7F1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | N01 | sing | 1.47Å | 1.47Å | |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C01 | C05 | sing | 1.53Å | 1.54Å | |
| N01 | C14 | sing | 1.35Å | 1.49Å | |
| O01 | S01 | doub | 1.42Å | 1.46Å | |
| S01 | O02 | doub | 1.42Å | 1.46Å | |
| S01 | C03 | sing | 1.76Å | 1.84Å | |
| S01 | C04 | sing | 1.81Å | 1.84Å | |
| C02 | C03 | doub | 1.31Å | 1.55Å | |
| N02 | C08 | sing | 1.38Å | 1.44Å | Aromatic |
| N02 | C09 | sing | 1.37Å | 1.38Å | Aromatic |
| N03 | C15 | sing | 1.47Å | 1.46Å | |
| N03 | C20 | sing | 1.35Å | 1.49Å | |
| O03 | C14 | doub | 1.21Å | 1.19Å | |
| N04 | C21 | sing | 1.47Å | 1.45Å | |
| N04 | C29 | sing | 1.35Å | 1.48Å | |
| O04 | C20 | doub | 1.21Å | 1.18Å | |
| C05 | C06 | sing | 1.51Å | 1.57Å | |
| N05 | C26 | sing | 1.47Å | 1.34Å | |
| N05 | C27 | sing | 1.47Å | 1.33Å | |
| N05 | C28 | sing | 1.47Å | 1.32Å | |
| O05 | C24 | sing | 1.43Å | 1.43Å | |
| O05 | C25 | sing | 1.43Å | 1.41Å | |
| C06 | C07 | sing | 1.47Å | 1.47Å | Aromatic |
| C06 | C09 | doub | 1.34Å | 1.35Å | Aromatic |
| N06 | C31 | sing | 1.38Å | 1.45Å | Aromatic |
| N06 | C32 | sing | 1.37Å | 1.39Å | Aromatic |
| O06 | C29 | doub | 1.21Å | 1.18Å | |
| C07 | C08 | sing | 1.41Å | 1.45Å | Aromatic |
| C07 | C10 | doub | 1.40Å | 1.36Å | Aromatic |
| C08 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.37Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.41Å | Aromatic |
| C14 | C15 | sing | 1.51Å | 1.55Å | |
| C15 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.54Å | |
| C17 | C18 | sing | 1.53Å | 1.54Å | |
| C17 | C19 | sing | 1.53Å | 1.56Å | |
| C20 | C21 | sing | 1.51Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.54Å | |
| C22 | C23 | sing | 1.51Å | 1.57Å | |
| C23 | C30 | sing | 1.47Å | 1.47Å | Aromatic |
| C23 | C32 | doub | 1.34Å | 1.35Å | Aromatic |
| C24 | C27 | sing | 1.53Å | 1.55Å | |
| C25 | C26 | sing | 1.53Å | 1.55Å | |
| C28 | C29 | sing | 1.51Å | 1.55Å | |
| C30 | C31 | sing | 1.41Å | 1.44Å | Aromatic |
| C30 | C33 | doub | 1.40Å | 1.37Å | Aromatic |
| C31 | C36 | doub | 1.39Å | 1.40Å | Aromatic |
| C33 | C34 | sing | 1.37Å | 1.41Å | Aromatic |
| C34 | C35 | doub | 1.39Å | 1.42Å | Aromatic |
| C35 | C36 | sing | 1.38Å | 1.42Å | Aromatic |
| C01 | H01 | sing | 1.09Å | 1.10Å | |
| N01 | H1 | sing | 0.97Å | 1.00Å | |
| C02 | H2 | sing | 1.08Å | 1.08Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | sing | 1.09Å | 1.10Å | |
| C03 | H3 | sing | 1.08Å | 1.08Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C09 | H09 | sing | 1.08Å | 1.08Å | |
| N03 | H03 | sing | 0.97Å | 1.00Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| N04 | H04 | sing | 0.97Å | 1.00Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C27 | H271 | sing | 1.09Å | 1.10Å | |
| C27 | H272 | sing | 1.09Å | 1.10Å | |
| C28 | H281 | sing | 1.09Å | 1.10Å | |
| C28 | H282 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| N06 | H06 | sing | 0.97Å | 1.00Å | |
| C32 | H32 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H183 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N01 | C01 | C02 | 109.3° | 109.4° |
