XOL
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C20 | C21 | sing | 1.53Å | 1.53Å | |
C20 | N19 | sing | 1.47Å | 1.42Å | |
C21 | N16 | sing | 1.47Å | 1.50Å | |
N19 | C18 | sing | 1.47Å | 1.41Å | |
C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
C12 | C11 | sing | 1.39Å | 1.38Å | Aromatic |
C13 | C14 | sing | 1.38Å | 1.37Å | Aromatic |
C18 | C17 | sing | 1.53Å | 1.53Å | |
N16 | C17 | sing | 1.47Å | 1.49Å | |
N16 | C11 | sing | 1.39Å | 1.44Å | |
C11 | C10 | doub | 1.40Å | 1.37Å | Aromatic |
C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
C10 | C15 | sing | 1.40Å | 1.38Å | Aromatic |
C10 | C08 | sing | 1.48Å | 1.52Å | |
C08 | N09 | sing | 1.37Å | 1.33Å | Aromatic |
C08 | N07 | doub | 1.31Å | 1.32Å | Aromatic |
N09 | C05 | sing | 1.38Å | 1.36Å | Aromatic |
N07 | C06 | sing | 1.34Å | 1.36Å | Aromatic |
C05 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
C05 | C06 | sing | 1.41Å | 1.38Å | Aromatic |
C04 | C03 | sing | 1.38Å | 1.38Å | Aromatic |
C06 | C01 | doub | 1.41Å | 1.42Å | Aromatic |
C03 | C02 | doub | 1.38Å | 1.39Å | Aromatic |
C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
C01 | C22 | sing | 1.47Å | 1.52Å | |
N23 | C22 | sing | 1.35Å | 1.44Å | |
N23 | C24 | sing | 1.39Å | 1.43Å | |
N25 | C24 | doub | 1.30Å | 1.38Å | Aromatic |
N25 | C26 | sing | 1.32Å | 1.46Å | Aromatic |
C22 | O29 | doub | 1.22Å | 1.19Å | |
C24 | S28 | sing | 1.71Å | 1.64Å | Aromatic |
C26 | C27 | doub | 1.33Å | 1.42Å | Aromatic |
C27 | S28 | sing | 1.76Å | 1.62Å | Aromatic |
C02 | H021 | sing | 1.08Å | 1.08Å | |
C03 | H031 | sing | 1.08Å | 1.08Å | |
C04 | H041 | sing | 1.08Å | 1.08Å | |
C13 | H131 | sing | 1.08Å | 1.08Å | |
C14 | H141 | sing | 1.08Å | 1.08Å | |
C17 | H171 | sing | 1.09Å | 1.10Å | |
C17 | H172 | sing | 1.09Å | 1.10Å | |
C18 | H181 | sing | 1.09Å | 1.10Å | |
C18 | H182 | sing | 1.09Å | 1.10Å | |
C21 | H211 | sing | 1.09Å | 1.10Å | |
C21 | H212 | sing | 1.09Å | 1.10Å | |
C12 | H121 | sing | 1.08Å | 1.08Å | |
C15 | H151 | sing | 1.08Å | 1.08Å | |
C20 | H201 | sing | 1.09Å | 1.10Å | |
C20 | H202 | sing | 1.09Å | 1.10Å | |
C26 | H261 | sing | 1.08Å | 1.08Å | |
C27 | H271 | sing | 1.08Å | 1.08Å | |
N09 | H09 | sing | 0.97Å | 1.00Å | |
N19 | H192 | sing | 1.01Å | 1.00Å | |
N23 | H231 | sing | 0.97Å | 1.00Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C21 | C20 | N19 | 112.5° | 109.4° |
C20 | C21 | N16 | 112.6° | 109.3° |
C20 | C21 | H211 | 108.7° | 109.6° |
C20 | C21 | H212 | 108.7° | 109.5° |
C21 | C20 | H201 | 108.7° | 109.5° |
C21 | C20 | H202 | 108.7° | 109.5° |
C20 | N19 | C18 | 115.4° | 110.9° |
N19 | C20 | H201 | 108.7° | 109.5° |
N19 | C20 | H202 | 108.7° | 109.5° |
C20 | N19 | H192 | 108.0° | 111.0° |
