2° | 109.3° |
| N7 | C30 | H301 | 109.5° | 109.5° |
| N7 | C30 | H302 | 109.6° | 109.5° |
| C35 | N8 | C33 | 110.0° | 110.9° |
| C35 | N8 | C37 | 109.3° | 111.0° |
| N8 | C35 | H35 | 109.3° | 109.5° |
| N8 | C35 | H351 | 109.3° | 109.5° |
| C30 | C33 | N8 | 110.0° | 109.3° |
| C33 | C30 | H301 | 109.6° | 109.6° |
| C33 | C30 | H302 | 109.5° | 109.5° |
| C30 | C33 | H331 | 109.3° | 109.6° |
| C30 | C33 | H33 | 109.3° | 109.5° |
| C33 | N8 | C37 | 109.6° | 111.0° |
| N8 | C33 | H331 | 109.3° | 109.5° |
| N8 | C33 | H33 | 109.4° | 109.4° |
| N8 | C37 | H37 | 109.5° | 109.5° |
| N8 | C37 | H372 | 109.5° | 109.5° |
| N8 | C37 | H371 | 109.5° | 109.5° |
| H3 | C1 | H4 | 109.5° | 109.5° |
| H5 | C2 | H6 | 109.5° | 109.6° |
| H7 | C3 | H8 | 109.5° | 109.6° |
| H9 | C4 | H10 | 109.5° | 109.5° |
| H51 | C5 | H52 | 109.5° | 109.5° |
| H51 | C5 | H53 | 109.5° | 109.4° |
| H52 | C5 | H53 | 109.5° | 109.5° |
| H31 | C28 | H30 | 109.5° | 109.5° |
| H31 | C28 | H29 | 109.5° | 109.4° |
| H30 | C28 | H29 | 109.5° | 109.4° |
| H301 | C30 | H302 | 109.5° | 109.5° |
| H312 | C31 | H313 | 109.5° | 109.5° |
| H312 | C31 | H311 | 109.5° | 109.5° |
| H313 | C31 | H311 | 109.5° | 109.5° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H321 | C32 | H323 | 109.5° | 109.5° |
| H322 | C32 | H323 | 109.5° | 109.5° |
| H331 | C33 | H33 | 109.5° | 109.5° |
| H35 | C35 | H351 | 109.5° | 109.5° |
| H361 | C36 | H36 | 109.5° | 109.6° |
| H37 | C37 | H372 | 109.4° | 109.5° |
| H37 | C37 | H371 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N4 | C18 | C19 | H24 | 180.0° | 180.0° |
| N4 | C18 | C19 | N1 | 178.5° | 178.3° |
| N4 | C18 | C19 | C20 | 2.0° | 1.4° |
| C18 | N4 | C17 | N5 | 178.0° | 179.1° |
| C18 | N4 | C17 | N3 | 1.5° | 0.9° |
| C18 | C19 | N1 | C28 | 35.1° | 39.7° |
| C19 | C18 | N4 | C17 | 0.0° | 0.2° |
| C18 | C19 | N1 | C20 | 176.2° | 179.6° |
| C18 | C19 | N1 | C27 | 145.9° | 140.1° |
| C18 | C19 | C20 | N3 | 2.7° | 2.3° |
| C18 | C19 | C20 | N2 | 178.5° | 175.0° |
| C28 | N1 | C19 | C27 | 179.0° | 179.8° |
| C28 | N1 | C27 | O1 | 0.6° | 0.5° |
| C28 | N1 | C19 | C20 | 141.1° | 140.0° |
| C28 | N1 | C27 | C26 | 179.9° | 179.5° |
| N1 | C28 | H31 | H30 | 120.0° | 120.1° |
| N1 | C28 | H31 | H29 | 120.0° | 120.0° |
| N1 | C28 | H30 | H29 | 120.0° | 120.0° |
| N4 | C17 | N5 | N3 | 176.4° | 180.0° |
| N4 | C17 | N5 | C14 | 162.4° | 5.8° |
| N4 | C17 | N3 | C20 | 0.7° | 0.1° |
| C17 | N4 | C18 | H24 | 180.0° | 179.8° |
| N4 | C17 | N5 | H23 | 17.6° | 174.1° |