| N01 | C01 | C05 | 109.1° | 109.5° |
| C01 | N01 | C14 | 120.4° | 120.0° |
| N01 | C01 | H01 | 110.3° | 109.4° |
| C01 | N01 | H1 | 119.8° | 120.0° |
| C02 | C01 | C05 | 109.2° | 109.5° |
| C01 | C02 | C03 | 113.0° | 120.0° |
| C02 | C01 | H01 | 109.5° | 109.5° |
| C01 | C02 | H2 | 123.5° | 120.0° |
| C01 | C05 | C06 | 110.1° | 109.4° |
| C05 | C01 | H01 | 109.4° | 109.5° |
| C01 | C05 | H051 | 109.3° | 109.5° |
| C01 | C05 | H052 | 109.3° | 109.5° |
| N01 | C14 | O03 | 120.1° | 120.0° |
| N01 | C14 | C15 | 119.9° | 120.0° |
| C14 | N01 | H1 | 119.8° | 120.0° |
| O01 | S01 | O02 | 101.3° | 121.0° |
| O01 | S01 | C03 | 111.3° | 104.3° |
| O01 | S01 | C04 | 111.2° | 110.5° |
| O02 | S01 | C03 | 111.3° | 104.3° |
| O02 | S01 | C04 | 111.3° | 110.5° |
| C03 | S01 | C04 | 110.3° | 104.5° |
| S01 | C03 | C02 | 109.6° | 120.0° |
| S01 | C03 | H3 | 125.2° | 120.0° |
| S01 | C04 | H041 | 109.5° | 109.5° |
| S01 | C04 | H042 | 109.4° | 109.5° |
| S01 | C04 | H043 | 109.5° | 109.5° |
| C03 | C02 | H2 | 123.5° | 120.0° |
| C02 | C03 | H3 | 125.2° | 120.0° |
| C08 | N02 | C09 | 114.4° | 109.9° |
| N02 | C08 | C07 | 104.0° | 107.2° |
| N02 | C08 | C13 | 137.3° | 133.5° |
| C08 | N02 | H02 | 122.8° | 125.1° |
| N02 | C09 | C06 | 103.9° | 109.9° |
| C09 | N02 | H02 | 122.8° | 125.0° |
| N02 | C09 | H09 | 128.1° | 125.1° |
| C15 | N03 | C20 | 120.0° | 120.0° |
| N03 | C15 | C14 | 109.7° | 109.5° |
| N03 | C15 | C16 | 109.5° | 109.5° |
| C15 | N03 | H03 | 120.0° | 119.9° |
| N03 | C15 | H15 | 110.0° | 109.5° |
| N03 | C20 | O04 | 120.0° | 120.0° |
| N03 | C20 | C21 | 120.0° | 120.0° |
| C20 | N03 | H03 | 120.0° | 120.0° |
| O03 | C14 | C15 | 120.0° | 120.0° |
| C21 | N04 | C29 | 121.4° | 120.0° |
| N04 | C21 | C20 | 109.9° | 109.5° |
| N04 | C21 | C22 | 109.0° | 109.5° |
| C21 | N04 | H04 | 119.3° | 120.0° |
| N04 | C21 | H21 | 110.5° | 109.4° |
| N04 | C29 | O06 | 120.4° | 120.0° |
| N04 | C29 | C28 | 119.5° | 120.0° |
| C29 | N04 | H04 | 119.3° | 120.1° |
| O04 | C20 | C21 | 120.0° | 120.0° |
| C05 | C06 | C07 | 122.9° | 126.5° |
| C05 | C06 | C09 | 123.4° | 126.5° |
| C06 | C05 | H051 | 109.3° | 109.5° |
| C06 | C05 | H052 | 109.3° | 109.4° |
| C26 | N05 | C27 | 116.8° | 110.7° |
| C26 | N05 | C28 | 109.8° | 111.0° |
| N05 | C26 | C25 | 108.8° | 109.3° |
| N05 | C26 | H261 | 109.6° | 109.5° |
| N05 | C26 | H262 | 109.6° | 109.5° |
| C27 | N05 | C28 | 109.4° | 111.0° |
| N05 | C27 | C24 | 108.8° | 109.2° |
| N05 | C27 | H271 | 109.6° | 109.5° |
| N05 | C27 | H272 | 109.6° | 109.5° |
| N05 | C28 | C29 | 109.7° | 109.5° |
| N05 | C28 | H281 | 109.4° | 109.4° |
| N05 | C28 | H282 | 109.4° | 109.5° |
| C24 | O05 | C25 | 120.2° | 113.7° |
| O05 | C24 | C27 | 109.3° | 109.2° |
| O05 | C24 | H241 | 109.5° | 109.5° |
| O05 | C24 | H242 | 109.5° | 109.5° |
| O05 | C25 | C26 | 109.3° | 109.3° |
| O05 | C25 | H251 | 109.5° | 109.5° |
| O05 | C25 | H252 | 109.5° | 109.5° |
| C07 | C06 | C09 | 113.7° | 107.0° |
| C06 | C07 | C08 | 104.0° | 106.0° |
| C06 | C07 | C10 | 134.4° | 134.0° |
| C06 | C09 | H09 | 128.1° | 125.0° |
| C31 | N06 | C32 | 113.2° | 109.9° |
| N06 | C31 | C30 | 104.5° | 107.2° |
