RZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | C14 | sing | 1.51Å | 1.51Å | |
| C14 | N15 | doub | 1.29Å | 1.38Å | Aromatic |
| C14 | S13 | sing | 1.71Å | 1.63Å | Aromatic |
| N15 | C11 | sing | 1.32Å | 1.45Å | Aromatic |
| S13 | C12 | sing | 1.76Å | 1.61Å | Aromatic |
| C11 | C12 | doub | 1.34Å | 1.44Å | Aromatic |
| C11 | C10 | sing | 1.51Å | 1.53Å | |
| C10 | N09 | sing | 1.46Å | 1.46Å | |
| C08 | N09 | sing | 1.36Å | 1.35Å | Aromatic |
| C08 | N07 | doub | 1.30Å | 1.34Å | Aromatic |
| N09 | C19 | sing | 1.37Å | 1.35Å | Aromatic |
| N07 | C06 | sing | 1.36Å | 1.36Å | Aromatic |
| C19 | C06 | doub | 1.41Å | 1.37Å | Aromatic |
| C19 | N20 | sing | 1.33Å | 1.35Å | Aromatic |
| C06 | C04 | sing | 1.41Å | 1.43Å | Aromatic |
| N20 | C02 | doub | 1.32Å | 1.31Å | Aromatic |
| C04 | N03 | doub | 1.33Å | 1.32Å | Aromatic |
| C04 | N05 | sing | 1.38Å | 1.45Å | |
| C02 | N03 | sing | 1.33Å | 1.32Å | Aromatic |
| C02 | N01 | sing | 1.39Å | 1.44Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C10 | H101 | sing | 1.09Å | 1.10Å | |
| C10 | H102 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| N01 | H011 | sing | 0.97Å | 1.00Å | |
| N01 | H012 | sing | 0.97Å | 1.00Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| N05 | H052 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | C17 | C16 | 59.7° | 60.0° |
| C17 | C18 | C16 | 59.8° | 60.0° |
| C17 | C18 | H182 | 120.0° | 117.5° |
| C17 | C18 | H181 | 120.0° | 117.5° |
| C18 | C17 | H171 | 120.0° | 117.5° |
| C18 | C17 | H172 | 120.1° | 117.5° |
| C17 | C16 | C18 | 60.5° | 60.0° |
| C17 | C16 | C14 | 131.2° | 117.5° |
| C17 | C16 | H161 | 110.4° | 117.5° |
| C16 | C17 | H171 | 120.0° | 117.5° |
| C16 | C17 | H172 | 120.1° | 117.5° |
| C18 | C16 | C14 | 124.8° | 117.5° |
| C16 | C18 | H182 | 120.0° | 117.5° |
| C16 | C18 | H181 | 120.0° | 117.5° |
| C18 | C16 | H161 | 110.4° | 117.5° |
| C16 | C14 | N15 | 120.6° | 125.0° |
| C16 | C14 | S13 | 126.0° | 124.9° |
| C14 | C16 | H161 | 110.6° | 115.5° |
| N15 | C14 | S13 | 113.3° | 110.1° |
| C14 | N15 | C11 | 108.9° | 117.2° |
| C14 | S13 | C12 | 96.5° | 90.3° |
| N15 | C11 | C12 | 110.9° | 114.5° |
| N15 | C11 | C10 | 120.1° | 122.8° |
| S13 | C12 | C11 | 110.4° | 107.9° |
| S13 | C12 | H121 | 124.8° | 126.0° |
| C12 | C11 | C10 | 129.0° | 122.7° |
| C11 | C12 | H121 | 124.8° | 126.1° |
| C11 | C10 | N09 | 114.9° | 109.5° |
| C11 | C10 | H101 | 108.1° | 109.5° |
| C11 | C10 | H102 | 108.1° | 109.5° |
| C10 | N09 | C08 | 129.5° | 126.3° |
| C10 | N09 | C19 | 121.9° | 126.3° |
| N09 | C10 | H101 | 108.1° | 109.4° |
| N09 | C10 | H102 | 108.1° | 109.5° |
| N09 | C08 | N07 | 108.5° | 110.0° |
| C08 | N09 | C19 | 108.5° | 107.4° |
| N09 | C08 | H081 | 125.8° | 125.0° |
| C08 | N07 | C06 | 107.9° | 109.4° |