| C19 | N1 | C27 | O1 | 179.5° | 179.3° |
| C19 | N1 | C27 | C26 | 1.0° | 0.7° |
| N1 | C19 | C20 | N3 | 178.9° | 177.3° |
| N1 | C19 | C20 | N2 | 5.2° | 5.3° |
| N1 | C19 | C18 | H24 | 1.5° | 1.8° |
| C19 | N1 | C28 | H31 | 180.0° | 89.9° |
| C19 | N1 | C28 | H30 | 60.0° | 150.0° |
| C19 | N1 | C28 | H29 | 60.0° | 30.1° |
| N1 | C27 | O1 | C26 | 179.6° | 179.9° |
| C27 | N1 | C19 | C20 | 37.9° | 40.2° |
| N1 | C27 | C26 | C25 | 144.0° | 143.1° |
| N1 | C27 | C26 | C21 | 38.0° | 39.1° |
| C27 | N1 | C28 | H31 | 1.0° | 90.2° |
| C27 | N1 | C28 | H30 | 119.0° | 29.8° |
| C27 | N1 | C28 | H29 | 121.0° | 149.8° |
| O1 | C27 | C26 | C25 | 35.5° | 36.8° |
| O1 | C27 | C26 | C21 | 142.5° | 141.0° |
| C19 | C20 | N3 | C17 | 1.4° | 1.7° |
| C19 | C20 | N3 | N2 | 176.1° | 177.4° |
| C19 | C20 | N2 | C21 | 56.2° | 60.7° |
| C19 | C20 | N2 | C29 | 131.2° | 119.3° |
| C20 | C19 | C18 | H24 | 178.0° | 178.6° |
| C27 | C26 | C25 | C21 | 178.1° | 177.9° |
| C27 | C26 | C25 | C24 | 179.6° | 176.4° |
| C27 | C26 | C21 | N2 | 3.2° | 4.6° |
| C27 | C26 | C21 | C22 | 179.7° | 175.7° |
| C27 | C26 | C25 | H28 | 0.3° | 3.6° |
| C17 | N5 | C14 | H23 | 180.0° | 179.9° |
| N5 | C17 | N3 | C20 | 177.0° | 179.9° |
| C17 | N5 | C14 | C13 | 159.9° | 155.3° |
| C17 | N5 | C14 | C15 | 16.1° | 25.1° |
| N3 | C17 | N5 | C14 | 14.1° | 174.2° |
| C17 | N3 | C20 | N2 | 177.5° | 175.7° |
| N3 | C17 | N5 | H23 | 165.9° | 5.9° |
| C26 | C25 | C24 | H28 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | C21 | N2 | 178.9° | 177.5° |
| C25 | C26 | C21 | C22 | 2.4° | 2.2° |
| C26 | C25 | C24 | H27 | 179.6° | 180.0° |
| C24 | C25 | C26 | C21 | 1.6° | 1.5° |
| C25 | C24 | C23 | H27 | 180.0° | 180.0° |
| C25 | C24 | C23 | C22 | 0.0° | 0.7° |
| C25 | C24 | C23 | H26 | 180.0° | 179.1° |
| N5 | C14 | C13 | O2 | 2.8° | 0.4° |
| N5 | C14 | C13 | C15 | 176.3° | 179.6° |
| N5 | C14 | C13 | C12 | 177.9° | 179.7° |
| N5 | C14 | C15 | C16 | 177.4° | 179.7° |
| N5 | C14 | C15 | H21 | 2.6° | 0.3° |
| C5 | O2 | C13 | C14 | 148.5° | 180.0° |
| C5 | O2 | C13 | C12 | 32.3° | 0.1° |
| O2 | C5 | H51 | H52 | 120.0° | 120.0° |
| O2 | C5 | H51 | H53 | 120.0° | 120.0° |
| O2 | C5 | H52 | H53 | 120.0° | 120.0° |
| O2 | C13 | C14 | C12 | 179.3° | 179.9° |
| O2 | C13 | C14 | C15 | 179.2° | 180.0° |
| O2 | C13 | C12 | C11 | 179.6° | 180.0° |
| C13 | O2 | C5 | H51 | 180.0° | 59.9° |
| C13 | O2 | C5 | H52 | 60.0° | 180.0° |
| C13 | O2 | C5 | H53 | 60.0° | 60.0° |
| O2 | C13 | C12 | H20 | 0.4° | 0.1° |