C21 | N16 | C17 | 105.1° | 110.9° |
C21 | N16 | C11 | 118.9° | 111.0° |
N16 | C21 | H211 | 108.7° | 109.5° |
N16 | C21 | H212 | 108.7° | 109.4° |
N19 | C18 | C17 | 115.5° | 109.4° |
N19 | C18 | H181 | 108.0° | 109.5° |
N19 | C18 | H182 | 107.9° | 109.5° |
C18 | N19 | H192 | 108.0° | 111.0° |
C13 | C12 | C11 | 119.8° | 120.1° |
C12 | C13 | C14 | 119.6° | 120.4° |
C12 | C13 | H131 | 120.2° | 119.8° |
C13 | C12 | H121 | 120.1° | 120.0° |
C12 | C11 | N16 | 121.2° | 120.2° |
C12 | C11 | C10 | 120.2° | 119.6° |
C11 | C12 | H121 | 120.1° | 120.0° |
C13 | C14 | C15 | 120.2° | 120.3° |
C14 | C13 | H131 | 120.2° | 119.8° |
C13 | C14 | H141 | 119.9° | 119.9° |
C18 | C17 | N16 | 113.2° | 109.4° |
C18 | C17 | H171 | 108.6° | 109.5° |
C18 | C17 | H172 | 108.5° | 109.5° |
C17 | C18 | H181 | 107.9° | 109.5° |
C17 | C18 | H182 | 107.9° | 109.5° |
C17 | N16 | C11 | 117.4° | 111.0° |
N16 | C17 | H171 | 108.5° | 109.5° |
N16 | C17 | H172 | 108.5° | 109.5° |
N16 | C11 | C10 | 118.6° | 120.2° |
C11 | C10 | C15 | 119.9° | 119.7° |
C11 | C10 | C08 | 122.1° | 120.2° |
C14 | C15 | C10 | 120.3° | 119.9° |
C15 | C14 | H141 | 119.9° | 119.8° |
C14 | C15 | H151 | 119.8° | 120.0° |
C15 | C10 | C08 | 117.9° | 120.2° |
C10 | C15 | H151 | 119.8° | 120.1° |
C10 | C08 | N09 | 125.9° | 125.2° |
C10 | C08 | N07 | 123.7° | 125.2° |
N09 | C08 | N07 | 110.4° | 109.6° |
C08 | N09 | C05 | 108.0° | 107.1° |
C08 | N09 | H09 | 126.0° | 126.5° |
C08 | N07 | C06 | 107.6° | 109.8° |
N09 | C05 | C04 | 132.9° | 133.8° |
N09 | C05 | C06 | 106.5° | 106.1° |
C05 | N09 | H09 | 126.0° | 126.5° |
N07 | C06 | C05 | 107.5° | 107.4° |
N07 | C06 | C01 | 133.3° | 133.4° |
C04 | C05 | C06 | 120.6° | 120.0° |
C05 | C04 | C03 | 120.0° | 120.2° |
C05 | C04 | H041 | 120.0° | 119.9° |
C05 | C06 | C01 | 119.2° | 119.3° |
C04 | C03 | C02 | 120.0° | 120.7° |
C04 | C03 | H031 | 120.0° | 119.7° |
C03 | C04 | H041 | 120.0° | 119.9° |
C06 | C01 | C02 | 119.9° | 119.4° |
C06 | C01 | C22 | 120.2° | 120.3° |
C03 | C02 | C01 | 120.3° | 120.4° |
C03 | C02 | H021 | 119.8° | 119.8° |
C02 | C03 | H031 | 120.0° | 119.7° |
C02 | C01 | C22 | 119.8° | 120.3° |
C01 | C02 | H021 | 119.9° | 119.8° |
C01 | C22 | N23 | 116.5° | 120.0° |
C01 | C22 | O29 | 121.3° | 120.0° |
C22 | N23 | C24 | 124.3° | 120.0° |
N23 | C22 | O29 | 122.2° | 120.0° |
C22 | N23 | H231 | 117.8° | 120.0° |
N23 | C24 | N25 | 120.2° | 125.0° |
N23 | C24 | S28 | 127.3° | 125.0° |
C24 | N23 | H231 | 117.9° | 120.0° |
C24 | N25 | C26 | 110.3° | 116.9° |
N25 | C24 | S28 | 112.3° | 110.1° |
N25 | C26 | C27 | 109.6° | 114.6° |
N25 | C26 | H261 | 125.2° | 122.7° |
C24 | S28 | C27 | 96.1° | 90.4° |
C26 | C27 | S28 | 111.7° | 108.1° |
