PRD_000562
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.36Å | 1.38Å | Aromatic |
| C1 | N1 | doub | 1.33Å | 1.32Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C4 | sing | 1.42Å | 1.37Å | Aromatic |
| C3 | C6 | sing | 1.41Å | 1.43Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.42Å | Aromatic |
| C5 | N1 | sing | 1.31Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | doub | 1.37Å | 1.39Å | Aromatic |
| C6 | O1 | sing | 1.36Å | 1.39Å | |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.36Å | 1.39Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | sing | 1.51Å | 1.48Å | |
| C10 | O1 | sing | 1.43Å | 1.40Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C11 | N2 | sing | 1.35Å | 1.32Å | |
| C11 | O3 | doub | 1.21Å | 1.22Å | |
| C12 | C26 | sing | 1.53Å | 1.51Å | |
| C12 | S1 | sing | 1.81Å | 1.81Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C13 | C26 | sing | 1.51Å | 1.51Å | |
| C13 | N3 | sing | 1.35Å | 1.33Å | |
| C13 | O6 | doub | 1.21Å | 1.22Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.54Å | |
| C14 | N3 | sing | 1.46Å | 1.47Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | C17 | sing | 1.51Å | 1.53Å | |
| C15 | O2 | sing | 1.43Å | 1.38Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C28 | sing | 1.51Å | 1.52Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | N4 | sing | 1.35Å | 1.35Å | |
| C17 | O4 | doub | 1.21Å | 1.23Å | |
| C18 | C19 | sing | 1.55Å | 1.53Å | |
| C18 | C21 | sing | 1.51Å | 1.50Å | |
| C18 | N4 | sing | 1.46Å | 1.47Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C19 | S2 | sing | 1.84Å | 1.82Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C20 | N4 | sing | 1.47Å | 1.47Å | |
| C20 | S2 | sing | 1.84Å | 1.82Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C21 | N5 | sing | 1.35Å | 1.33Å | |
| C21 | O5 | doub | 1.21Å | 1.23Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | C24 | sing | 1.53Å | 1.53Å | |
| C22 | C25 | sing | 1.53Å | 1.52Å | |
| C22 | N5 | sing | 1.47Å | 1.47Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C23 | H233 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C24 | H243 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C25 | H253 | sing | 1.09Å | 1.10Å | |
| C26 | N2 | sing | 1.47Å | 1.45Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C27 | S1 | sing | 1.81Å | 1.83Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C27 | H273 | sing | 1.09Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | H29 | sing | 1.08Å | 1.08Å | |
| C30 | C31 | doub | 1.38Å | 1.38Å | Aromatic |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C31 | C32 | sing | 1.38Å | 1.37Å | Aromatic |
| C31 | H31 | sing | 1.08Å | 1.08Å | |
