KKR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C2 | C4 | doub | 1.33Å | 1.53Å | |
| C4 | C5 | sing | 1.46Å | 1.47Å | |
| C5 | O6 | doub | 1.21Å | 1.21Å | |
| C5 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C9 | O10 | doub | 1.21Å | 1.22Å | |
| C9 | N11 | sing | 1.35Å | 1.37Å | |
| N11 | C12 | sing | 1.47Å | 1.48Å | |
| N11 | C16 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.47Å | |
| N14 | C15 | sing | 1.47Å | 1.48Å | |
| N14 | C17 | sing | 1.47Å | 1.47Å | |
| C15 | C16 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C18 | S26 | sing | 1.75Å | 1.70Å | Aromatic |
| C19 | C20 | sing | 1.45Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.35Å | 1.38Å | Aromatic |
| C20 | C25 | doub | 1.40Å | 1.40Å | Aromatic |
| N21 | C22 | doub | 1.32Å | 1.36Å | Aromatic |
| C22 | N23 | sing | 1.33Å | 1.34Å | Aromatic |
| C22 | C33 | sing | 1.48Å | 1.49Å | |
| N23 | C24 | doub | 1.33Å | 1.35Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.43Å | Aromatic |
| C24 | N27 | sing | 1.39Å | 1.41Å | |
| C25 | S26 | sing | 1.76Å | 1.76Å | Aromatic |
| N27 | C28 | sing | 1.47Å | 1.49Å | |
| N27 | C32 | sing | 1.47Å | 1.48Å | |
| C28 | C29 | sing | 1.53Å | 1.54Å | |
| C29 | O30 | sing | 1.43Å | 1.42Å | |
| O30 | C31 | sing | 1.43Å | 1.42Å | |
| C31 | C32 | sing | 1.53Å | 1.53Å | |
| C33 | C34 | sing | 1.39Å | 1.41Å | Aromatic |
| C33 | C41 | doub | 1.41Å | 1.47Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.39Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.36Å | Aromatic |
| C36 | C37 | doub | 1.39Å | 1.40Å | Aromatic |
| C37 | N38 | sing | 1.37Å | 1.33Å | Aromatic |
| C37 | C41 | sing | 1.41Å | 1.43Å | Aromatic |
| N38 | N39 | sing | 1.40Å | 1.28Å | Aromatic |
| N39 | C40 | doub | 1.30Å | 1.32Å | Aromatic |
| C40 | C41 | sing | 1.41Å | 1.39Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H4C | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C8 | H81C | sing | 1.09Å | 1.10Å | |
| C8 | H82C | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C32 | H321 | sing | 1.09Å | 1.10Å | |
| C32 | H322 | sing | 1.09Å | 1.10Å | |
| C29 | H291 | sing | 1.09Å | 1.10Å | |
| C29 | H292 | sing | 1.09Å | 1.10Å | |
| C31 | H311 | sing | 1.09Å | 1.10Å | |
| C31 | H312 | sing | 1.09Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| N38 | H38 | sing | 0.97Å | 1.00Å | |
| C40 | H40 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 109.7° | 120.0° |
| C1 | C2 | C4 | 111.6° | 120.0° |
| C2 | C1 | H11C | 109.5° | 109.4° |