| N06 | C31 | C36 | 136.6° | 133.5° |
| C31 | N06 | H06 | 123.4° | 125.1° |
| N06 | C32 | C23 | 104.3° | 109.9° |
| C32 | N06 | H06 | 123.4° | 125.0° |
| N06 | C32 | H32 | 127.8° | 125.0° |
| O06 | C29 | C28 | 120.1° | 120.0° |
| C08 | C07 | C10 | 121.5° | 119.9° |
| C07 | C08 | C13 | 118.7° | 119.3° |
| C07 | C10 | C11 | 119.8° | 119.8° |
| C07 | C10 | H10 | 120.1° | 120.1° |
| C08 | C13 | C12 | 119.8° | 119.8° |
| C08 | C13 | H13 | 120.1° | 120.1° |
| C10 | C11 | C12 | 119.9° | 120.6° |
| C11 | C10 | H10 | 120.1° | 120.1° |
| C10 | C11 | H11 | 120.1° | 119.7° |
| C11 | C12 | C13 | 120.2° | 120.7° |
| C12 | C11 | H11 | 120.0° | 119.7° |
| C11 | C12 | H12 | 119.9° | 119.7° |
| C12 | C13 | H13 | 120.1° | 120.1° |
| C13 | C12 | H12 | 119.9° | 119.6° |
| C14 | C15 | C16 | 109.5° | 109.4° |
| C14 | C15 | H15 | 108.9° | 109.5° |
| C15 | C16 | C17 | 109.5° | 109.4° |
| C16 | C15 | H15 | 109.2° | 109.5° |
| C15 | C16 | H161 | 109.4° | 109.5° |
| C15 | C16 | H162 | 109.5° | 109.5° |
| C16 | C17 | C18 | 109.5° | 109.5° |
| C16 | C17 | C19 | 109.6° | 109.5° |
| C17 | C16 | H161 | 109.5° | 109.4° |
| C17 | C16 | H162 | 109.5° | 109.5° |
| C16 | C17 | H17 | 109.5° | 109.5° |
| C18 | C17 | C19 | 109.5° | 109.4° |
| C18 | C17 | H17 | 109.5° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.4° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.4° |
| C19 | C17 | H17 | 109.2° | 109.4° |
| C17 | C19 | H191 | 109.5° | 109.4° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.4° | 109.5° |
| C20 | C21 | C22 | 109.1° | 109.5° |
| C20 | C21 | H21 | 109.2° | 109.5° |
| C21 | C22 | C23 | 109.9° | 109.5° |
| C22 | C21 | H21 | 109.2° | 109.5° |
| C21 | C22 | H221 | 109.4° | 109.5° |
| C21 | C22 | H222 | 109.4° | 109.5° |
| C22 | C23 | C30 | 123.0° | 126.5° |
| C22 | C23 | C32 | 123.3° | 126.5° |
| C23 | C22 | H221 | 109.4° | 109.4° |
| C23 | C22 | H222 | 109.3° | 109.5° |
| C30 | C23 | C32 | 113.7° | 107.0° |
| C23 | C30 | C31 | 104.3° | 106.0° |
| C23 | C30 | C33 | 134.0° | 134.0° |
| C23 | C32 | H32 | 127.8° | 125.0° |
| C24 | C27 | H271 | 109.6° | 109.5° |
| C24 | C27 | H272 | 109.7° | 109.5° |
| C27 | C24 | H241 | 109.5° | 109.5° |
| C27 | C24 | H242 | 109.5° | 109.6° |
| C25 | C26 | H261 | 109.7° | 109.5° |
| C25 | C26 | H262 | 109.6° | 109.6° |
| C26 | C25 | H251 | 109.5° | 109.5° |
| C26 | C25 | H252 | 109.5° | 109.5° |
| C29 | C28 | H281 | 109.4° | 109.5° |
| C29 | C28 | H282 | 109.4° | 109.5° |
| C31 | C30 | C33 | 121.7° | 119.9° |
| C30 | C31 | C36 | 118.9° | 119.3° |
| C30 | C33 | C34 | 119.6° | 119.8° |
| C30 | C33 | H33 | 120.2° | 120.1° |
| C31 | C36 | C35 | 119.4° | 119.8° |
| C31 | C36 | H36 | 120.3° | 120.1° |
| C33 | C34 | C35 | 119.9° | 120.5° |
| C34 | C33 | H33 | 120.2° | 120.1° |
| C33 | C34 | H34 | 120.0° | 119.8° |
| C34 | C35 | C36 | 120.5° | 120.7° |
| C35 | C34 | H34 | 120.0° | 119.8° |
| C34 | C35 | H35 | 119.8° | 119.7° |
| C35 | C36 | H36 | 120.3° | 120.1° |
| C36 | C35 | H35 | 119.8° | 119.6° |
| H051 | C05 | H052 | 109.4° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.5° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H042 | C04 | H043 | 109.5° | 109.4° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H271 | C27 | H272 | 109.5° | 109.6° |