| C32 | C33 | doub | 1.38Å | 1.38Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| N2 | HN2 | sing | 0.97Å | 1.00Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | N1 | 125.0° | 121.8° |
| C2 | C1 | H1 | 117.5° | 119.1° |
| C1 | C2 | C3 | 119.9° | 118.7° |
| C1 | C2 | H2 | 120.1° | 120.7° |
| N1 | C1 | H1 | 117.5° | 119.1° |
| C1 | N1 | C5 | 115.8° | 122.7° |
| C3 | C2 | H2 | 120.1° | 120.7° |
| C2 | C3 | C4 | 116.4° | 118.3° |
| C2 | C3 | C6 | 121.6° | 122.2° |
| C4 | C3 | C6 | 121.9° | 119.5° |
| C3 | C4 | C5 | 118.9° | 118.6° |
| C3 | C4 | C9 | 119.2° | 119.4° |
| C3 | C6 | C7 | 117.4° | 119.4° |
| C3 | C6 | O1 | 119.4° | 120.3° |
| C5 | C4 | C9 | 121.8° | 122.0° |
| C4 | C5 | N1 | 123.9° | 119.9° |
| C4 | C5 | H5 | 118.1° | 120.1° |
| C4 | C9 | C8 | 118.7° | 119.6° |
| C4 | C9 | H9 | 120.6° | 120.2° |
| N1 | C5 | H5 | 118.0° | 120.0° |
| C7 | C6 | O1 | 123.2° | 120.3° |
| C6 | C7 | C8 | 121.0° | 121.0° |
| C6 | C7 | H7 | 119.5° | 119.5° |
| C6 | O1 | C10 | 114.8° | 117.0° |
| C8 | C7 | H7 | 119.5° | 119.5° |
| C7 | C8 | C9 | 121.7° | 121.1° |
| C7 | C8 | H8 | 119.2° | 119.4° |
| C9 | C8 | H8 | 119.1° | 119.4° |
| C8 | C9 | H9 | 120.6° | 120.2° |
| C11 | C10 | O1 | 108.4° | 109.4° |
| C11 | C10 | H101 | 109.8° | 109.4° |
| C11 | C10 | H102 | 109.8° | 109.5° |
| C10 | C11 | N2 | 116.0° | 120.0° |
| C10 | C11 | O3 | 121.1° | 120.0° |
| O1 | C10 | H101 | 109.8° | 109.5° |
| O1 | C10 | H102 | 109.9° | 109.5° |
| H101 | C10 | H102 | 109.1° | 109.5° |
| N2 | C11 | O3 | 122.9° | 120.0° |
| C11 | N2 | C26 | 119.5° | 120.0° |
| C11 | N2 | HN2 | 120.2° | 120.0° |
| C26 | C12 | S1 | 105.4° | 109.5° |
| C26 | C12 | H121 | 110.8° | 109.5° |
| C26 | C12 | H122 | 110.8° | 109.4° |
| C12 | C26 | C13 | 111.5° | 109.5° |
| C12 | C26 | N2 | 110.9° | 109.5° |
| C12 | C26 | H26 | 107.2° | 109.5° |
| S1 | C12 | H121 | 110.9° | 109.5° |
| S1 | C12 | H122 | 110.9° | 109.5° |
| C12 | S1 | C27 | 95.7° | 103.0° |
| H121 | C12 | H122 | 108.1° | 109.4° |
| C26 | C13 | N3 | 115.3° | 120.0° |
| C26 | C13 | O6 | 121.4° | 120.0° |
| C13 | C26 | N2 | 109.7° | 109.5° |
| C13 | C26 | H26 | 108.4° | 109.4° |
| N3 | C13 | O6 | 123.2° | 120.0° |
| C13 | N3 | C14 | 121.6° | 120.0° |
| C13 | N3 | HN3 | 119.2° | 120.0° |
| C15 | C14 | C16 | 114.2° | 109.4° |
| C15 | C14 | N3 | 109.6° | 109.5° |
| C15 | C14 | H14 | 106.1° | 109.5° |
| C14 | C15 | C17 | 111.2° | 109.5° |
| C14 | C15 | O2 | 107.1° | 109.5° |
| C14 | C15 | H15 | 109.4° | 109.5° |
| C16 | C14 | N3 | 109.7° | 109.5° |
| C16 | C14 | H14 | 106.0° | 109.5° |
| C14 | C16 | C28 | 112.5° | 109.5° |
| C14 | C16 | H161 | 108.5° | 109.5° |
| C14 | C16 | H162 | 108.5° | 109.5° |
| N3 | C14 | H14 | 111.0° | 109.5° |