| C2 | C1 | H12C | 109.5° | 109.5° |
| C2 | C1 | H13C | 109.5° | 109.5° |
| C3 | C2 | C4 | 111.2° | 119.9° |
| C2 | C3 | H31C | 109.5° | 109.5° |
| C2 | C3 | H32C | 109.5° | 109.5° |
| C2 | C3 | H33C | 109.5° | 109.4° |
| C2 | C4 | C5 | 113.3° | 120.0° |
| C2 | C4 | H4C | 123.4° | 120.1° |
| C4 | C5 | O6 | 120.7° | 120.0° |
| C4 | C5 | C7 | 120.1° | 120.0° |
| C5 | C4 | H4C | 123.4° | 120.0° |
| O6 | C5 | C7 | 119.2° | 120.0° |
| C5 | C7 | C8 | 107.1° | 109.5° |
| C5 | C7 | H71C | 110.1° | 109.5° |
| C5 | C7 | H72C | 110.0° | 109.5° |
| C7 | C8 | C9 | 113.8° | 109.5° |
| C8 | C7 | H71C | 110.1° | 109.5° |
| C8 | C7 | H72C | 110.1° | 109.5° |
| C7 | C8 | H81C | 108.4° | 109.5° |
| C7 | C8 | H82C | 108.4° | 109.5° |
| C8 | C9 | O10 | 118.7° | 120.0° |
| C8 | C9 | N11 | 121.0° | 120.0° |
| C9 | C8 | H81C | 108.4° | 109.5° |
| C9 | C8 | H82C | 108.4° | 109.5° |
| O10 | C9 | N11 | 120.3° | 120.0° |
| C9 | N11 | C12 | 123.5° | 120.9° |
| C9 | N11 | C16 | 122.7° | 120.9° |
| C12 | N11 | C16 | 113.8° | 118.2° |
| N11 | C12 | C13 | 109.2° | 108.5° |
| N11 | C12 | H121 | 109.5° | 109.7° |
| N11 | C12 | H122 | 109.6° | 109.6° |
| N11 | C16 | C15 | 110.2° | 108.8° |
| N11 | C16 | H161 | 109.3° | 109.6° |
| N11 | C16 | H162 | 109.3° | 109.7° |
| C12 | C13 | N14 | 108.0° | 109.4° |
| C13 | C12 | H121 | 109.6° | 109.6° |
| C13 | C12 | H122 | 109.5° | 109.6° |
| C12 | C13 | H131 | 109.8° | 109.5° |
| C12 | C13 | H132 | 109.9° | 109.5° |
| C13 | N14 | C15 | 110.4° | 111.2° |
| C13 | N14 | C17 | 109.9° | 111.0° |
| N14 | C13 | H131 | 109.8° | 109.4° |
| N14 | C13 | H132 | 109.8° | 109.5° |
| C15 | N14 | C17 | 112.5° | 111.0° |
| N14 | C15 | C16 | 111.8° | 109.4° |
| N14 | C15 | H151 | 108.9° | 109.5° |
| N14 | C15 | H152 | 108.9° | 109.5° |
| N14 | C17 | C18 | 111.8° | 109.5° |
| N14 | C17 | H171 | 108.9° | 109.4° |
| N14 | C17 | H172 | 108.9° | 109.5° |
| C15 | C16 | H161 | 109.3° | 109.6° |
| C15 | C16 | H162 | 109.3° | 109.5° |
| C16 | C15 | H151 | 108.9° | 109.6° |
| C16 | C15 | H152 | 108.9° | 109.4° |
| C17 | C18 | C19 | 124.0° | 124.4° |
| C17 | C18 | S26 | 125.3° | 124.3° |
| C18 | C17 | H171 | 108.9° | 109.4° |
| C18 | C17 | H172 | 108.9° | 109.5° |
| C19 | C18 | S26 | 110.6° | 111.3° |
| C18 | C19 | C20 | 115.7° | 114.9° |
| C18 | C19 | H19 | 122.2° | 122.6° |
| C18 | S26 | C25 | 93.4° | 92.1° |
| C19 | C20 | N21 | 126.6° | 130.0° |
| C19 | C20 | C25 | 113.8° | 111.9° |
| C20 | C19 | H19 | 122.1° | 122.6° |
| N21 | C20 | C25 | 119.6° | 118.1° |
