S5B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.49Å | |
| C02 | N01 | doub | 1.30Å | 1.30Å | Aromatic |
| C02 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| N01 | O01 | sing | 1.21Å | 1.42Å | Aromatic |
| O01 | C03 | sing | 1.34Å | 1.34Å | Aromatic |
| C03 | C04 | sing | 1.51Å | 1.48Å | |
| C03 | C05 | doub | 1.37Å | 1.36Å | Aromatic |
| C05 | C06 | sing | 1.48Å | 1.48Å | |
| C06 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C24 | sing | 1.39Å | 1.37Å | Aromatic |
| C07 | C08 | sing | 1.36Å | 1.36Å | Aromatic |
| C08 | C09 | doub | 1.40Å | 1.42Å | Aromatic |
| C09 | C10 | sing | 1.42Å | 1.44Å | Aromatic |
| C09 | C23 | sing | 1.42Å | 1.42Å | Aromatic |
| C10 | N02 | sing | 1.38Å | 1.38Å | |
| C10 | C21 | doub | 1.40Å | 1.42Å | Aromatic |
| N02 | C11 | sing | 1.40Å | 1.44Å | |
| C11 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | sing | 1.51Å | 1.55Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C17 | C19 | sing | 1.53Å | 1.53Å | |
| C17 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C22 | sing | 1.40Å | 1.39Å | Aromatic |
| C21 | C1 | sing | 1.47Å | 1.49Å | |
| C22 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N1 | C23 | sing | 1.34Å | 1.37Å | Aromatic |
| C23 | C24 | doub | 1.40Å | 1.41Å | Aromatic |
| C1 | O02 | sing | 1.35Å | 1.30Å | |
| C1 | O1 | doub | 1.22Å | 1.23Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C07 | H07 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N02 | H02 | sing | 0.97Å | 1.00Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| 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 | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| O02 | HA | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | N01 | 119.5° | 126.8° |
| C01 | C02 | C05 | 129.9° | 126.9° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| N01 | C02 | C05 | 110.6° | 106.3° |
| C02 | N01 | O01 | 106.3° | 111.9° |
| C02 | C05 | C03 | 105.4° | 103.6° |
| C02 | C05 | C06 | 128.3° | 128.2° |
| N01 | O01 | C03 | 108.1° | 111.9° |
| O01 | C03 | C04 | 116.4° | 126.9° |
| O01 | C03 | C05 | 109.6° | 106.2° |
| C04 | C03 | C05 | 134.0° | 126.9° |
| C03 | C04 | H041 | 109.5° | 109.5° |
| C03 | C04 | H042 | 109.4° | 109.4° |
| C03 | C04 | H043 | 109.5° | 109.5° |
| C03 | C05 | C06 | 126.3° | 128.2° |
| C05 | C06 | C07 | 120.4° | 119.7° |
| C05 | C06 | C24 | 119.8° | 119.7° |
| C07 | C06 | C24 | 119.9° | 120.6° |
| C06 | C07 | C08 | 121.0° | 120.6° |
| C06 | C07 | H07 | 119.5° | 119.6° |
| C06 | C24 | C23 | 120.9° | 119.6° |
| C06 | C24 | H24 | 119.6° | 120.2° |
| C07 | C08 | C09 | 121.1° | 120.0° |
| C08 | C07 | H07 | 119.5° | 119.7° |