| H281 | C28 | H282 | 109.5° | 109.4° |
| H241 | C24 | H242 | 109.5° | 109.5° |
| H251 | C25 | H252 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.5° |
| H182 | C18 | H183 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.4° | 109.4° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
| H221 | C22 | H222 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N01 | C01 | C02 | C05 | 119.3° | 120.0° |
| N01 | C01 | C02 | H01 | 120.9° | 119.9° |
| N01 | C01 | C05 | H01 | 120.8° | 120.0° |
| C01 | N01 | C14 | H1 | 180.0° | 179.9° |
| N01 | C01 | C02 | C03 | 54.2° | 4.9° |
| C01 | N01 | C14 | O03 | 0.1° | 0.1° |
| N01 | C01 | C05 | C06 | 78.5° | 65.0° |
| C01 | N01 | C14 | C15 | 179.9° | 180.0° |
| N01 | C01 | C02 | H2 | 125.8° | 175.0° |
| N01 | C01 | C05 | H051 | 41.6° | 55.0° |
| N01 | C01 | C05 | H052 | 161.4° | 175.0° |
| C02 | C01 | C05 | H01 | 119.8° | 120.0° |
| C02 | C01 | N01 | C14 | 80.3° | 85.0° |
| C01 | C02 | C03 | S01 | 154.0° | 180.0° |
| C01 | C02 | C03 | H2 | 180.0° | 179.9° |
| C02 | C01 | C05 | C06 | 162.1° | 175.0° |
| C02 | C01 | N01 | H1 | 99.7° | 95.1° |
| C02 | C01 | C05 | H051 | 77.8° | 65.0° |
| C02 | C01 | C05 | H052 | 42.0° | 55.1° |
| C01 | C02 | C03 | H3 | 26.0° | 0.1° |
| C05 | C01 | N01 | C14 | 160.3° | 155.0° |
| C05 | C01 | C02 | C03 | 173.5° | 124.9° |
| C01 | C05 | C06 | H051 | 120.1° | 120.0° |
| C01 | C05 | C06 | H052 | 120.1° | 120.0° |
| C01 | C05 | C06 | C07 | 176.6° | 85.0° |
| C01 | C05 | C06 | C09 | 3.6° | 95.1° |
| C05 | C01 | N01 | H1 | 19.7° | 24.9° |
| C05 | C01 | C02 | H2 | 6.5° | 55.0° |
| C01 | C05 | H051 | H052 | 119.7° | 120.1° |
| N01 | C14 | C15 | N03 | 119.3° | 180.0° |
| N01 | C14 | O03 | C15 | 179.9° | 180.0° |
| N01 | C14 | C15 | C16 | 120.5° | 60.0° |
| C14 | N01 | C01 | H01 | 40.1° | 35.0° |
| N01 | C14 | C15 | H15 | 1.1° | 60.0° |
| O01 | S01 | O02 | C03 | 118.4° | 116.8° |
| O01 | S01 | O02 | C04 | 118.2° | 131.5° |
| O01 | S01 | C03 | C04 | 123.9° | 116.1° |
| O01 | S01 | C03 | C02 | 69.3° | 128.9° |
| O01 | S01 | C03 | H3 | 110.6° | 51.1° |
| O01 | S01 | C04 | H041 | 180.0° | 68.3° |
| O01 | S01 | C04 | H042 | 60.0° | 171.6° |
| O01 | S01 | C04 | H043 | 60.0° | 51.7° |
| O02 | S01 | C03 | C04 | 124.0° | 116.1° |
| O02 | S01 | C03 | C02 | 42.8° | 1.0° |
| O02 | S01 | C03 | H3 | 137.2° | 178.9° |
| O02 | S01 | C04 | H041 | 67.9° | 68.4° |
| O02 | S01 | C04 | H042 | 172.0° | 51.6° |
| O02 | S01 | C04 | H043 | 52.1° | 171.6° |
| S01 | C03 | C02 | H3 | 180.0° | 179.9° |
| S01 | C03 | C02 | H2 | 26.0° | 0.1° |
| C03 | S01 | C04 | H041 | 56.1° | 180.0° |
| C03 | S01 | C04 | H042 | 64.0° | 60.0° |
| C03 | S01 | C04 | H043 | 176.0° | 60.0° |
| C04 | S01 | C03 | C02 | 166.8° | 115.0° |
| C04 | S01 | C03 | H3 | 13.2° | 65.0° |
| S01 | C04 | H041 | H042 | 120.0° | 120.0° |
| S01 | C04 | H041 | H043 | 120.0° | 120.0° |
| S01 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C02 | C01 | H01 | 66.8° | 115.0° |
| C08 | N02 | C09 | H02 | 180.0° | 179.6° |
| N02 | C08 | C07 | C06 | 0.1° | 0.0° |