| C20 | N21 | C22 | 121.4° | 121.0° |
| C20 | C25 | C24 | 118.5° | 118.8° |
| C20 | C25 | S26 | 106.5° | 109.8° |
| N21 | C22 | N23 | 118.2° | 122.3° |
| N21 | C22 | C33 | 119.6° | 118.8° |
| N23 | C22 | C33 | 122.2° | 118.9° |
| C22 | N23 | C24 | 125.4° | 120.8° |
| C22 | C33 | C34 | 122.1° | 120.3° |
| C22 | C33 | C41 | 122.2° | 120.3° |
| N23 | C24 | C25 | 116.9° | 119.1° |
| N23 | C24 | N27 | 120.1° | 120.4° |
| C25 | C24 | N27 | 123.0° | 120.5° |
| C24 | C25 | S26 | 135.0° | 131.4° |
| C24 | N27 | C28 | 123.4° | 111.0° |
| C24 | N27 | C32 | 120.1° | 111.0° |
| C28 | N27 | C32 | 116.3° | 110.8° |
| N27 | C28 | C29 | 116.8° | 109.2° |
| N27 | C28 | H281 | 107.6° | 109.5° |
| N27 | C28 | H282 | 107.6° | 109.5° |
| N27 | C32 | C31 | 109.4° | 109.3° |
| N27 | C32 | H321 | 109.5° | 109.5° |
| N27 | C32 | H322 | 109.5° | 109.5° |
| C28 | C29 | O30 | 111.3° | 109.3° |
| C29 | C28 | H281 | 107.6° | 109.5° |
| C29 | C28 | H282 | 107.6° | 109.5° |
| C28 | C29 | H291 | 109.0° | 109.5° |
| C28 | C29 | H292 | 109.0° | 109.5° |
| C29 | O30 | C31 | 112.9° | 113.7° |
| O30 | C29 | H291 | 109.0° | 109.5° |
| O30 | C29 | H292 | 109.0° | 109.5° |
| O30 | C31 | C32 | 105.9° | 109.2° |
| O30 | C31 | H311 | 110.3° | 109.5° |
| O30 | C31 | H312 | 110.4° | 109.5° |
| C31 | C32 | H321 | 109.5° | 109.6° |
| C31 | C32 | H322 | 109.5° | 109.5° |
| C32 | C31 | H311 | 110.3° | 109.5° |
| C32 | C31 | H312 | 110.3° | 109.4° |
| C34 | C33 | C41 | 115.8° | 119.4° |
| C33 | C34 | C35 | 122.2° | 120.4° |
| C33 | C34 | H34 | 118.9° | 119.8° |
| C33 | C41 | C37 | 119.7° | 119.5° |
| C33 | C41 | C40 | 136.6° | 133.5° |
| C34 | C35 | C36 | 122.1° | 120.8° |
| C35 | C34 | H34 | 118.9° | 119.8° |
| C34 | C35 | H35 | 118.9° | 119.6° |
| C35 | C36 | C37 | 120.0° | 120.1° |
| C36 | C35 | H35 | 118.9° | 119.6° |
| C35 | C36 | H36 | 120.0° | 119.9° |
| C36 | C37 | N38 | 133.0° | 133.6° |
| C36 | C37 | C41 | 120.2° | 119.8° |
| C37 | C36 | H36 | 120.0° | 120.0° |
| N38 | C37 | C41 | 106.8° | 106.6° |
| C37 | N38 | N39 | 110.1° | 108.1° |
| C37 | N38 | H38 | 124.9° | 126.0° |
| C37 | C41 | C40 | 103.6° | 107.0° |
| N38 | N39 | C40 | 111.5° | 109.7° |
| N39 | N38 | H38 | 124.9° | 126.0° |
| N39 | C40 | C41 | 107.8° | 108.7° |
| N39 | C40 | H40 | 126.1° | 125.7° |
| C41 | C40 | H40 | 126.1° | 125.7° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.4° | 109.4° |
| H12C | C1 | H13C | 109.5° | 109.5° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.4° |