| C07 | C08 | H08 | 119.5° | 120.0° |
| C08 | C09 | C10 | 124.0° | 121.0° |
| C08 | C09 | C23 | 118.0° | 120.0° |
| C09 | C08 | H08 | 119.4° | 120.0° |
| C10 | C09 | C23 | 118.0° | 119.0° |
| C09 | C10 | N02 | 121.6° | 121.1° |
| C09 | C10 | C21 | 117.5° | 117.8° |
| C09 | C23 | N1 | 123.0° | 120.3° |
| C09 | C23 | C24 | 119.2° | 119.2° |
| N02 | C10 | C21 | 120.9° | 121.1° |
| C10 | N02 | C11 | 121.6° | 120.0° |
| C10 | N02 | H02 | 119.2° | 120.0° |
| C10 | C21 | C22 | 118.3° | 119.3° |
| C10 | C21 | C1 | 123.8° | 120.3° |
| N02 | C11 | C12 | 120.7° | 120.0° |
| N02 | C11 | C16 | 119.5° | 120.1° |
| C11 | N02 | H02 | 119.2° | 120.0° |
| C12 | C11 | C16 | 119.8° | 119.9° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C11 | C12 | H12 | 119.9° | 120.1° |
| C11 | C16 | C15 | 118.2° | 119.9° |
| C11 | C16 | C17 | 123.3° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C13 | C12 | H12 | 119.9° | 120.0° |
| C12 | C13 | H13 | 119.8° | 119.9° |
| C13 | C14 | C15 | 120.4° | 120.1° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C13 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | C16 | 121.1° | 120.1° |
| C15 | C14 | H14 | 119.8° | 119.9° |
| C14 | C15 | H15 | 119.4° | 119.9° |
| C15 | C16 | C17 | 118.5° | 120.0° |
| C16 | C15 | H15 | 119.5° | 120.0° |
| C16 | C17 | C18 | 111.0° | 109.5° |
| C16 | C17 | C19 | 110.6° | 109.5° |
| C16 | C17 | C20 | 111.8° | 109.5° |
| C18 | C17 | C19 | 108.2° | 109.4° |
| C18 | C17 | C20 | 107.5° | 109.5° |
| C17 | C18 | H181 | 109.5° | 109.5° |
| C17 | C18 | H182 | 109.5° | 109.5° |
| C17 | C18 | H183 | 109.5° | 109.5° |
| C19 | C17 | C20 | 107.6° | 109.5° |
| C17 | C19 | H191 | 109.5° | 109.5° |
| C17 | C19 | H192 | 109.5° | 109.5° |
| C17 | C19 | H193 | 109.5° | 109.4° |
| C17 | C20 | H201 | 109.5° | 109.5° |
| C17 | C20 | H202 | 109.5° | 109.5° |
| C17 | C20 | H203 | 109.5° | 109.5° |
| C22 | C21 | C1 | 117.9° | 120.4° |
| C21 | C22 | N1 | 126.1° | 121.7° |
| C21 | C22 | H22 | 116.9° | 119.2° |
| C21 | C1 | O02 | 115.0° | 120.0° |
| C21 | C1 | O1 | 121.9° | 120.0° |
| C22 | N1 | C23 | 117.1° | 122.0° |
| N1 | C22 | H22 | 116.9° | 119.2° |
| N1 | C23 | C24 | 117.8° | 120.6° |
| C23 | C24 | H24 | 119.6° | 120.2° |
| O02 | C1 | O1 | 123.1° | 120.0° |
| C1 | O02 | HA | 109.5° | 117.0° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H013 | 109.4° | 109.5° |
| H012 | C01 | H013 | 109.5° | 109.5° |
| H041 | C04 | H042 | 109.5° | 109.4° |
| H041 | C04 | H043 | 109.5° | 109.5° |
| H042 | C04 | H043 | 109.4° | 109.5° |
| H181 | C18 | H182 | 109.5° | 109.5° |
| H181 | C18 | H183 | 109.5° | 109.4° |
| H182 | C18 | H183 | 109.5° | 109.4° |
| H191 | C19 | H192 | 109.5° | 109.5° |