| C14 | N3 | HN3 | 119.2° | 120.0° |
| C17 | C15 | O2 | 107.9° | 109.4° |
| C17 | C15 | H15 | 108.6° | 109.5° |
| C15 | C17 | N4 | 114.7° | 120.0° |
| C15 | C17 | O4 | 119.9° | 120.0° |
| O2 | C15 | H15 | 112.7° | 109.5° |
| C15 | O2 | HO2 | 109.5° | 114.0° |
| C28 | C16 | H161 | 108.5° | 109.4° |
| C28 | C16 | H162 | 108.5° | 109.4° |
| C16 | C28 | C29 | 121.2° | 120.0° |
| C16 | C28 | C33 | 120.4° | 120.0° |
| H161 | C16 | H162 | 110.5° | 109.5° |
| N4 | C17 | O4 | 125.4° | 120.0° |
| C17 | N4 | C18 | 119.7° | 122.5° |
| C17 | N4 | C20 | 122.3° | 122.5° |
| C19 | C18 | C21 | 111.3° | 109.5° |
| C19 | C18 | N4 | 109.9° | 109.5° |
| C19 | C18 | H18 | 107.3° | 109.4° |
| C18 | C19 | S2 | 106.1° | 99.8° |
| C18 | C19 | H191 | 110.6° | 111.3° |
| C18 | C19 | H192 | 110.6° | 111.4° |
| C21 | C18 | N4 | 107.7° | 109.5° |
| C21 | C18 | H18 | 109.6° | 109.5° |
| C18 | C21 | N5 | 115.2° | 120.0° |
| C18 | C21 | O5 | 120.6° | 120.0° |
| N4 | C18 | H18 | 111.0° | 109.4° |
| C18 | N4 | C20 | 117.7° | 115.0° |
| S2 | C19 | H191 | 110.6° | 111.3° |
| S2 | C19 | H192 | 110.6° | 111.4° |
| C19 | S2 | C20 | 95.8° | 94.9° |
| H191 | C19 | H192 | 108.3° | 111.2° |
| N4 | C20 | S2 | 105.8° | 105.0° |
| N4 | C20 | H201 | 110.7° | 110.3° |
| N4 | C20 | H202 | 110.7° | 110.3° |
| S2 | C20 | H201 | 110.7° | 110.3° |
| S2 | C20 | H202 | 110.7° | 110.4° |
| H201 | C20 | H202 | 108.2° | 110.4° |
| N5 | C21 | O5 | 124.1° | 120.0° |
| C21 | N5 | C22 | 122.7° | 120.0° |
| C21 | N5 | HN5 | 118.6° | 120.0° |
| C23 | C22 | C24 | 110.4° | 109.5° |
| C23 | C22 | C25 | 106.9° | 109.4° |
| C23 | C22 | N5 | 111.8° | 109.5° |
| C22 | C23 | H231 | 109.5° | 109.4° |
| C22 | C23 | H232 | 109.5° | 109.5° |
| C22 | C23 | H233 | 109.4° | 109.5° |
| C24 | C22 | C25 | 109.9° | 109.5° |
| C24 | C22 | N5 | 110.7° | 109.5° |
| C22 | C24 | H241 | 109.5° | 109.4° |
| C22 | C24 | H242 | 109.4° | 109.5° |
| C22 | C24 | H243 | 109.5° | 109.5° |
| C25 | C22 | N5 | 106.9° | 109.5° |
| C22 | C25 | H251 | 109.5° | 109.5° |
| C22 | C25 | H252 | 109.5° | 109.5° |
| C22 | C25 | H253 | 109.5° | 109.5° |
| C22 | N5 | HN5 | 118.7° | 119.9° |
| H231 | C23 | H232 | 109.5° | 109.5° |
| H231 | C23 | H233 | 109.5° | 109.5° |
| H232 | C23 | H233 | 109.5° | 109.5° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H241 | C24 | H243 | 109.5° | 109.5° |
| H242 | C24 | H243 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.4° |
| H251 | C25 | H253 | 109.4° | 109.5° |
| H252 | C25 | H253 | 109.5° | 109.5° |
| N2 | C26 | H26 | 109.1° | 109.5° |
| C26 | N2 | HN2 | 120.2° | 120.0° |
| S1 | C27 | H271 | 109.5° | 109.4° |
| S1 | C27 | H272 | 109.4° | 109.5° |