| H71C | C7 | H72C | 109.5° | 109.5° |
| H81C | C8 | H82C | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.8° |
| H161 | C16 | H162 | 109.5° | 109.8° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H171 | C17 | H172 | 109.5° | 109.4° |
| H281 | C28 | H282 | 109.4° | 109.6° |
| H321 | C32 | H322 | 109.5° | 109.5° |
| H291 | C29 | H292 | 109.5° | 109.6° |
| H311 | C31 | H312 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C4 | 124.0° | 180.0° |
| C1 | C2 | C4 | C5 | 61.2° | 0.0° |
| C2 | C1 | H11C | H12C | 120.0° | 120.0° |
| C2 | C1 | H11C | H13C | 120.0° | 120.0° |
| C2 | C1 | H12C | H13C | 120.0° | 120.0° |
| C1 | C2 | C3 | H31C | 180.0° | 90.0° |
| C1 | C2 | C3 | H32C | 60.0° | 149.9° |
| C1 | C2 | C3 | H33C | 60.0° | 30.0° |
| C1 | C2 | C4 | H4C | 118.8° | 180.0° |
| C3 | C2 | C4 | C5 | 61.6° | 180.0° |
| C3 | C2 | C1 | H11C | 180.0° | 0.0° |
| C3 | C2 | C1 | H12C | 60.0° | 120.0° |
| C3 | C2 | C1 | H13C | 60.0° | 120.0° |
| C2 | C3 | H31C | H32C | 120.0° | 120.1° |
| C2 | C3 | H31C | H33C | 120.0° | 120.0° |
| C2 | C3 | H32C | H33C | 120.0° | 120.0° |
| C3 | C2 | C4 | H4C | 118.4° | 0.0° |
| C2 | C4 | C5 | H4C | 180.0° | 180.0° |
| C2 | C4 | C5 | O6 | 77.8° | 0.0° |
| C2 | C4 | C5 | C7 | 104.0° | 180.0° |
| C4 | C2 | C1 | H11C | 56.3° | 180.0° |
| C4 | C2 | C1 | H12C | 176.3° | 60.0° |
| C4 | C2 | C1 | H13C | 63.6° | 60.1° |
| C4 | C2 | C3 | H31C | 56.0° | 90.0° |
| C4 | C2 | C3 | H32C | 64.0° | 30.0° |
| C4 | C2 | C3 | H33C | 176.0° | 150.0° |
| C4 | C5 | O6 | C7 | 178.2° | 180.0° |
| C4 | C5 | C7 | C8 | 95.4° | 180.0° |
| C4 | C5 | C7 | H71C | 144.9° | 60.0° |
| C4 | C5 | C7 | H72C | 24.2° | 60.0° |
| O6 | C5 | C7 | C8 | 82.7° | 0.0° |
| O6 | C5 | C4 | H4C | 102.1° | 180.0° |
| O6 | C5 | C7 | H71C | 36.9° | 120.0° |
| O6 | C5 | C7 | H72C | 157.6° | 120.0° |
| C5 | C7 | C8 | H71C | 119.6° | 120.0° |
| C5 | C7 | C8 | H72C | 119.6° | 120.0° |
| C5 | C7 | C8 | C9 | 172.7° | 180.0° |
| C7 | C5 | C4 | H4C | 76.0° | 0.0° |
| C5 | C7 | H71C | H72C | 121.1° | 120.0° |
| C5 | C7 | C8 | H81C | 52.1° | 60.0° |
| C5 | C7 | C8 | H82C | 66.6° | 60.0° |
| C7 | C8 | C9 | H81C | 120.6° | 120.0° |
| C7 | C8 | C9 | H82C | 120.7° | 120.0° |
| C7 | C8 | C9 | O10 | 2.6° | 0.0° |
| C7 | C8 | C9 | N11 | 177.8° | 180.0° |
| C8 | C7 | H71C | H72C | 121.1° | 120.0° |
| C7 | C8 | H81C | H82C | 118.1° | 120.0° |
| C8 | C9 | O10 | N11 | 179.6° | 180.0° |
| C8 | C9 | N11 | C12 | 1.0° | 180.0° |
| C8 | C9 | N11 | C16 | 179.6° | 0.3° |
| C9 | C8 | C7 | H71C | 67.6° | 60.0° |