| C26 | C21 | N2 | C20 | 56.3° | 60.0° |
| C26 | C21 | N2 | C22 | 176.5° | 179.7° |
| C26 | C21 | C22 | C23 | 2.0° | 1.4° |
| C26 | C21 | N2 | C29 | 131.2° | 120.0° |
| C26 | C21 | C22 | H25 | 178.0° | 178.6° |
| C21 | C26 | C25 | H28 | 178.4° | 178.5° |
| C24 | C23 | C22 | C21 | 0.9° | 0.0° |
| C24 | C23 | C22 | H26 | 180.0° | 179.8° |
| C24 | C23 | C22 | H25 | 179.1° | 179.9° |
| C23 | C24 | C25 | H28 | 179.6° | 180.0° |
| N3 | C20 | N2 | C21 | 119.7° | 116.6° |
| N3 | C20 | N2 | C29 | 52.9° | 63.4° |
| C20 | N2 | C21 | C29 | 172.5° | 180.0° |
| C20 | N2 | C21 | C22 | 120.2° | 119.7° |
| C20 | N2 | C29 | C31 | 28.9° | 60.1° |
| C20 | N2 | C29 | C32 | 153.8° | 60.0° |
| C20 | N2 | C29 | H32 | 88.7° | 180.0° |
| C14 | C13 | C12 | C11 | 1.2° | 0.1° |
| C13 | C14 | C15 | C16 | 1.5° | 0.1° |
| C13 | C14 | C15 | H21 | 178.5° | 179.9° |
| C14 | C13 | C12 | H20 | 178.8° | 180.0° |
| C13 | C14 | N5 | H23 | 20.1° | 24.6° |
| C15 | C14 | C13 | C12 | 1.6° | 0.1° |
| C14 | C15 | C16 | H21 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 1.0° | 0.1° |
| C14 | C15 | C16 | H16 | 178.9° | 180.0° |
| C15 | C14 | N5 | H23 | 163.9° | 155.0° |
| C13 | C12 | C11 | H20 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.7° | 0.1° |
| C13 | C12 | C11 | C6 | 179.8° | 180.0° |
| N2 | C21 | C22 | C23 | 178.6° | 178.3° |
| C21 | N2 | C29 | C31 | 159.1° | 120.0° |
| C21 | N2 | C29 | C32 | 34.2° | 120.0° |
| N2 | C21 | C22 | H25 | 1.4° | 1.7° |
| C21 | N2 | C29 | H32 | 83.4° | 0.0° |
| C21 | C22 | C23 | H25 | 180.0° | 179.9° |
| C22 | C21 | N2 | C29 | 52.3° | 60.3° |
| C21 | C22 | C23 | H26 | 179.1° | 179.8° |
| C22 | C23 | C24 | H27 | 180.0° | 179.2° |
| N2 | C29 | C31 | C32 | 124.3° | 120.1° |
| N2 | C29 | C31 | H32 | 118.1° | 119.9° |
| N2 | C29 | C32 | H32 | 118.0° | 119.9° |
| N2 | C29 | C31 | H312 | 180.0° | 60.0° |
| N2 | C29 | C31 | H313 | 60.0° | 180.0° |
| N2 | C29 | C31 | H311 | 60.0° | 60.0° |
| N2 | C29 | C32 | H321 | 180.0° | 60.0° |
| N2 | C29 | C32 | H322 | 60.0° | 180.0° |
| N2 | C29 | C32 | H323 | 60.0° | 60.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.1° |
| C12 | C11 | C16 | C6 | 179.5° | 179.9° |
| C12 | C11 | C6 | O3 | 119.5° | 45.7° |
| C12 | C11 | C6 | N6 | 61.1° | 134.3° |
| C12 | C11 | C16 | H16 | 179.3° | 180.0° |
| C15 | C16 | C11 | H16 | 180.0° | 180.0° |
| C15 | C16 | C11 | C6 | 179.9° | 180.0° |
| C31 | C29 | C32 | H32 | 117.6° | 120.0° |
| C29 | C31 | H312 | H313 | 120.0° | 120.0° |