| S1 | C27 | H273 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.4° |
| H271 | C27 | H273 | 109.4° | 109.5° |
| H272 | C27 | H273 | 109.5° | 109.5° |
| C29 | C28 | C33 | 118.4° | 120.0° |
| C28 | C29 | C30 | 120.2° | 120.0° |
| C28 | C29 | H29 | 119.9° | 120.1° |
| C28 | C33 | C32 | 120.9° | 120.0° |
| C28 | C33 | H33 | 119.6° | 120.0° |
| C30 | C29 | H29 | 119.9° | 120.0° |
| C29 | C30 | C31 | 121.0° | 120.0° |
| C29 | C30 | H30 | 119.5° | 120.0° |
| C31 | C30 | H30 | 119.5° | 120.0° |
| C30 | C31 | C32 | 118.7° | 120.0° |
| C30 | C31 | H31 | 120.6° | 120.0° |
| C32 | C31 | H31 | 120.7° | 120.0° |
| C31 | C32 | C33 | 120.8° | 120.0° |
| C31 | C32 | H32 | 119.6° | 120.0° |
| C33 | C32 | H32 | 119.6° | 120.0° |
| C32 | C33 | H33 | 119.6° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | N1 | H1 | 180.0° | 179.6° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | C6 | 180.0° | 179.9° |
| C2 | C1 | N1 | C5 | 0.4° | 0.1° |
| N1 | C1 | C2 | C3 | 0.1° | 0.1° |
| N1 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | N1 | C5 | C4 | 0.6° | 0.0° |
| C1 | N1 | C5 | H5 | 179.4° | 180.0° |
| H1 | C1 | C2 | C3 | 179.8° | 179.7° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | N1 | C5 | 179.6° | 179.7° |
| C2 | C3 | C4 | C6 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C2 | C3 | C6 | C7 | 179.8° | 180.0° |
| C2 | C3 | C6 | O1 | 0.3° | 0.0° |
| H2 | C2 | C3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C3 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | C9 | 179.9° | 180.0° |
| C3 | C4 | C5 | N1 | 0.5° | 0.0° |
| C3 | C4 | C5 | H5 | 179.5° | 180.0° |
| C4 | C3 | C6 | C7 | 0.1° | 0.0° |
| C4 | C3 | C6 | O1 | 179.7° | 180.0° |
| C3 | C4 | C9 | C8 | 0.0° | 0.0° |
| C3 | C4 | C9 | H9 | 180.0° | 180.0° |
| C6 | C3 | C4 | C5 | 179.8° | 180.0° |
| C6 | C3 | C4 | C9 | 0.1° | 0.0° |
| C3 | C6 | C7 | O1 | 179.5° | 180.0° |
| C3 | C6 | C7 | C8 | 0.1° | 0.0° |
| C3 | C6 | C7 | H7 | 179.9° | 180.0° |
| C3 | C6 | O1 | C10 | 152.5° | 180.0° |
| C4 | C5 | N1 | H5 | 180.0° | 180.0° |
| C5 | C4 | C9 | C8 | 179.9° | 180.0° |
| C5 | C4 | C9 | H9 | 0.1° | 0.0° |
| C9 | C4 | C5 | N1 | 179.6° | 180.0° |
| C9 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | C9 | C8 | C7 | 0.0° | 0.0° |
| C4 | C9 | C8 | H9 | 180.0° | 179.9° |
| C4 | C9 | C8 | H8 | 180.0° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.0° | 0.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| C7 | C6 | O1 | C10 | 27.0° | 0.0° |
| O1 | C6 | C7 | C8 | 179.6° | 180.0° |
| O1 | C6 | C7 | H7 | 0.4° | 0.0° |
| C6 | O1 | C10 | C11 | 169.0° | 180.0° |
| C6 | O1 | C10 | H101 | 71.0° | 60.0° |
| C6 | O1 | C10 | H102 | 49.0° | 60.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | H9 | 180.0° | 179.9° |