| H191 | C19 | H193 | 109.5° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.4° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | N01 | C05 | 179.7° | 179.7° |
| C01 | C02 | N01 | O01 | 179.9° | 179.9° |
| C01 | C02 | C05 | C03 | 179.9° | 179.9° |
| C01 | C02 | C05 | C06 | 0.9° | 0.1° |
| C02 | C01 | H011 | H012 | 120.0° | 119.9° |
| C02 | C01 | H011 | H013 | 120.0° | 120.1° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | N01 | O01 | C03 | 0.4° | 0.0° |
| N01 | C02 | C05 | C03 | 0.3° | 0.4° |
| N01 | C02 | C05 | C06 | 179.5° | 179.8° |
| N01 | C02 | C01 | H011 | 0.0° | 90.1° |
| N01 | C02 | C01 | H012 | 120.0° | 150.0° |
| N01 | C02 | C01 | H013 | 120.0° | 30.0° |
| C05 | C02 | N01 | O01 | 0.4° | 0.2° |
| C02 | C05 | C03 | O01 | 0.0° | 0.4° |
| C02 | C05 | C03 | C04 | 179.9° | 179.9° |
| C02 | C05 | C03 | C06 | 179.2° | 179.8° |
| C02 | C05 | C06 | C07 | 119.1° | 64.9° |
| C02 | C05 | C06 | C24 | 60.7° | 115.3° |
| C05 | C02 | C01 | H011 | 179.6° | 90.3° |
| C05 | C02 | C01 | H012 | 60.4° | 29.6° |
| C05 | C02 | C01 | H013 | 59.6° | 149.7° |
| N01 | O01 | C03 | C04 | 179.7° | 180.0° |
| N01 | O01 | C03 | C05 | 0.3° | 0.3° |
| O01 | C03 | C04 | C05 | 179.9° | 179.7° |
| O01 | C03 | C05 | C06 | 179.2° | 179.8° |
| O01 | C03 | C04 | H041 | 0.0° | 0.0° |
| O01 | C03 | C04 | H042 | 120.0° | 120.0° |
| O01 | C03 | C04 | H043 | 120.0° | 120.1° |
| C04 | C03 | C05 | C06 | 0.8° | 0.0° |
| C03 | C04 | H041 | H042 | 120.0° | 119.9° |
| C03 | C04 | H041 | H043 | 120.0° | 120.0° |
| C03 | C04 | H042 | H043 | 120.0° | 120.0° |
| C03 | C05 | C06 | C07 | 60.0° | 114.9° |
| C03 | C05 | C06 | C24 | 120.2° | 64.9° |
| C05 | C03 | C04 | H041 | 180.0° | 179.7° |
| C05 | C03 | C04 | H042 | 59.9° | 59.7° |
| C05 | C03 | C04 | H043 | 60.0° | 60.2° |
| C05 | C06 | C07 | C24 | 179.8° | 179.8° |
| C05 | C06 | C07 | C08 | 179.8° | 180.0° |
| C05 | C06 | C24 | C23 | 180.0° | 179.7° |
| C05 | C06 | C07 | H07 | 0.2° | 0.1° |
| C05 | C06 | C24 | H24 | 0.1° | 0.1° |
| C06 | C07 | C08 | H07 | 180.0° | 179.9° |
| C06 | C07 | C08 | C09 | 0.3° | 0.0° |
| C07 | C06 | C24 | C23 | 0.2° | 0.5° |
| C07 | C06 | C24 | H24 | 179.7° | 179.7° |
| C06 | C07 | C08 | H08 | 179.7° | 180.0° |
| C24 | C06 | C07 | C08 | 0.4° | 0.2° |
| C06 | C24 | C23 | C09 | 0.1° | 0.5° |
| C06 | C24 | C23 | N1 | 179.8° | 179.7° |
| C06 | C24 | C23 | H24 | 180.0° | 179.8° |
| C24 | C06 | C07 | H07 | 179.6° | 179.8° |
| C07 | C08 | C09 | H08 | 180.0° | 180.0° |
| C07 | C08 | C09 | C10 | 179.9° | 179.9° |
| C07 | C08 | C09 | C23 | 0.1° | 0.1° |
| C08 | C09 | C10 | C23 | 179.9° | 179.9° |
| C08 | C09 | C10 | N02 | 0.9° | 0.1° |