| C08 | N02 | C09 | C06 | 0.0° | 0.0° |
| N02 | C08 | C07 | C13 | 180.0° | 180.0° |
| N02 | C08 | C07 | C10 | 179.9° | 179.9° |
| N02 | C08 | C13 | C12 | 180.0° | 179.9° |
| C08 | N02 | C09 | H09 | 180.0° | 179.9° |
| N02 | C08 | C13 | H13 | 0.0° | 0.0° |
| N02 | C09 | C06 | C05 | 179.9° | 179.9° |
| N02 | C09 | C06 | C07 | 0.1° | 0.0° |
| N02 | C09 | C06 | H09 | 180.0° | 179.9° |
| C09 | N02 | C08 | C07 | 0.1° | 0.0° |
| C09 | N02 | C08 | C13 | 180.0° | 180.0° |
| C15 | N03 | C20 | H03 | 180.0° | 180.0° |
| N03 | C15 | C14 | O03 | 60.6° | 0.0° |
| C15 | N03 | C20 | O04 | 0.0° | 0.0° |
| N03 | C15 | C14 | C16 | 120.2° | 120.0° |
| N03 | C15 | C14 | H15 | 120.4° | 120.0° |
| N03 | C15 | C16 | H15 | 120.6° | 120.0° |
| N03 | C15 | C16 | C17 | 124.0° | 65.0° |
| C15 | N03 | C20 | C21 | 180.0° | 180.0° |
| N03 | C15 | C16 | H161 | 4.0° | 55.0° |
| N03 | C15 | C16 | H162 | 115.9° | 175.0° |
| N03 | C20 | C21 | N04 | 157.6° | 180.0° |
| N03 | C20 | O04 | C21 | 180.0° | 180.0° |
| C20 | N03 | C15 | C14 | 137.9° | 155.0° |
| C20 | N03 | C15 | C16 | 101.9° | 85.0° |
| N03 | C20 | C21 | C22 | 82.9° | 60.0° |
| C20 | N03 | C15 | H15 | 18.1° | 35.0° |
| N03 | C20 | C21 | H21 | 36.3° | 60.1° |
| O03 | C14 | C15 | C16 | 59.6° | 120.0° |
| O03 | C14 | N01 | H1 | 179.9° | 180.0° |
| O03 | C14 | C15 | H15 | 179.0° | 120.0° |
| C21 | N04 | C29 | H04 | 180.0° | 180.0° |
| N04 | C21 | C20 | O04 | 22.4° | 0.0° |
| C21 | N04 | C29 | O06 | 0.1° | 0.1° |
| N04 | C21 | C20 | C22 | 119.5° | 120.0° |
| N04 | C21 | C20 | H21 | 121.3° | 119.9° |
| N04 | C21 | C22 | H21 | 120.8° | 120.0° |
| N04 | C21 | C22 | C23 | 57.0° | 65.0° |
| C21 | N04 | C29 | C28 | 180.0° | 180.0° |
| N04 | C21 | C22 | H221 | 63.1° | 55.0° |
| N04 | C21 | C22 | H222 | 177.0° | 175.0° |
| N04 | C29 | C28 | N05 | 123.6° | 179.9° |
| N04 | C29 | O06 | C28 | 179.9° | 179.9° |
| C29 | N04 | C21 | C20 | 43.1° | 155.0° |
| C29 | N04 | C21 | C22 | 162.7° | 85.0° |
| C29 | N04 | C21 | H21 | 77.4° | 35.0° |
| N04 | C29 | C28 | H281 | 116.4° | 60.0° |
| N04 | C29 | C28 | H282 | 3.6° | 60.0° |
| O04 | C20 | C21 | C22 | 97.1° | 120.0° |
| O04 | C20 | N03 | H03 | 180.0° | 180.0° |
| O04 | C20 | C21 | H21 | 143.7° | 119.9° |
| C05 | C06 | C07 | C09 | 179.8° | 179.9° |
| C05 | C06 | C07 | C08 | 179.9° | 180.0° |
| C05 | C06 | C07 | C10 | 0.3° | 0.0° |
| C06 | C05 | C01 | H01 | 42.3° | 55.0° |
| C06 | C05 | H051 | H052 | 119.7° | 120.0° |
| C05 | C06 | C09 | H09 | 0.1° | 0.2° |
| C26 | N05 | C27 | C28 | 125.4° | 123.8° |
| N05 | C26 | C25 | O05 | 8.2° | 56.8° |
| C26 | N05 | C27 | C24 | 64.9° | 58.7° |
| N05 | C26 | C25 | H261 | 119.9° | 119.9° |
| N05 | C26 | C25 | H262 | 119.9° | 120.0° |
| C26 | N05 | C28 | C29 | 116.8° | 170.0° |
| N05 | C26 | H261 | H262 | 120.3° | 120.1° |
| C26 | N05 | C27 | H271 | 175.2° | 178.5° |
| C26 | N05 | C27 | H272 | 55.0° | 61.3° |
| C26 | N05 | C28 | H281 | 3.3° | 50.0° |
| C26 | N05 | C28 | H282 | 123.2° | 70.0° |
| N05 | C26 | C25 | H251 | 111.7° | 63.1° |
| N05 | C26 | C25 | H252 | 128.2° | 176.8° |
| N05 | C27 | C24 | O05 | 9.4° | 56.9° |
| N05 | C27 | C24 | H271 | 119.9° | 119.9° |