| H7 | C7 | C8 | C9 | 180.0° | 180.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| C11 | C10 | O1 | H101 | 120.0° | 119.9° |
| C11 | C10 | O1 | H102 | 120.0° | 120.0° |
| C11 | C10 | H101 | H102 | 120.4° | 120.0° |
| C10 | C11 | N2 | O3 | 178.6° | 180.0° |
| C10 | C11 | N2 | C26 | 173.4° | 180.0° |
| C10 | C11 | N2 | HN2 | 6.6° | 0.0° |
| O1 | C10 | H101 | H102 | 120.5° | 120.0° |
| O1 | C10 | C11 | N2 | 36.2° | 180.0° |
| O1 | C10 | C11 | O3 | 142.4° | 0.0° |
| H101 | C10 | C11 | N2 | 156.2° | 60.0° |
| H101 | C10 | C11 | O3 | 22.5° | 120.0° |
| H102 | C10 | C11 | N2 | 83.8° | 60.0° |
| H102 | C10 | C11 | O3 | 97.5° | 120.0° |
| C11 | N2 | C26 | C12 | 117.0° | 85.0° |
| C11 | N2 | C26 | C13 | 119.4° | 155.0° |
| C11 | N2 | C26 | HN2 | 180.0° | 180.0° |
| C11 | N2 | C26 | H26 | 0.8° | 35.0° |
| O3 | C11 | N2 | C26 | 8.0° | 0.0° |
| O3 | C11 | N2 | HN2 | 172.0° | 180.0° |
| C26 | C12 | S1 | H121 | 120.0° | 120.0° |
| C26 | C12 | S1 | H122 | 120.0° | 120.0° |
| C26 | C12 | H121 | H122 | 121.6° | 119.9° |
| C12 | C26 | C13 | N2 | 123.3° | 120.0° |
| C12 | C26 | C13 | H26 | 117.7° | 120.0° |
| C12 | C26 | C13 | N3 | 162.7° | 60.0° |
| C12 | C26 | C13 | O6 | 19.2° | 120.0° |
| C12 | C26 | N2 | H26 | 117.8° | 120.0° |
| C26 | C12 | S1 | C27 | 83.6° | 180.0° |
| C12 | C26 | N2 | HN2 | 63.0° | 95.0° |
| S1 | C12 | H121 | H122 | 121.7° | 120.0° |
| S1 | C12 | C26 | C13 | 71.3° | 180.0° |
| S1 | C12 | C26 | N2 | 166.0° | 60.0° |
| S1 | C12 | C26 | H26 | 47.1° | 60.0° |
| C12 | S1 | C27 | H271 | 180.0° | 60.0° |
| C12 | S1 | C27 | H272 | 60.0° | 60.0° |
| C12 | S1 | C27 | H273 | 60.0° | 180.0° |
| H121 | C12 | C26 | C13 | 168.6° | 60.0° |
| H121 | C12 | C26 | N2 | 46.0° | 60.1° |
| H121 | C12 | C26 | H26 | 72.9° | 179.9° |
| H121 | C12 | S1 | C27 | 36.4° | 60.0° |
| H122 | C12 | C26 | C13 | 48.6° | 60.0° |
| H122 | C12 | C26 | N2 | 74.0° | 180.0° |
| H122 | C12 | C26 | H26 | 167.1° | 60.0° |
| H122 | C12 | S1 | C27 | 156.5° | 60.0° |
| C26 | C13 | N3 | O6 | 178.1° | 180.0° |
| C26 | C13 | N3 | C14 | 176.0° | 180.0° |
| C13 | C26 | N2 | H26 | 118.6° | 120.0° |
| C13 | C26 | N2 | HN2 | 60.7° | 25.0° |
| C26 | C13 | N3 | HN3 | 4.0° | 0.0° |
| C13 | N3 | C14 | C15 | 107.1° | 155.0° |
| C13 | N3 | C14 | C16 | 126.7° | 85.1° |
| C13 | N3 | C14 | HN3 | 180.0° | 179.9° |
| C13 | N3 | C14 | H14 | 9.9° | 34.9° |
| N3 | C13 | C26 | N2 | 74.0° | 180.0° |
| N3 | C13 | C26 | H26 | 44.9° | 60.0° |
| O6 | C13 | N3 | C14 | 2.1° | 0.1° |
| O6 | C13 | C26 | N2 | 104.1° | 0.0° |
| O6 | C13 | C26 | H26 | 136.9° | 120.0° |
| O6 | C13 | N3 | HN3 | 177.9° | 180.0° |
| C15 | C14 | C16 | N3 | 123.5° | 120.0° |
| C15 | C14 | C16 | H14 | 116.5° | 120.0° |