| C08 | C09 | C10 | C21 | 179.8° | 180.0° |
| C08 | C09 | C23 | N1 | 179.9° | 179.9° |
| C08 | C09 | C23 | C24 | 0.0° | 0.3° |
| C09 | C08 | C07 | H07 | 179.7° | 180.0° |
| C09 | C10 | N02 | C21 | 179.3° | 180.0° |
| C09 | C10 | N02 | C11 | 46.4° | 23.3° |
| C09 | C10 | C21 | C22 | 0.2° | 0.1° |
| C09 | C10 | C21 | C1 | 179.0° | 180.0° |
| C10 | C09 | C23 | N1 | 0.1° | 0.0° |
| C10 | C09 | C23 | C24 | 180.0° | 179.8° |
| C10 | C09 | C08 | H08 | 0.1° | 0.1° |
| C09 | C10 | N02 | H02 | 133.6° | 156.7° |
| C23 | C09 | C10 | N02 | 179.2° | 180.0° |
| C23 | C09 | C10 | C21 | 0.1° | 0.1° |
| C09 | C23 | N1 | C22 | 0.3° | 0.0° |
| C09 | C23 | N1 | C24 | 179.9° | 179.7° |
| C09 | C23 | C24 | H24 | 179.9° | 179.7° |
| C23 | C09 | C08 | H08 | 179.9° | 180.0° |
| C10 | N02 | C11 | H02 | 180.0° | 180.0° |
| C10 | N02 | C11 | C12 | 31.7° | 106.4° |
| C10 | N02 | C11 | C16 | 146.8° | 73.3° |
| N02 | C10 | C21 | C22 | 179.5° | 180.0° |
| N02 | C10 | C21 | C1 | 1.7° | 0.1° |
| C21 | C10 | N02 | C11 | 132.9° | 156.6° |
| C10 | C21 | C22 | C1 | 178.9° | 179.9° |
| C10 | C21 | C22 | N1 | 0.6° | 0.1° |
| C10 | C21 | C1 | O02 | 0.0° | 174.4° |
| C10 | C21 | C1 | O1 | 178.2° | 5.5° |
| C21 | C10 | N02 | H02 | 47.1° | 23.3° |
| C10 | C21 | C22 | H22 | 179.4° | 180.0° |
| N02 | C11 | C12 | C16 | 178.5° | 179.7° |
| N02 | C11 | C12 | C13 | 178.7° | 180.0° |
| N02 | C11 | C16 | C15 | 179.2° | 179.8° |
| N02 | C11 | C16 | C17 | 1.4° | 0.1° |
| N02 | C11 | C12 | H12 | 1.3° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.4° | 0.0° |
| C12 | C11 | C16 | C15 | 0.6° | 0.5° |
| C12 | C11 | C16 | C17 | 179.9° | 179.8° |
| C12 | C11 | N02 | H02 | 148.3° | 73.7° |
| C11 | C12 | C13 | H13 | 179.6° | 179.9° |
| C16 | C11 | C12 | C13 | 0.2° | 0.3° |
| C11 | C16 | C15 | C14 | 0.6° | 0.5° |
| C11 | C16 | C15 | C17 | 179.5° | 179.7° |
| C11 | C16 | C17 | C18 | 49.4° | 170.4° |
| C11 | C16 | C17 | C19 | 70.7° | 69.7° |
| C11 | C16 | C17 | C20 | 169.4° | 50.4° |
| C16 | C11 | N02 | H02 | 33.2° | 106.6° |
| C16 | C11 | C12 | H12 | 179.8° | 179.7° |
| C11 | C16 | C15 | H15 | 179.4° | 179.7° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.4° | 0.1° |
| C12 | C13 | C14 | H14 | 179.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.2° |
| C14 | C13 | C12 | H12 | 179.6° | 180.0° |
| C13 | C14 | C15 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.8° |
| C14 | C15 | C16 | C17 | 180.0° | 179.8° |
| C15 | C14 | C13 | H13 | 179.5° | 180.0° |
| C15 | C16 | C17 | C18 | 131.2° | 9.3° |
| C15 | C16 | C17 | C19 | 108.7° | 110.6° |
| C15 | C16 | C17 | C20 | 11.2° | 129.3° |
| C16 | C15 | C14 | H14 | 180.0° | 179.8° |