| C9 | C8 | C7 | H72C | 53.1° | 60.0° |
| C9 | C8 | H81C | H82C | 118.0° | 120.0° |
| O10 | C9 | N11 | C12 | 179.4° | 0.0° |
| O10 | C9 | N11 | C16 | 0.9° | 179.7° |
| O10 | C9 | C8 | H81C | 123.2° | 120.0° |
| O10 | C9 | C8 | H82C | 118.0° | 120.0° |
| C9 | N11 | C12 | C16 | 178.7° | 179.7° |
| C9 | N11 | C12 | C13 | 124.5° | 128.8° |
| C9 | N11 | C16 | C15 | 131.0° | 128.9° |
| N11 | C9 | C8 | H81C | 57.2° | 60.0° |
| N11 | C9 | C8 | H82C | 61.5° | 60.0° |
| C9 | N11 | C12 | H121 | 115.5° | 111.5° |
| C9 | N11 | C12 | H122 | 4.6° | 9.2° |
| C9 | N11 | C16 | H161 | 10.9° | 9.1° |
| C9 | N11 | C16 | H162 | 108.9° | 111.4° |
| N11 | C12 | C13 | H121 | 119.9° | 119.7° |
| N11 | C12 | C13 | H122 | 120.0° | 119.7° |
| N11 | C12 | C13 | N14 | 61.8° | 53.9° |
| C12 | N11 | C16 | C15 | 50.4° | 50.9° |
| N11 | C12 | H121 | H122 | 120.2° | 120.5° |
| C12 | N11 | C16 | H161 | 170.5° | 170.6° |
| C12 | N11 | C16 | H162 | 69.7° | 68.8° |
| N11 | C12 | C13 | H131 | 178.4° | 173.8° |
| N11 | C12 | C13 | H132 | 58.0° | 66.1° |
| C16 | N11 | C12 | C13 | 56.8° | 50.9° |
| N11 | C16 | C15 | N14 | 50.1° | 53.6° |
| N11 | C16 | C15 | H161 | 120.1° | 119.8° |
| N11 | C16 | C15 | H162 | 120.1° | 119.8° |
| C16 | N11 | C12 | H121 | 63.1° | 68.8° |
| C16 | N11 | C12 | H122 | 176.8° | 170.6° |
| N11 | C16 | H161 | H162 | 119.7° | 120.5° |
| N11 | C16 | C15 | H151 | 170.4° | 173.7° |
| N11 | C16 | C15 | H152 | 70.3° | 66.3° |
| C12 | C13 | N14 | H131 | 119.7° | 120.0° |
| C12 | C13 | N14 | H132 | 119.8° | 120.0° |
| C12 | C13 | N14 | C15 | 63.5° | 63.1° |
| C12 | C13 | N14 | C17 | 171.8° | 172.8° |
| C13 | C12 | H121 | H122 | 120.1° | 120.5° |
| C12 | C13 | H131 | H132 | 120.7° | 120.1° |
| C13 | N14 | C15 | C17 | 123.2° | 124.2° |
| C13 | N14 | C15 | C16 | 58.3° | 63.0° |
| C13 | N14 | C17 | C18 | 155.8° | 170.0° |
| N14 | C13 | C12 | H121 | 58.1° | 65.8° |
| N14 | C13 | C12 | H122 | 178.2° | 173.6° |
| N14 | C13 | H131 | H132 | 120.7° | 120.0° |
| C13 | N14 | C15 | H151 | 178.7° | 176.9° |
| C13 | N14 | C15 | H152 | 62.0° | 56.9° |
| C13 | N14 | C17 | H171 | 35.5° | 50.0° |
| C13 | N14 | C17 | H172 | 83.8° | 69.9° |
| N14 | C15 | C16 | H151 | 120.3° | 120.1° |
| N14 | C15 | C16 | H152 | 120.3° | 119.9° |
| C15 | N14 | C17 | C18 | 80.7° | 65.7° |
| N14 | C15 | C16 | H161 | 170.2° | 173.4° |
| N14 | C15 | C16 | H162 | 70.1° | 66.2° |
| C15 | N14 | C13 | H131 | 176.8° | 176.9° |
| C15 | N14 | C13 | H132 | 56.3° | 56.9° |
| N14 | C15 | H151 | H152 | 118.9° | 120.0° |