| N07 | C08 | H081 | 125.7° | 125.0° |
| N09 | C19 | C06 | 107.4° | 106.0° |
| N09 | C19 | N20 | 131.8° | 134.8° |
| N07 | C06 | C19 | 107.7° | 107.1° |
| N07 | C06 | C04 | 134.9° | 134.6° |
| C06 | C19 | N20 | 120.8° | 119.1° |
| C19 | C06 | C04 | 117.5° | 118.3° |
| C19 | N20 | C02 | 119.3° | 120.5° |
| C06 | C04 | N03 | 118.3° | 118.6° |
| C06 | C04 | N05 | 123.9° | 120.7° |
| N20 | C02 | N03 | 122.7° | 122.3° |
| N20 | C02 | N01 | 117.7° | 118.8° |
| N03 | C04 | N05 | 117.8° | 120.7° |
| C04 | N03 | C02 | 121.4° | 121.1° |
| C04 | N05 | H051 | 109.5° | 120.0° |
| C04 | N05 | H052 | 109.5° | 120.0° |
| N03 | C02 | N01 | 119.5° | 118.9° |
| C02 | N01 | H011 | 109.5° | 119.9° |
| C02 | N01 | H012 | 109.5° | 120.0° |
| H182 | C18 | H181 | 109.5° | 115.5° |
| H171 | C17 | H172 | 109.5° | 115.6° |
| H101 | C10 | H102 | 109.5° | 109.4° |
| H011 | N01 | H012 | 109.5° | 120.1° |
| H051 | N05 | H052 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | C17 | C16 | H171 | 109.4° | 107.5° |
| C18 | C17 | C16 | H172 | 109.4° | 107.4° |
| C17 | C18 | C16 | H182 | 109.5° | 107.5° |
| C17 | C18 | C16 | H181 | 109.4° | 107.6° |
| C18 | C17 | C16 | C14 | 112.0° | 107.6° |
| C17 | C18 | H182 | H181 | 144.8° | 145.7° |
| C18 | C17 | C16 | H161 | 102.5° | 107.5° |
| C18 | C17 | H171 | H172 | 144.9° | 145.7° |
| C17 | C16 | C14 | H161 | 145.4° | 145.6° |
| C17 | C16 | C14 | N15 | 58.3° | 171.4° |
| C17 | C16 | C14 | S13 | 119.9° | 8.4° |
| C16 | C17 | H171 | H172 | 144.9° | 145.7° |
| C18 | C16 | C14 | H161 | 135.5° | 145.8° |
| C18 | C16 | C14 | N15 | 137.4° | 120.0° |
| C18 | C16 | C14 | S13 | 40.8° | 60.2° |
| C16 | C18 | H182 | H181 | 144.8° | 145.6° |
| C16 | C14 | N15 | S13 | 178.4° | 179.8° |
| C16 | C14 | N15 | C11 | 179.5° | 180.0° |
| C16 | C14 | S13 | C12 | 179.3° | 180.0° |
| C14 | C16 | C18 | H182 | 12.5° | 145.0° |
| C14 | C16 | C18 | H181 | 128.7° | 0.1° |
| C14 | C16 | C17 | H171 | 138.6° | 145.0° |
| C14 | C16 | C17 | H172 | 2.6° | 0.1° |
| N15 | C14 | S13 | C12 | 1.0° | 0.2° |
| C14 | N15 | C11 | C12 | 0.7° | 0.1° |
| C14 | N15 | C11 | C10 | 179.5° | 179.9° |
| N15 | C14 | C16 | H161 | 87.1° | 25.8° |
| S13 | C14 | N15 | C11 | 1.0° | 0.2° |
| C14 | S13 | C12 | C11 | 0.5° | 0.2° |
| S13 | C14 | C16 | H161 | 94.7° | 154.0° |
| C14 | S13 | C12 | H121 | 179.5° | 179.9° |
| N15 | C11 | C12 | S13 | 0.0° | 0.1° |
| N15 | C11 | C12 | C10 | 178.7° | 180.0° |
| N15 | C11 | C10 | N09 | 61.3° | 95.0° |
| N15 | C11 | C12 | H121 | 180.0° | 180.0° |
| N15 | C11 | C10 | H101 | 59.5° | 24.9° |
| N15 | C11 | C10 | H102 | 177.9° | 144.9° |
| S13 | C12 | C11 | H121 | 180.0° | 179.9° |
| S13 | C12 | C11 | C10 | 178.7° | 179.9° |
| C12 | C11 | C10 | N09 | 120.1° | 85.0° |
| C12 | C11 | C10 | H101 | 119.1° | 155.1° |