| C15 | C14 | N3 | H14 | 116.9° | 120.0° |
| C14 | C15 | C17 | O2 | 117.2° | 120.0° |
| C14 | C15 | C17 | H15 | 120.4° | 120.0° |
| C14 | C15 | O2 | H15 | 120.3° | 120.0° |
| C15 | C14 | C16 | C28 | 179.9° | 175.0° |
| C15 | C14 | C16 | H161 | 59.9° | 65.0° |
| C15 | C14 | C16 | H162 | 60.1° | 55.0° |
| C14 | C15 | C17 | N4 | 90.6° | 70.2° |
| C14 | C15 | C17 | O4 | 88.6° | 109.9° |
| C15 | C14 | N3 | HN3 | 72.9° | 24.9° |
| C14 | C15 | O2 | HO2 | 107.5° | 60.0° |
| C16 | C14 | N3 | H14 | 116.9° | 120.0° |
| C16 | C14 | C15 | C17 | 72.1° | 66.1° |
| C16 | C14 | C15 | O2 | 45.5° | 53.9° |
| C16 | C14 | C15 | H15 | 167.9° | 173.9° |
| C14 | C16 | C28 | H161 | 120.0° | 120.0° |
| C14 | C16 | C28 | H162 | 120.0° | 120.0° |
| C14 | C16 | H161 | H162 | 118.8° | 120.1° |
| C14 | C16 | C28 | C29 | 100.5° | 90.0° |
| C14 | C16 | C28 | C33 | 79.4° | 90.3° |
| C16 | C14 | N3 | HN3 | 53.3° | 95.0° |
| N3 | C14 | C15 | C17 | 164.4° | 173.9° |
| N3 | C14 | C15 | O2 | 78.0° | 66.1° |
| N3 | C14 | C15 | H15 | 44.4° | 53.9° |
| N3 | C14 | C16 | C28 | 56.4° | 65.0° |
| N3 | C14 | C16 | H161 | 63.6° | 54.9° |
| N3 | C14 | C16 | H162 | 176.4° | 175.0° |
| H14 | C14 | C15 | C17 | 44.4° | 53.9° |
| H14 | C14 | C15 | O2 | 162.0° | 173.8° |
| H14 | C14 | C15 | H15 | 75.6° | 66.1° |
| H14 | C14 | C16 | C28 | 63.6° | 55.0° |
| H14 | C14 | C16 | H161 | 176.4° | 175.0° |
| H14 | C14 | C16 | H162 | 56.4° | 65.0° |
| H14 | C14 | N3 | HN3 | 170.1° | 145.0° |
| C17 | C15 | O2 | H15 | 119.9° | 120.0° |
| C15 | C17 | N4 | O4 | 179.1° | 180.0° |
| C15 | C17 | N4 | C18 | 171.1° | 174.9° |
| C15 | C17 | N4 | C20 | 2.5° | 5.2° |
| C17 | C15 | O2 | HO2 | 12.4° | 60.0° |
| O2 | C15 | C17 | N4 | 152.3° | 169.8° |
| O2 | C15 | C17 | O4 | 28.6° | 10.1° |
| H15 | C15 | C17 | N4 | 29.9° | 49.8° |
| H15 | C15 | C17 | O4 | 150.9° | 130.1° |
| H15 | C15 | O2 | HO2 | 132.2° | 180.0° |
| C28 | C16 | H161 | H162 | 118.8° | 119.9° |
| C16 | C28 | C29 | C33 | 179.8° | 179.8° |
| C16 | C28 | C29 | C30 | 179.9° | 180.0° |
| C16 | C28 | C29 | H29 | 0.1° | 0.0° |
| C16 | C28 | C33 | C32 | 179.6° | 179.8° |
| C16 | C28 | C33 | H33 | 0.4° | 0.1° |
| H161 | C16 | C28 | C29 | 19.5° | 30.0° |
| H161 | C16 | C28 | C33 | 160.7° | 149.7° |
| H162 | C16 | C28 | C29 | 139.5° | 150.0° |
| H162 | C16 | C28 | C33 | 40.6° | 29.8° |
| C17 | N4 | C18 | C19 | 172.4° | 149.2° |
| C17 | N4 | C18 | C21 | 66.1° | 29.2° |
| C17 | N4 | C18 | C20 | 173.9° | 180.0° |
| C17 | N4 | C18 | H18 | 53.9° | 90.8° |
| C17 | N4 | C20 | S2 | 172.3° | 175.9° |
| C17 | N4 | C20 | H201 | 67.8° | 65.2° |
| C17 | N4 | C20 | H202 | 52.3° | 57.0° |
| O4 | C17 | N4 | C18 | 8.0° | 5.1° |
| O4 | C17 | N4 | C20 | 178.4° | 174.8° |