| C15 | N14 | C17 | H171 | 159.0° | 174.3° |
| C15 | N14 | C17 | H172 | 39.7° | 54.3° |
| C17 | N14 | C15 | C16 | 178.5° | 172.9° |
| N14 | C17 | C18 | H171 | 120.3° | 120.0° |
| N14 | C17 | C18 | H172 | 120.4° | 120.1° |
| N14 | C17 | C18 | C19 | 86.7° | 89.9° |
| N14 | C17 | C18 | S26 | 95.7° | 90.3° |
| C17 | N14 | C13 | H131 | 52.1° | 52.8° |
| C17 | N14 | C13 | H132 | 68.4° | 67.2° |
| C17 | N14 | C15 | H151 | 58.1° | 52.8° |
| C17 | N14 | C15 | H152 | 61.2° | 67.3° |
| N14 | C17 | H171 | H172 | 118.9° | 120.0° |
| C15 | C16 | H161 | H162 | 119.6° | 120.2° |
| C16 | C15 | H151 | H152 | 119.0° | 119.9° |
| C17 | C18 | C19 | S26 | 177.9° | 179.8° |
| C17 | C18 | C19 | C20 | 178.9° | 180.0° |
| C17 | C18 | S26 | C25 | 178.6° | 179.9° |
| C18 | C17 | H171 | H172 | 118.9° | 120.0° |
| C17 | C18 | C19 | H19 | 1.1° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | N21 | 179.8° | 180.0° |
| C18 | C19 | C20 | C25 | 0.7° | 0.0° |
| C19 | C18 | S26 | C25 | 0.7° | 0.3° |
| C19 | C18 | C17 | H171 | 153.0° | 30.0° |
| C19 | C18 | C17 | H172 | 33.7° | 150.0° |
| S26 | C18 | C19 | C20 | 1.0° | 0.2° |
| C18 | S26 | C25 | C20 | 0.3° | 0.3° |
| C18 | S26 | C25 | C24 | 179.1° | 180.0° |
| S26 | C18 | C17 | H171 | 24.6° | 149.7° |
| S26 | C18 | C17 | H172 | 143.9° | 29.8° |
| S26 | C18 | C19 | H19 | 179.0° | 179.7° |
| C19 | C20 | N21 | C25 | 179.0° | 180.0° |
| C19 | C20 | N21 | C22 | 178.4° | 180.0° |
| C19 | C20 | C25 | C24 | 179.7° | 180.0° |
| C19 | C20 | C25 | S26 | 0.2° | 0.3° |
| C20 | N21 | C22 | N23 | 1.5° | 0.0° |
| C20 | N21 | C22 | C33 | 178.0° | 180.0° |
| N21 | C20 | C25 | C24 | 1.2° | 0.0° |
| N21 | C20 | C25 | S26 | 179.3° | 179.7° |
| N21 | C20 | C19 | H19 | 0.2° | 0.0° |
| C25 | C20 | N21 | C22 | 2.6° | 0.0° |
| C20 | C25 | C24 | N23 | 1.1° | 0.1° |
| C20 | C25 | C24 | S26 | 179.3° | 179.6° |
| C20 | C25 | C24 | N27 | 177.8° | 180.0° |
| C25 | C20 | C19 | H19 | 179.3° | 180.0° |
| N21 | C22 | N23 | C33 | 179.5° | 180.0° |
| N21 | C22 | N23 | C24 | 1.1° | 0.0° |
| N21 | C22 | C33 | C34 | 2.4° | 180.0° |
| N21 | C22 | C33 | C41 | 175.8° | 0.4° |
| C22 | N23 | C24 | C25 | 2.4° | 0.1° |
| C22 | N23 | C24 | N27 | 176.6° | 180.0° |
| N23 | C22 | C33 | C34 | 178.1° | 0.0° |
| N23 | C22 | C33 | C41 | 3.6° | 179.7° |
| C33 | C22 | N23 | C24 | 179.4° | 180.0° |
| C22 | C33 | C34 | C41 | 178.4° | 179.7° |
| C22 | C33 | C34 | C35 | 179.4° | 179.9° |
| C22 | C33 | C41 | C37 | 178.5° | 179.8° |
| C22 | C33 | C41 | C40 | 1.3° | 0.7° |