| C12 | C11 | C10 | H102 | 0.7° | 35.1° |
| C11 | C10 | N09 | H101 | 120.8° | 120.0° |
| C11 | C10 | N09 | H102 | 120.8° | 120.1° |
| C11 | C10 | N09 | C08 | 81.0° | 95.1° |
| C11 | C10 | N09 | C19 | 102.4° | 84.4° |
| C10 | C11 | C12 | H121 | 1.3° | 0.0° |
| C11 | C10 | H101 | H102 | 117.5° | 120.1° |
| C10 | N09 | C08 | C19 | 177.0° | 179.6° |
| C10 | N09 | C08 | N07 | 177.8° | 179.9° |
| C10 | N09 | C19 | C06 | 178.2° | 180.0° |
| C10 | N09 | C19 | N20 | 2.9° | 0.4° |
| N09 | C10 | H101 | H102 | 117.5° | 119.9° |
| C10 | N09 | C08 | H081 | 2.2° | 0.0° |
| N09 | C08 | N07 | H081 | 180.0° | 180.0° |
| N09 | C08 | N07 | C06 | 0.4° | 0.2° |
| C08 | N09 | C19 | C06 | 0.9° | 0.4° |
| C08 | N09 | C19 | N20 | 179.8° | 179.9° |
| C08 | N09 | C10 | H101 | 39.8° | 145.0° |
| C08 | N09 | C10 | H102 | 158.3° | 25.0° |
| N07 | C08 | N09 | C19 | 0.8° | 0.4° |
| C08 | N07 | C06 | C19 | 0.1° | 0.1° |
| C08 | N07 | C06 | C04 | 179.9° | 180.0° |
| N09 | C19 | C06 | N07 | 0.6° | 0.3° |
| N09 | C19 | C06 | N20 | 179.1° | 179.7° |
| N09 | C19 | C06 | C04 | 179.4° | 179.7° |
| N09 | C19 | N20 | C02 | 179.0° | 179.6° |
| C19 | N09 | C10 | H101 | 136.8° | 35.5° |
| C19 | N09 | C10 | H102 | 18.4° | 155.5° |
| C19 | N09 | C08 | H081 | 179.2° | 179.6° |
| N07 | C06 | C19 | C04 | 180.0° | 180.0° |
| N07 | C06 | C19 | N20 | 179.7° | 180.0° |
| N07 | C06 | C04 | N03 | 179.7° | 179.9° |
| N07 | C06 | C04 | N05 | 0.5° | 0.0° |
| C06 | N07 | C08 | H081 | 179.6° | 179.8° |
| C06 | C19 | N20 | C02 | 0.2° | 0.0° |
| C19 | C06 | C04 | N03 | 0.3° | 0.0° |
| C19 | C06 | C04 | N05 | 179.5° | 180.0° |
| N20 | C19 | C06 | C04 | 0.3° | 0.0° |
| C19 | N20 | C02 | N03 | 0.6° | 0.0° |
| C19 | N20 | C02 | N01 | 179.4° | 179.9° |
| C06 | C04 | N03 | N05 | 179.2° | 180.0° |
| C06 | C04 | N03 | C02 | 1.0° | 0.0° |
| C06 | C04 | N05 | H051 | 179.2° | 180.0° |
| C06 | C04 | N05 | H052 | 60.8° | 0.0° |
| N20 | C02 | N03 | C04 | 1.2° | 0.0° |
| N20 | C02 | N03 | N01 | 178.8° | 179.9° |
| N20 | C02 | N01 | H011 | 0.0° | 180.0° |
| N20 | C02 | N01 | H012 | 120.0° | 0.1° |
| C04 | N03 | C02 | N01 | 180.0° | 180.0° |
| N03 | C04 | N05 | H051 | 0.0° | 0.0° |
| N03 | C04 | N05 | H052 | 120.0° | 180.0° |
| N05 | C04 | N03 | C02 | 179.7° | 180.0° |
| C04 | N05 | H051 | H052 | 120.0° | 180.0° |
| N03 | C02 | N01 | H011 | 178.9° | 0.1° |
| N03 | C02 | N01 | H012 | 61.1° | 180.0° |
| C02 | N01 | H011 | H012 | 120.0° | 179.9° |
| H182 | C18 | C16 | H161 | 148.1° | 0.0° |
| H182 | C18 | C17 | H171 | 141.2° | 0.0° |
| H182 | C18 | C17 | H172 | 0.0° | 145.0° |
| H181 | C18 | C16 | H161 | 6.9° | 145.0° |
| H181 | C18 | C17 | H171 | 0.0° | 145.1° |
| H181 | C18 | C17 | H172 | 141.1° | 0.0° |
| H161 | C16 | C17 | H171 | 6.8° | 0.1° |
| H161 | C16 | C17 | H172 | 148.1° | 145.0° |