| C29 | C31 | H312 | H311 | 120.0° | 120.0° |
| C29 | C31 | H313 | H311 | 120.0° | 120.0° |
| C31 | C29 | C32 | H321 | 55.6° | 180.0° |
| C31 | C29 | C32 | H322 | 64.4° | 60.0° |
| C31 | C29 | C32 | H323 | 175.6° | 60.0° |
| C32 | C29 | C31 | H312 | 55.7° | 60.0° |
| C32 | C29 | C31 | H313 | 175.7° | 60.0° |
| C32 | C29 | C31 | H311 | 64.3° | 180.0° |
| C29 | C32 | H321 | H322 | 120.0° | 120.0° |
| C29 | C32 | H321 | H323 | 120.0° | 119.9° |
| C29 | C32 | H322 | H323 | 120.0° | 119.9° |
| C16 | C11 | C6 | O3 | 60.0° | 134.3° |
| C16 | C11 | C6 | N6 | 119.4° | 45.6° |
| C11 | C16 | C15 | H21 | 178.9° | 180.0° |
| C16 | C11 | C12 | H20 | 179.3° | 180.0° |
| C11 | C6 | O3 | N6 | 179.4° | 180.0° |
| C11 | C6 | N6 | C3 | 2.4° | 175.9° |
| C11 | C6 | N6 | C2 | 178.3° | 4.1° |
| C6 | C11 | C16 | H16 | 0.1° | 0.0° |
| C6 | C11 | C12 | H20 | 0.2° | 0.1° |
| O3 | C6 | N6 | C3 | 177.0° | 4.1° |
| O3 | C6 | N6 | C2 | 2.4° | 175.9° |
| C6 | N6 | C3 | C2 | 179.4° | 180.0° |
| C6 | N6 | C3 | C4 | 113.8° | 126.4° |
| C6 | N6 | C2 | C1 | 112.9° | 126.4° |
| C6 | N6 | C2 | H5 | 6.6° | 113.8° |
| C6 | N6 | C2 | H6 | 127.7° | 6.5° |
| C6 | N6 | C3 | H7 | 126.7° | 6.6° |
| C6 | N6 | C3 | H8 | 5.6° | 113.8° |
| N6 | C3 | C4 | H7 | 119.5° | 119.8° |
| N6 | C3 | C4 | H8 | 119.5° | 119.8° |
| N6 | C3 | C4 | C | 55.9° | 54.7° |
| C3 | N6 | C2 | C1 | 66.6° | 53.6° |
| C3 | N6 | C2 | H5 | 173.9° | 66.2° |
| C3 | N6 | C2 | H6 | 52.9° | 173.5° |
| N6 | C3 | H7 | H8 | 121.5° | 120.3° |
| N6 | C3 | C4 | H9 | 176.4° | 65.3° |
| N6 | C3 | C4 | H10 | 64.6° | 174.6° |
| C4 | C3 | N6 | C2 | 65.6° | 53.6° |
| C3 | C4 | C | H9 | 120.5° | 120.0° |
| C3 | C4 | C | H10 | 120.5° | 119.9° |
| C3 | C4 | C | C1 | 51.3° | 61.4° |
| C3 | C4 | C | N7 | 172.1° | 178.6° |
| C3 | C4 | C | H | 68.2° | 58.6° |
| C4 | C3 | H7 | H8 | 121.5° | 120.4° |
| C3 | C4 | H9 | H10 | 118.6° | 120.1° |
| N6 | C2 | C1 | H5 | 119.5° | 119.8° |
| N6 | C2 | C1 | H6 | 119.5° | 120.0° |
| N6 | C2 | C1 | C | 57.6° | 54.6° |
| N6 | C2 | C1 | H3 | 62.8° | 174.6° |
| N6 | C2 | C1 | H4 | 177.9° | 65.3° |
| N6 | C2 | H5 | H6 | 121.5° | 120.4° |
| C2 | N6 | C3 | H7 | 53.9° | 173.4° |
| C2 | N6 | C3 | H8 | 175.0° | 66.2° |
| C4 | C | C1 | C2 | 51.9° | 61.4° |
| C4 | C | C1 | N7 | 120.0° | 120.0° |
| C4 | C | C1 | H | 119.5° | 120.0° |
| C4 | C | N7 | H | 119.2° | 120.0° |
| C4 | C | N7 | C36 | 60.9° | 60.0° |
| C4 | C | N7 | C30 | 178.3° | 176.2° |
| C4 | C | C1 | H3 | 68.4° | 178.7° |
| C4 | C | C1 | H4 | 172.3° | 58.6° |