| C22 | C33 | C34 | H34 | 0.7° | 0.1° |
| N23 | C24 | C25 | N27 | 178.9° | 180.0° |
| N23 | C24 | C25 | S26 | 178.2° | 179.7° |
| N23 | C24 | N27 | C28 | 161.1° | 0.0° |
| N23 | C24 | N27 | C32 | 25.0° | 123.7° |
| C25 | C24 | N27 | C28 | 20.0° | 180.0° |
| C25 | C24 | N27 | C32 | 153.9° | 56.4° |
| N27 | C24 | C25 | S26 | 2.9° | 0.4° |
| C24 | N27 | C28 | C32 | 174.1° | 123.8° |
| C24 | N27 | C28 | C29 | 159.8° | 177.6° |
| C24 | N27 | C32 | C31 | 143.8° | 177.6° |
| C24 | N27 | C28 | H281 | 38.7° | 57.7° |
| C24 | N27 | C28 | H282 | 79.1° | 62.5° |
| C24 | N27 | C32 | H321 | 96.2° | 62.4° |
| C24 | N27 | C32 | H322 | 23.8° | 57.6° |
| N27 | C28 | C29 | H281 | 121.1° | 119.9° |
| N27 | C28 | C29 | H282 | 121.1° | 119.9° |
| N27 | C28 | C29 | O30 | 30.1° | 56.8° |
| C28 | N27 | C32 | C31 | 41.9° | 58.6° |
| N27 | C28 | H281 | H282 | 116.6° | 120.1° |
| C28 | N27 | C32 | H321 | 78.1° | 61.4° |
| C28 | N27 | C32 | H322 | 161.9° | 178.6° |
| N27 | C28 | C29 | H291 | 90.2° | 63.1° |
| N27 | C28 | C29 | H292 | 150.3° | 176.7° |
| C32 | N27 | C28 | C29 | 26.1° | 58.6° |
| N27 | C32 | C31 | O30 | 63.0° | 56.9° |
| N27 | C32 | C31 | H321 | 120.0° | 120.0° |
| N27 | C32 | C31 | H322 | 120.0° | 119.9° |
| C32 | N27 | C28 | H281 | 147.2° | 178.5° |
| C32 | N27 | C28 | H282 | 95.0° | 61.3° |
| N27 | C32 | H321 | H322 | 120.0° | 120.1° |
| N27 | C32 | C31 | H311 | 56.5° | 63.1° |
| N27 | C32 | C31 | H312 | 177.6° | 176.8° |
| C28 | C29 | O30 | H291 | 120.3° | 120.0° |
| C28 | C29 | O30 | H292 | 120.3° | 119.9° |
| C28 | C29 | O30 | C31 | 54.9° | 58.7° |
| C29 | C28 | H281 | H282 | 116.7° | 120.1° |
| C28 | C29 | H291 | H292 | 119.2° | 120.1° |
| C29 | O30 | C31 | C32 | 72.5° | 58.7° |
| O30 | C29 | C28 | H281 | 151.2° | 176.7° |
| O30 | C29 | C28 | H282 | 91.0° | 63.1° |
| O30 | C29 | H291 | H292 | 119.1° | 120.1° |
| C29 | O30 | C31 | H311 | 46.9° | 61.3° |
| C29 | O30 | C31 | H312 | 168.0° | 178.6° |
| O30 | C31 | C32 | H311 | 119.4° | 120.0° |
| O30 | C31 | C32 | H312 | 119.5° | 119.8° |
| O30 | C31 | C32 | H321 | 57.0° | 63.1° |
| O30 | C31 | C32 | H322 | 177.0° | 176.8° |
| C31 | O30 | C29 | H291 | 65.3° | 61.3° |
| C31 | O30 | C29 | H292 | 175.2° | 178.6° |
| O30 | C31 | H311 | H312 | 121.7° | 120.1° |
| C31 | C32 | H321 | H322 | 120.0° | 120.1° |
| C32 | C31 | H311 | H312 | 121.6° | 120.1° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 2.8° | 0.0° |
| C34 | C33 | C41 | C37 | 0.1° | 0.6° |
| C34 | C33 | C41 | C40 | 177.1° | 179.7° |