| C19 | C18 | C21 | N4 | 120.5° | 120.1° |
| C19 | C18 | C21 | H18 | 118.6° | 120.0° |
| C19 | C18 | N4 | H18 | 118.6° | 120.0° |
| C18 | C19 | S2 | H191 | 120.0° | 117.6° |
| C18 | C19 | S2 | H192 | 120.0° | 117.7° |
| C18 | C19 | H191 | H192 | 121.4° | 124.8° |
| C19 | C18 | N4 | C20 | 13.7° | 30.7° |
| C18 | C19 | S2 | C20 | 20.1° | 33.1° |
| C19 | C18 | C21 | N5 | 92.7° | 93.0° |
| C19 | C18 | C21 | O5 | 87.4° | 86.9° |
| C21 | C18 | N4 | H18 | 120.0° | 120.0° |
| C21 | C18 | C19 | S2 | 97.5° | 160.4° |
| C21 | C18 | C19 | H191 | 22.5° | 42.8° |
| C21 | C18 | C19 | H192 | 142.5° | 82.0° |
| C21 | C18 | N4 | C20 | 107.7° | 150.8° |
| C18 | C21 | N5 | O5 | 179.9° | 179.9° |
| C18 | C21 | N5 | C22 | 170.7° | 180.0° |
| C18 | C21 | N5 | HN5 | 9.4° | 0.1° |
| N4 | C18 | C19 | S2 | 21.7° | 40.3° |
| N4 | C18 | C19 | H191 | 141.7° | 77.3° |
| N4 | C18 | C19 | H192 | 98.3° | 158.0° |
| C18 | N4 | C20 | S2 | 1.4° | 4.0° |
| C18 | N4 | C20 | H201 | 118.5° | 114.8° |
| C18 | N4 | C20 | H202 | 121.4° | 122.9° |
| N4 | C18 | C21 | N5 | 146.8° | 146.9° |
| N4 | C18 | C21 | O5 | 33.2° | 33.2° |
| H18 | C18 | C19 | S2 | 142.5° | 79.6° |
| H18 | C18 | C19 | H191 | 97.5° | 162.8° |
| H18 | C18 | C19 | H192 | 22.5° | 38.0° |
| H18 | C18 | N4 | C20 | 132.3° | 89.2° |
| H18 | C18 | C21 | N5 | 25.9° | 26.9° |
| H18 | C18 | C21 | O5 | 154.1° | 153.1° |
| S2 | C19 | H191 | H192 | 121.4° | 124.8° |
| C19 | S2 | C20 | N4 | 12.8° | 18.5° |
| C19 | S2 | C20 | H201 | 107.2° | 137.3° |
| C19 | S2 | C20 | H202 | 132.8° | 100.4° |
| H191 | C19 | S2 | C20 | 140.1° | 84.5° |
| H192 | C19 | S2 | C20 | 99.9° | 150.8° |
| N4 | C20 | S2 | H201 | 120.0° | 118.8° |
| N4 | C20 | S2 | H202 | 120.0° | 118.9° |
| N4 | C20 | H201 | H202 | 121.5° | 122.2° |
| S2 | C20 | H201 | H202 | 121.5° | 122.2° |
| C21 | N5 | C22 | C23 | 54.0° | 60.0° |
| C21 | N5 | C22 | C24 | 69.6° | 60.0° |
| C21 | N5 | C22 | C25 | 170.7° | 180.0° |
| C21 | N5 | C22 | HN5 | 180.0° | 179.9° |
| O5 | C21 | N5 | C22 | 9.3° | 0.1° |
| O5 | C21 | N5 | HN5 | 170.7° | 180.0° |
| C23 | C22 | C24 | C25 | 117.7° | 120.0° |
| C23 | C22 | C24 | N5 | 124.4° | 120.0° |
| C23 | C22 | C25 | N5 | 119.9° | 120.0° |
| C22 | C23 | H231 | H232 | 120.0° | 120.0° |
| C22 | C23 | H231 | H233 | 119.9° | 120.0° |
| C22 | C23 | H232 | H233 | 120.0° | 120.0° |
| C23 | C22 | C24 | H241 | 180.0° | 60.0° |
| C23 | C22 | C24 | H242 | 60.0° | 180.0° |
| C23 | C22 | C24 | H243 | 60.0° | 60.0° |
| C23 | C22 | C25 | H251 | 180.0° | 60.0° |
| C23 | C22 | C25 | H252 | 60.0° | 180.0° |
| C23 | C22 | C25 | H253 | 60.0° | 60.0° |
| C23 | C22 | N5 | HN5 | 126.0° | 119.9° |
| C24 | C22 | C25 | N5 | 120.2° | 120.0° |