| N05 | C27 | C24 | H272 | 119.9° | 119.9° |
| C27 | N05 | C26 | C25 | 64.4° | 58.6° |
| C27 | N05 | C28 | C29 | 113.9° | 66.4° |
| C27 | N05 | C26 | H261 | 55.5° | 61.3° |
| C27 | N05 | C26 | H262 | 175.7° | 178.6° |
| N05 | C27 | H271 | H272 | 120.3° | 120.1° |
| C27 | N05 | C28 | H281 | 126.1° | 173.6° |
| C27 | N05 | C28 | H282 | 6.2° | 53.6° |
| N05 | C27 | C24 | H241 | 129.3° | 176.8° |
| N05 | C27 | C24 | H242 | 110.6° | 63.1° |
| N05 | C28 | C29 | O06 | 56.5° | 0.0° |
| C28 | N05 | C27 | C24 | 169.6° | 177.6° |
| C28 | N05 | C26 | C25 | 170.3° | 177.7° |
| N05 | C28 | C29 | H281 | 120.0° | 120.0° |
| N05 | C28 | C29 | H282 | 120.0° | 120.0° |
| C28 | N05 | C26 | H261 | 69.8° | 62.4° |
| C28 | N05 | C26 | H262 | 50.4° | 57.7° |
| C28 | N05 | C27 | H271 | 49.7° | 57.7° |
| C28 | N05 | C27 | H272 | 70.5° | 62.4° |
| N05 | C28 | H281 | H282 | 119.9° | 120.0° |
| O05 | C24 | C27 | H241 | 120.0° | 119.9° |
| O05 | C24 | C27 | H242 | 120.0° | 120.0° |
| C24 | O05 | C25 | C26 | 42.3° | 58.7° |
| O05 | C24 | C27 | H271 | 129.3° | 176.8° |
| O05 | C24 | C27 | H272 | 110.5° | 63.0° |
| O05 | C24 | H241 | H242 | 120.0° | 120.1° |
| C24 | O05 | C25 | H251 | 162.3° | 61.2° |
| C24 | O05 | C25 | H252 | 77.7° | 178.7° |
| C25 | O05 | C24 | C27 | 41.9° | 58.7° |
| O05 | C25 | C26 | H251 | 120.0° | 119.9° |
| O05 | C25 | C26 | H252 | 119.9° | 120.0° |
| O05 | C25 | C26 | H261 | 111.7° | 63.1° |
| O05 | C25 | C26 | H262 | 128.1° | 176.8° |
| C25 | O05 | C24 | H241 | 78.1° | 178.6° |
| C25 | O05 | C24 | H242 | 161.9° | 61.3° |
| O05 | C25 | H251 | H252 | 120.1° | 120.1° |
| C06 | C07 | C08 | C10 | 179.8° | 179.9° |
| C06 | C07 | C08 | C13 | 179.9° | 180.0° |
| C06 | C07 | C10 | C11 | 179.9° | 179.9° |
| C07 | C06 | C05 | H051 | 56.5° | 35.0° |
| C07 | C06 | C05 | H052 | 63.3° | 155.0° |
| C07 | C06 | C09 | H09 | 179.9° | 179.9° |
| C06 | C07 | C10 | H10 | 0.1° | 0.1° |
| C09 | C06 | C07 | C08 | 0.1° | 0.0° |
| C09 | C06 | C07 | C10 | 179.9° | 179.9° |
| C09 | C06 | C05 | H051 | 123.7° | 144.9° |
| C09 | C06 | C05 | H052 | 116.5° | 24.9° |
| C06 | C09 | N02 | H02 | 180.0° | 179.7° |
| C31 | N06 | C32 | H06 | 180.0° | 179.8° |
| N06 | C31 | C30 | C23 | 0.1° | 0.0° |
| C31 | N06 | C32 | C23 | 0.1° | 0.0° |
| N06 | C31 | C30 | C36 | 180.0° | 180.0° |
| N06 | C31 | C30 | C33 | 179.9° | 179.9° |
| N06 | C31 | C36 | C35 | 180.0° | 180.0° |
| C31 | N06 | C32 | H32 | 179.9° | 179.9° |
| N06 | C31 | C36 | H36 | 0.0° | 0.0° |
| N06 | C32 | C23 | C22 | 179.9° | 180.0° |
| N06 | C32 | C23 | C30 | 0.2° | 0.0° |
| N06 | C32 | C23 | H32 | 180.0° | 179.9° |
| C32 | N06 | C31 | C30 | 0.0° | 0.0° |
| C32 | N06 | C31 | C36 | 180.0° | 180.0° |
| O06 | C29 | N04 | H04 | 179.9° | 179.9° |
| O06 | C29 | C28 | H281 | 63.5° | 119.9° |
| O06 | C29 | C28 | H282 | 176.6° | 120.1° |
| C08 | C07 | C10 | C11 | 0.1° | 0.0° |
| C07 | C08 | C13 | C12 | 0.1° | 0.0° |
| C07 | C08 | N02 | H02 | 179.9° | 179.7° |
| C08 | C07 | C10 | H10 | 179.9° | 180.0° |
| C07 | C08 | C13 | H13 | 180.0° | 180.0° |
| C10 | C07 | C08 | C13 | 0.1° | 0.1° |
| C07 | C10 | C11 | H10 | 180.0° | 179.9° |
| C07 | C10 | C11 | C12 | 0.1° | 0.1° |