| C33 | C34 | C35 | H35 | 177.2° | 179.9° |
| C41 | C33 | C34 | C35 | 2.3° | 0.3° |
| C33 | C41 | C37 | C36 | 1.6° | 0.5° |
| C33 | C41 | C37 | N38 | 179.0° | 179.7° |
| C33 | C41 | C37 | C40 | 178.0° | 179.3° |
| C33 | C41 | C40 | N39 | 178.0° | 179.5° |
| C41 | C33 | C34 | H34 | 177.7° | 179.7° |
| C33 | C41 | C40 | H40 | 2.0° | 0.7° |
| C34 | C35 | C36 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | C37 | 1.0° | 0.1° |
| C34 | C35 | C36 | H36 | 179.0° | 180.0° |
| C35 | C36 | C37 | H36 | 180.0° | 180.0° |
| C35 | C36 | C37 | N38 | 179.6° | 179.9° |
| C35 | C36 | C37 | C41 | 1.2° | 0.2° |
| C36 | C35 | C34 | H34 | 177.2° | 180.0° |
| C36 | C37 | N38 | C41 | 179.3° | 179.7° |
| C36 | C37 | N38 | N39 | 179.5° | 180.0° |
| C36 | C37 | C41 | C40 | 179.6° | 179.8° |
| C37 | C36 | C35 | H35 | 179.0° | 180.0° |
| C36 | C37 | N38 | H38 | 0.5° | 0.1° |
| C37 | N38 | N39 | H38 | 180.0° | 179.9° |
| C37 | N38 | N39 | C40 | 0.9° | 0.0° |
| N38 | C37 | C41 | C40 | 1.0° | 0.4° |
| N38 | C37 | C36 | H36 | 0.4° | 0.0° |
| C41 | C37 | N38 | N39 | 1.2° | 0.3° |
| C37 | C41 | C40 | N39 | 0.5° | 0.4° |
| C41 | C37 | C36 | H36 | 178.9° | 179.7° |
| C41 | C37 | N38 | H38 | 178.8° | 179.8° |
| C37 | C41 | C40 | H40 | 179.5° | 179.8° |
| N38 | N39 | C40 | C41 | 0.2° | 0.2° |
| N38 | N39 | C40 | H40 | 179.8° | 180.0° |
| N39 | C40 | C41 | H40 | 180.0° | 179.8° |
| C40 | N39 | N38 | H38 | 179.1° | 180.0° |
| H11C | C1 | H12C | H13C | 120.0° | 120.0° |
| H31C | C3 | H32C | H33C | 120.0° | 119.9° |
| H71C | C7 | C8 | H81C | 171.7° | NaN° |
| H71C | C7 | C8 | H82C | 53.0° | 60.0° |
| H72C | C7 | C8 | H81C | 67.5° | 60.0° |
| H72C | C7 | C8 | H82C | 173.8° | 180.0° |
| H121 | C12 | C13 | H131 | 61.6° | 54.1° |
| H121 | C12 | C13 | H132 | 177.9° | 174.1° |
| H122 | C12 | C13 | H131 | 58.5° | 66.5° |
| H122 | C12 | C13 | H132 | 62.0° | 53.5° |
| H161 | C16 | C15 | H151 | 69.5° | 66.6° |
| H161 | C16 | C15 | H152 | 49.8° | 53.5° |
| H162 | C16 | C15 | H151 | 50.2° | 53.8° |
| H162 | C16 | C15 | H152 | 169.6° | 173.9° |
| H281 | C28 | C29 | H291 | 30.9° | 56.8° |
| H281 | C28 | C29 | H292 | 88.6° | 63.4° |
| H282 | C28 | C29 | H291 | 148.8° | 177.0° |
| H282 | C28 | C29 | H292 | 29.3° | 56.8° |
| H321 | C32 | C31 | H311 | 176.5° | 177.0° |
| H321 | C32 | C31 | H312 | 62.4° | 56.8° |
| H322 | C32 | C31 | H311 | 63.5° | 56.8° |
| H322 | C32 | C31 | H312 | 57.6° | 63.3° |
| H34 | C34 | C35 | H35 | 2.8° | 0.1° |
| H35 | C35 | C36 | H36 | 1.0° | 0.1° |