| C | C4 | C3 | H7 | 63.6° | 174.5° |
| C | C4 | C3 | H8 | 175.4° | 65.1° |
| C | C4 | H9 | H10 | 118.6° | 120.1° |
| C2 | C1 | C | H3 | 120.4° | 119.9° |
| C2 | C1 | C | H4 | 120.4° | 120.0° |
| C2 | C1 | C | N7 | 172.0° | 178.6° |
| C2 | C1 | C | H | 67.5° | 58.6° |
| C2 | C1 | H3 | H4 | 118.9° | 120.1° |
| C1 | C2 | H5 | H6 | 121.5° | 120.3° |
| C1 | C | N7 | H | 120.0° | 120.0° |
| C1 | C | N7 | C36 | 178.4° | 180.0° |
| C1 | C | N7 | C30 | 57.6° | 56.2° |
| C | C1 | H3 | H4 | 118.9° | 120.1° |
| C | C1 | C2 | H5 | 177.0° | 65.1° |
| C | C1 | C2 | H6 | 61.9° | 174.6° |
| C1 | C | C4 | H9 | 171.7° | 58.6° |
| C1 | C | C4 | H10 | 69.2° | 178.7° |
| C | N7 | C36 | C30 | 122.1° | 123.9° |
| C | N7 | C36 | C35 | 176.7° | 176.8° |
| C | N7 | C30 | C33 | 177.0° | 176.8° |
| N7 | C | C1 | H3 | 51.6° | 58.7° |
| N7 | C | C1 | H4 | 67.7° | 61.4° |
| N7 | C | C4 | H9 | 67.4° | 61.4° |
| N7 | C | C4 | H10 | 51.6° | 58.7° |
| C | N7 | C30 | H301 | 57.1° | 63.2° |
| C | N7 | C30 | H302 | 63.0° | 56.8° |
| C | N7 | C36 | H361 | 63.4° | 56.9° |
| C | N7 | C36 | H36 | 56.6° | 63.2° |
| N7 | C36 | C35 | H361 | 120.0° | 119.9° |
| N7 | C36 | C35 | H36 | 120.0° | 119.9° |
| N7 | C36 | C35 | N8 | 59.4° | 58.4° |
| C36 | N7 | C30 | C33 | 61.4° | 59.4° |
| C36 | N7 | C | H | 58.3° | 60.0° |
| C36 | N7 | C30 | H301 | 178.6° | 60.6° |
| C36 | N7 | C30 | H302 | 58.5° | 179.3° |
| N7 | C36 | C35 | H35 | 179.5° | 178.4° |
| N7 | C36 | C35 | H351 | 60.7° | 61.6° |
| N7 | C36 | H361 | H36 | 120.0° | 120.1° |
| C35 | C36 | N7 | C30 | 61.2° | 59.3° |
| C36 | C35 | N8 | H35 | 120.1° | 119.9° |
| C36 | C35 | N8 | H351 | 120.1° | 120.0° |
| C36 | C35 | N8 | C33 | 57.6° | 59.4° |
| C36 | C35 | N8 | C37 | 178.0° | 176.8° |
| C36 | C35 | H35 | H351 | 119.7° | 120.1° |
| C35 | C36 | H361 | H36 | 120.0° | 120.1° |
| N7 | C30 | C33 | H301 | 120.0° | 120.0° |
| N7 | C30 | C33 | H302 | 120.0° | 120.0° |
| N7 | C30 | C33 | N8 | 60.0° | 58.5° |
| C30 | N7 | C | H | 62.5° | 63.8° |
| N7 | C30 | H301 | H302 | 120.1° | 120.1° |
| N7 | C30 | C33 | H331 | 60.0° | 61.6° |
| N7 | C30 | C33 | H33 | 179.8° | 178.4° |
| C30 | N7 | C36 | H361 | 58.8° | 179.3° |
| C30 | N7 | C36 | H36 | 178.8° | 60.6° |
| C35 | N8 | C33 | C30 | 58.0° | 59.4° |
| C35 | N8 | C33 | C37 | 120.2° | 123.8° |
| C35 | N8 | C33 | H331 | 62.1° | 60.7° |
| C35 | N8 | C33 | H33 | 178.1° | 179.3° |
| N8 | C35 | H35 | H351 | 119.7° | 120.0° |
| N8 | C35 | C36 | H361 | 60.6° | 178.3° |