| C07 | C10 | C11 | H11 | 179.9° | 180.0° |
| C08 | C13 | C12 | C11 | 0.0° | 0.1° |
| C08 | C13 | C12 | H13 | 180.0° | 180.0° |
| C13 | C08 | N02 | H02 | 0.0° | 0.4° |
| C08 | C13 | C12 | H12 | 180.0° | 179.9° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.0° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C12 | C11 | C10 | H10 | 179.9° | 179.9° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C13 | C12 | C11 | H11 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 119.1° | 120.0° |
| C14 | C15 | C16 | C17 | 115.6° | 175.0° |
| C15 | C14 | N01 | H1 | 0.1° | 0.0° |
| C14 | C15 | N03 | H03 | 42.1° | 25.0° |
| C14 | C15 | C16 | H161 | 124.4° | 65.0° |
| C14 | C15 | C16 | H162 | 4.4° | 55.0° |
| C15 | C16 | C17 | H161 | 120.0° | 120.0° |
| C15 | C16 | C17 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | C18 | 101.3° | 175.0° |
| C15 | C16 | C17 | C19 | 138.6° | 65.0° |
| C16 | C15 | N03 | H03 | 78.1° | 94.9° |
| C15 | C16 | H161 | H162 | 120.0° | 120.0° |
| C15 | C16 | C17 | H17 | 18.8° | 55.0° |
| C16 | C17 | C18 | C19 | 120.2° | 120.0° |
| C16 | C17 | C18 | H17 | 120.1° | 120.1° |
| C16 | C17 | C19 | H17 | 120.0° | 120.0° |
| C17 | C16 | C15 | H15 | 3.5° | 55.0° |
| C17 | C16 | H161 | H162 | 120.0° | 120.0° |
| C16 | C17 | C18 | H181 | 180.0° | 60.0° |
| C16 | C17 | C18 | H182 | 60.0° | 180.0° |
| C16 | C17 | C18 | H183 | 60.0° | 60.0° |
| C16 | C17 | C19 | H191 | 180.0° | 60.0° |
| C16 | C17 | C19 | H192 | 60.0° | 180.0° |
| C16 | C17 | C19 | H193 | 60.0° | 60.0° |
| C18 | C17 | C19 | H17 | 119.9° | 120.0° |
| C18 | C17 | C16 | H161 | 138.7° | 55.0° |
| C18 | C17 | C16 | H162 | 18.7° | 65.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.0° |
| C17 | C18 | H181 | H183 | 120.0° | 119.9° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | C19 | H191 | 59.9° | 179.9° |
| C18 | C17 | C19 | H192 | 179.9° | 60.0° |
| C18 | C17 | C19 | H193 | 60.1° | 60.0° |
| C19 | C17 | C16 | H161 | 18.6° | 175.0° |
| C19 | C17 | C16 | H162 | 101.4° | 55.0° |
| C19 | C17 | C18 | H181 | 59.8° | 60.1° |
| C19 | C17 | C18 | H182 | 60.2° | 60.0° |
| C19 | C17 | C18 | H183 | 179.8° | 180.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 120.0° |
| C20 | C21 | C22 | H21 | 119.2° | 120.0° |
| C20 | C21 | C22 | C23 | 177.0° | 175.0° |
| C21 | C20 | N03 | H03 | 0.1° | 0.0° |
| C20 | C21 | N04 | H04 | 136.9° | 25.0° |
| C20 | C21 | C22 | H221 | 56.9° | 65.0° |
| C20 | C21 | C22 | H222 | 63.0° | 55.0° |
| C21 | C22 | C23 | H221 | 120.1° | 120.0° |
| C21 | C22 | C23 | H222 | 120.1° | 120.1° |
| C21 | C22 | C23 | C30 | 175.5° | 85.0° |
| C21 | C22 | C23 | C32 | 4.2° | 95.1° |
| C22 | C21 | N04 | H04 | 17.4° | 95.0° |
| C21 | C22 | H221 | H222 | 119.8° | 120.0° |
| C22 | C23 | C30 | C32 | 179.7° | 180.0° |
| C22 | C23 | C30 | C31 | 179.9° | 180.0° |
| C22 | C23 | C30 | C33 | 0.3° | 0.0° |
| C23 | C22 | C21 | H21 | 63.8° | 55.0° |
| C22 | C23 | C32 | H32 | 0.1° | 0.1° |
| C23 | C22 | H221 | H222 | 119.8° | 120.0° |
| C23 | C30 | C31 | C33 | 179.8° | 180.0° |
| C23 | C30 | C31 | C36 | 179.9° | 180.0° |
| C23 | C30 | C33 | C34 | 179.9° | 179.9° |
| C30 | C23 | C32 | H32 | 179.8° | 179.9° |