| C16 | C17 | C18 | C19 | 121.5° | 120.0° |
| C16 | C17 | C18 | C20 | 122.6° | 120.0° |
| C16 | C17 | C19 | C20 | 122.4° | 120.1° |
| C17 | C16 | C15 | H15 | 0.0° | 0.0° |
| C16 | C17 | C18 | H181 | 180.0° | 59.9° |
| C16 | C17 | C18 | H182 | 60.0° | 180.0° |
| C16 | C17 | C18 | H183 | 60.0° | 60.1° |
| C16 | C17 | C19 | H191 | 180.0° | 92.2° |
| C16 | C17 | C19 | H192 | 60.0° | 147.7° |
| C16 | C17 | C19 | H193 | 60.0° | 27.8° |
| C16 | C17 | C20 | H201 | 180.0° | 56.8° |
| C16 | C17 | C20 | H202 | 60.0° | 176.8° |
| C16 | C17 | C20 | H203 | 60.0° | 63.2° |
| C18 | C17 | C19 | C20 | 115.8° | 120.0° |
| C17 | C18 | H181 | H182 | 120.0° | 120.1° |
| C17 | C18 | H181 | H183 | 120.0° | 120.0° |
| C17 | C18 | H182 | H183 | 120.0° | 120.0° |
| C18 | C17 | C19 | H191 | 58.2° | 147.8° |
| C18 | C17 | C19 | H192 | 61.8° | 27.8° |
| C18 | C17 | C19 | H193 | 178.2° | 92.2° |
| C18 | C17 | C20 | H201 | 57.9° | 63.2° |
| C18 | C17 | C20 | H202 | 178.0° | 56.8° |
| C18 | C17 | C20 | H203 | 62.1° | 176.8° |
| C19 | C17 | C18 | H181 | 58.5° | 60.0° |
| C19 | C17 | C18 | H182 | 178.5° | 60.0° |
| C19 | C17 | C18 | H183 | 61.5° | 180.0° |
| C17 | C19 | H191 | H192 | 120.0° | 120.0° |
| C17 | C19 | H191 | H193 | 120.0° | 120.0° |
| C17 | C19 | H192 | H193 | 120.0° | 119.9° |
| C19 | C17 | C20 | H201 | 58.4° | 176.8° |
| C19 | C17 | C20 | H202 | 61.6° | 63.2° |
| C19 | C17 | C20 | H203 | 178.4° | 56.8° |
| C20 | C17 | C18 | H181 | 57.4° | 180.0° |
| C20 | C17 | C18 | H182 | 62.6° | 59.9° |
| C20 | C17 | C18 | H183 | 177.4° | 60.0° |
| C20 | C17 | C19 | H191 | 57.6° | 27.8° |
| C20 | C17 | C19 | H192 | 177.6° | 92.2° |
| C20 | C17 | C19 | H193 | 62.4° | 147.8° |
| C17 | C20 | H201 | H202 | 120.0° | 120.0° |
| C17 | C20 | H201 | H203 | 120.0° | 120.0° |
| C17 | C20 | H202 | H203 | 120.0° | 120.0° |
| C21 | C22 | N1 | H22 | 180.0° | 180.0° |
| C21 | C22 | N1 | C23 | 0.6° | 0.0° |
| C22 | C21 | C1 | O02 | 178.9° | 5.7° |
| C22 | C21 | C1 | O1 | 0.7° | 174.4° |
| C1 | C21 | C22 | N1 | 179.5° | 179.9° |
| C21 | C1 | O02 | O1 | 178.2° | 179.9° |
| C1 | C21 | C22 | H22 | 0.5° | 0.1° |
| C21 | C1 | O02 | HA | 178.2° | 180.0° |
| C22 | N1 | C23 | C24 | 179.6° | 179.8° |
| N1 | C23 | C24 | H24 | 0.2° | 0.1° |
| C23 | N1 | C22 | H22 | 179.3° | 180.0° |
| O1 | C1 | O02 | HA | 0.0° | 0.1° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H041 | C04 | H042 | H043 | 120.0° | 120.0° |
| H07 | C07 | C08 | H08 | 0.3° | 0.0° |
| H12 | C12 | C13 | H13 | 0.4° | 0.1° |
| H13 | C13 | C14 | H14 | 0.5° | 0.1° |
| H14 | C14 | C15 | H15 | 0.0° | 0.1° |
| H181 | C18 | H182 | H183 | 120.0° | 119.9° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