| N8 | C35 | C36 | H36 | 179.5° | 61.5° |
| C35 | N8 | C37 | H37 | 180.0° | 60.0° |
| C35 | N8 | C37 | H372 | 60.0° | 180.0° |
| C35 | N8 | C37 | H371 | 60.0° | 60.0° |
| C30 | C33 | N8 | H331 | 120.1° | 120.1° |
| C30 | C33 | N8 | H33 | 120.1° | 119.9° |
| C30 | C33 | N8 | C37 | 178.2° | 176.8° |
| C33 | C30 | H301 | H302 | 120.1° | 120.1° |
| C30 | C33 | H331 | H33 | 119.7° | 120.1° |
| N8 | C33 | C30 | H301 | 180.0° | 61.5° |
| N8 | C33 | C30 | H302 | 59.9° | 178.4° |
| N8 | C33 | H331 | H33 | 119.8° | 120.0° |
| C33 | N8 | C35 | H35 | 177.7° | 179.3° |
| C33 | N8 | C35 | H351 | 62.5° | 60.6° |
| C33 | N8 | C37 | H37 | 59.4° | 63.8° |
| C33 | N8 | C37 | H372 | 179.4° | 56.2° |
| C33 | N8 | C37 | H371 | 60.6° | 176.2° |
| C37 | N8 | C33 | H331 | 58.1° | 63.2° |
| C37 | N8 | C33 | H33 | 61.7° | 56.8° |
| C37 | N8 | C35 | H35 | 61.9° | 56.8° |
| C37 | N8 | C35 | H351 | 57.9° | 63.2° |
| N8 | C37 | H37 | H372 | 120.0° | 120.0° |
| N8 | C37 | H37 | H371 | 120.0° | 120.0° |
| N8 | C37 | H372 | H371 | 120.0° | 120.0° |
| H | C | C1 | H3 | 172.1° | 61.3° |
| H | C | C1 | H4 | 52.8° | 178.6° |
| H | C | C4 | H9 | 52.2° | 178.6° |
| H | C | C4 | H10 | 171.3° | 61.3° |
| H3 | C1 | C2 | H5 | 56.7° | 54.8° |
| H3 | C1 | C2 | H6 | 177.7° | 65.5° |
| H4 | C1 | C2 | H5 | 62.6° | 174.9° |
| H4 | C1 | C2 | H6 | 58.5° | 54.6° |
| H21 | C15 | C16 | H16 | 1.1° | 0.0° |
| H25 | C22 | C23 | H26 | 0.9° | 0.2° |
| H7 | C3 | C4 | H9 | 56.9° | 54.5° |
| H7 | C3 | C4 | H10 | 176.0° | 65.6° |
| H8 | C3 | C4 | H9 | 64.1° | 174.8° |
| H8 | C3 | C4 | H10 | 54.9° | 54.8° |
| H51 | C5 | H52 | H53 | 120.0° | 120.0° |
| H26 | C23 | C24 | H27 | 0.0° | 0.9° |
| H27 | C24 | C25 | H28 | 0.4° | 0.0° |
| H31 | C28 | H30 | H29 | 120.0° | 119.9° |
| H32 | C29 | C31 | H312 | 62.0° | 180.0° |
| H32 | C29 | C31 | H313 | 58.1° | 60.0° |
| H32 | C29 | C31 | H311 | 178.1° | 60.0° |
| H32 | C29 | C32 | H321 | 62.0° | 60.0° |
| H32 | C29 | C32 | H322 | 178.0° | 60.0° |
| H32 | C29 | C32 | H323 | 58.0° | 180.0° |
| H301 | C30 | C33 | H331 | 59.9° | 178.4° |
| H301 | C30 | C33 | H33 | 59.9° | 58.4° |
| H302 | C30 | C33 | H331 | 180.0° | 58.4° |
| H302 | C30 | C33 | H33 | 60.2° | 61.7° |
| H312 | C31 | H313 | H311 | 120.0° | 120.0° |
| H321 | C32 | H322 | H323 | 120.0° | 120.1° |
| H35 | C35 | C36 | H361 | 59.5° | 61.7° |
| H35 | C35 | C36 | H36 | 60.5° | 58.4° |
| H351 | C35 | C36 | H361 | 179.3° | 58.3° |
| H351 | C35 | C36 | H36 | 59.4° | 178.5° |
| H37 | C37 | H372 | H371 | 120.0° | 120.0° |