| C24 | C22 | C23 | H231 | 180.0° | 60.0° |
| C24 | C22 | C23 | H232 | 60.0° | 180.0° |
| C24 | C22 | C23 | H233 | 60.0° | 60.0° |
| C22 | C24 | H241 | H242 | 120.0° | 120.0° |
| C22 | C24 | H241 | H243 | 120.0° | 120.0° |
| C22 | C24 | H242 | H243 | 120.0° | 120.0° |
| C24 | C22 | C25 | H251 | 60.1° | 180.0° |
| C24 | C22 | C25 | H252 | 59.9° | 60.0° |
| C24 | C22 | C25 | H253 | 179.9° | 60.0° |
| C24 | C22 | N5 | HN5 | 110.4° | 120.0° |
| C25 | C22 | C23 | H231 | 60.5° | 180.0° |
| C25 | C22 | C23 | H232 | 59.5° | 60.0° |
| C25 | C22 | C23 | H233 | 179.6° | 60.0° |
| C25 | C22 | C24 | H241 | 62.3° | 60.0° |
| C25 | C22 | C24 | H242 | 177.8° | 60.0° |
| C25 | C22 | C24 | H243 | 57.7° | 180.0° |
| C22 | C25 | H251 | H252 | 120.0° | 120.0° |
| C22 | C25 | H251 | H253 | 120.0° | 120.0° |
| C22 | C25 | H252 | H253 | 120.0° | 120.0° |
| C25 | C22 | N5 | HN5 | 9.3° | 0.0° |
| N5 | C22 | C23 | H231 | 56.2° | 60.0° |
| N5 | C22 | C23 | H232 | 176.2° | 60.0° |
| N5 | C22 | C23 | H233 | 63.8° | 180.0° |
| N5 | C22 | C24 | H241 | 55.6° | 180.0° |
| N5 | C22 | C24 | H242 | 64.4° | 60.0° |
| N5 | C22 | C24 | H243 | 175.6° | 60.0° |
| N5 | C22 | C25 | H251 | 60.1° | 60.0° |
| N5 | C22 | C25 | H252 | 179.9° | 60.0° |
| N5 | C22 | C25 | H253 | 59.9° | 180.0° |
| H231 | C23 | H232 | H233 | 120.0° | 120.0° |
| H241 | C24 | H242 | H243 | 120.0° | 120.0° |
| H251 | C25 | H252 | H253 | 120.0° | 120.0° |
| H26 | C26 | N2 | HN2 | 179.2° | 145.0° |
| S1 | C27 | H271 | H272 | 120.0° | 119.9° |
| S1 | C27 | H271 | H273 | 120.0° | 120.0° |
| S1 | C27 | H272 | H273 | 120.0° | 120.1° |
| H271 | C27 | H272 | H273 | 120.0° | 120.0° |
| C28 | C29 | C30 | H29 | 180.0° | 180.0° |
| C28 | C29 | C30 | C31 | 0.4° | 0.0° |
| C28 | C29 | C30 | H30 | 179.6° | 179.9° |
| C29 | C28 | C33 | C32 | 0.3° | 0.5° |
| C29 | C28 | C33 | H33 | 179.7° | 179.7° |
| C33 | C28 | C29 | C30 | 0.0° | 0.3° |
| C33 | C28 | C29 | H29 | 180.0° | 179.8° |
| C28 | C33 | C32 | C31 | 0.2° | 0.4° |
| C28 | C33 | C32 | H33 | 180.0° | 179.9° |
| C28 | C33 | C32 | H32 | 179.8° | 179.8° |
| C29 | C30 | C31 | H30 | 180.0° | 179.9° |
| C29 | C30 | C31 | C32 | 0.5° | 0.0° |
| C29 | C30 | C31 | H31 | 179.5° | 179.9° |
| H29 | C29 | C30 | C31 | 179.6° | 180.0° |
| H29 | C29 | C30 | H30 | 0.4° | 0.0° |
| C30 | C31 | C32 | H31 | 180.0° | 180.0° |
| C30 | C31 | C32 | C33 | 0.2° | 0.2° |
| C30 | C31 | C32 | H32 | 179.8° | 180.0° |
| H30 | C30 | C31 | C32 | 179.5° | 180.0° |
| H30 | C30 | C31 | H31 | 0.5° | 0.0° |
| C31 | C32 | C33 | H32 | 180.0° | 179.8° |
| C31 | C32 | C33 | H33 | 179.8° | 179.7° |
| H31 | C31 | C32 | C33 | 179.8° | 179.9° |
| H31 | C31 | C32 | H32 | 0.2° | 0.0° |
| H32 | C32 | C33 | H33 | 0.2° | 0.1° |