| C30 | C23 | C22 | H221 | 64.4° | 35.0° |
| C30 | C23 | C22 | H222 | 55.4° | 155.0° |
| C23 | C30 | C33 | H33 | 0.1° | 0.1° |
| C32 | C23 | C30 | C31 | 0.2° | 0.0° |
| C32 | C23 | C30 | C33 | 180.0° | 179.9° |
| C23 | C32 | N06 | H06 | 179.9° | 179.7° |
| C32 | C23 | C22 | H221 | 115.9° | 144.9° |
| C32 | C23 | C22 | H222 | 124.3° | 25.0° |
| C24 | C27 | H271 | H272 | 120.3° | 120.2° |
| C27 | C24 | H241 | H242 | 120.1° | 120.2° |
| C25 | C26 | H261 | H262 | 120.3° | 120.1° |
| C26 | C25 | H251 | H252 | 120.1° | 120.1° |
| C28 | C29 | N04 | H04 | 0.0° | 0.0° |
| C29 | C28 | H281 | H282 | 119.9° | 120.0° |
| C31 | C30 | C33 | C34 | 0.1° | 0.0° |
| C30 | C31 | C36 | C35 | 0.0° | 0.0° |
| C30 | C31 | N06 | H06 | 180.0° | 179.7° |
| C31 | C30 | C33 | H33 | 179.9° | 180.0° |
| C30 | C31 | C36 | H36 | 180.0° | 180.0° |
| C33 | C30 | C31 | C36 | 0.1° | 0.1° |
| C30 | C33 | C34 | H33 | 180.0° | 180.0° |
| C30 | C33 | C34 | C35 | 0.1° | 0.1° |
| C30 | C33 | C34 | H34 | 179.9° | 180.0° |
| C31 | C36 | C35 | C34 | 0.0° | 0.0° |
| C31 | C36 | C35 | H36 | 180.0° | 180.0° |
| C36 | C31 | N06 | H06 | 0.0° | 0.3° |
| C31 | C36 | C35 | H35 | 180.0° | 180.0° |
| C33 | C34 | C35 | H34 | 180.0° | 180.0° |
| C33 | C34 | C35 | C36 | 0.0° | 0.1° |
| C33 | C34 | C35 | H35 | 180.0° | 179.9° |
| C34 | C35 | C36 | H35 | 180.0° | 180.0° |
| C35 | C34 | C33 | H33 | 179.9° | 180.0° |
| C34 | C35 | C36 | H36 | 180.0° | 179.9° |
| C36 | C35 | C34 | H34 | 180.0° | 180.0° |
| H01 | C01 | N01 | H1 | 139.9° | 145.0° |
| H01 | C01 | C02 | H2 | 113.2° | 65.1° |
| H01 | C01 | C05 | H051 | 162.4° | 174.9° |
| H01 | C01 | C05 | H052 | 77.8° | 65.0° |
| H2 | C02 | C03 | H3 | 154.0° | NaN° |
| H041 | C04 | H042 | H043 | 120.0° | 120.0° |
| H02 | N02 | C09 | H09 | 0.0° | 0.2° |
| H03 | N03 | C15 | H15 | 161.9° | 145.0° |
| H15 | C15 | C16 | H161 | 116.5° | 175.0° |
| H15 | C15 | C16 | H162 | 123.5° | 65.0° |
| H04 | N04 | C21 | H21 | 102.6° | 145.0° |
| H21 | C21 | C22 | H221 | 176.1° | 175.0° |
| H21 | C21 | C22 | H222 | 56.3° | 65.0° |
| H261 | C26 | C25 | H251 | 128.4° | 177.0° |
| H261 | C26 | C25 | H252 | 8.3° | 56.9° |
| H262 | C26 | C25 | H251 | 8.2° | 56.9° |
| H262 | C26 | C25 | H252 | 111.9° | 63.2° |
| H271 | C27 | C24 | H241 | 110.8° | 63.3° |
| H271 | C27 | C24 | H242 | 9.3° | 56.8° |
| H272 | C27 | C24 | H241 | 9.5° | 56.8° |
| H272 | C27 | C24 | H242 | 129.5° | 177.0° |
| H06 | N06 | C32 | H32 | 0.1° | 0.2° |
| H10 | C10 | C11 | H11 | 0.1° | 0.0° |
| H13 | C13 | C12 | H12 | 0.0° | 0.0° |
| H11 | C11 | C12 | H12 | 0.0° | 0.1° |
| H161 | C16 | C17 | H17 | 101.2° | 65.1° |
| H162 | C16 | C17 | H17 | 138.8° | 175.0° |
| H17 | C17 | C18 | H181 | 59.9° | 180.0° |
| H17 | C17 | C18 | H182 | 179.9° | 59.9° |
| H17 | C17 | C18 | H183 | 60.1° | 60.1° |
| H17 | C17 | C19 | H191 | 60.0° | 60.0° |
| H17 | C17 | C19 | H192 | 60.0° | 60.0° |
| H17 | C17 | C19 | H193 | 180.0° | 180.0° |
| H181 | C18 | H182 | H183 | 120.0° | 120.0° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H33 | C33 | C34 | H34 | 0.1° | 0.0° |
| H36 | C36 | C35 | H35 | 0.0° | 0.1° |
| H34 | C34 | C35 | H35 | 0.0° | 0.0° |