C27 | C26 | H261 | 125.2° | 122.7° |
C26 | C27 | H271 | 124.2° | 125.9° |
S28 | C27 | H271 | 124.2° | 126.0° |
H171 | C17 | H172 | 109.4° | 109.5° |
H181 | C18 | H182 | 109.5° | 109.5° |
H211 | C21 | H212 | 109.5° | 109.5° |
H201 | C20 | H202 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C21 | C20 | N19 | H201 | 120.4° | 120.0° |
C21 | C20 | N19 | H202 | 120.4° | 120.0° |
C20 | C21 | N16 | H211 | 120.5° | 120.1° |
C20 | C21 | N16 | H212 | 120.5° | 119.9° |
C21 | C20 | N19 | C18 | 45.4° | 59.3° |
C20 | C21 | N16 | C17 | 59.2° | 59.2° |
C20 | C21 | N16 | C11 | 167.0° | 176.9° |
C20 | C21 | H211 | H212 | 118.6° | 120.1° |
C21 | C20 | H201 | H202 | 118.6° | 120.0° |
C21 | C20 | N19 | H192 | 75.5° | 64.5° |
N19 | C20 | C21 | N16 | 55.8° | 58.3° |
C20 | N19 | C18 | H192 | 120.9° | 123.8° |
C20 | N19 | C18 | C17 | 42.7° | 59.3° |
C20 | N19 | C18 | H181 | 163.6° | 60.7° |
C20 | N19 | C18 | H182 | 78.1° | 179.3° |
N19 | C20 | C21 | H211 | 176.3° | 178.3° |
N19 | C20 | C21 | H212 | 64.6° | 61.5° |
N19 | C20 | H201 | H202 | 118.7° | 120.0° |
C21 | N16 | C11 | C12 | 23.6° | 60.0° |
C21 | N16 | C17 | C18 | 55.3° | 59.3° |
C21 | N16 | C17 | C11 | 134.7° | 123.9° |
C21 | N16 | C11 | C10 | 157.5° | 120.0° |
C21 | N16 | C17 | H171 | 65.3° | 60.7° |
C21 | N16 | C17 | H172 | 175.9° | 179.3° |
N16 | C21 | H211 | H212 | 118.6° | 120.0° |
N16 | C21 | C20 | H201 | 176.3° | 178.4° |
N16 | C21 | C20 | H202 | 64.6° | 61.6° |
N19 | C18 | C17 | H181 | 120.9° | 120.0° |
N19 | C18 | C17 | H182 | 120.9° | 120.0° |
N19 | C18 | C17 | N16 | 49.3° | 58.4° |
N19 | C18 | C17 | H171 | 71.3° | 61.5° |
N19 | C18 | C17 | H172 | 169.8° | 178.4° |
N19 | C18 | H181 | H182 | 117.3° | 120.1° |
C18 | N19 | C20 | H201 | 165.8° | 179.3° |
C18 | N19 | C20 | H202 | 75.1° | 60.7° |
C13 | C12 | C11 | H121 | 180.0° | 180.0° |
C12 | C13 | C14 | H131 | 180.0° | 179.5° |
C13 | C12 | C11 | N16 | 179.7° | 180.0° |
C13 | C12 | C11 | C10 | 0.9° | 0.0° |
C12 | C13 | C14 | C15 | 0.3° | 0.6° |
C12 | C13 | C14 | H141 | 179.7° | 179.5° |
C11 | C12 | C13 | C14 | 0.3° | 0.3° |
C12 | C11 | N16 | C17 | 104.8° | 63.9° |
C12 | C11 | N16 | C10 | 178.8° | 179.9° |
C12 | C11 | C10 | C15 | 1.5° | 0.0° |
C12 | C11 | C10 | C08 | 178.9° | 179.7° |
C11 | C12 | C13 | H131 | 179.7° | 179.8° |
C13 | C14 | C15 | H141 | 180.0° | 179.9° |
C13 | C14 | C15 | C10 | 0.8° | 0.6° |
C14 | C13 | C12 | H121 | 179.7° | 179.7° |
C13 | C14 | C15 | H151 | 179.2° | 179.5° |
C18 | C17 | N16 | H171 | 120.6° | 120.0° |
C18 | C17 | N16 | H172 | 120.6° | 120.0° |
C18 | C17 | N16 | C11 | 170.1° | 176.8° |
C18 | C17 | H171 | H172 | 118.3° | 120.0° |
C17 | C18 | H181 | H182 | 117.2° | 120.0° |
C17 | C18 | N19 | H192 | 78.1° | 64.5° |
C17 | N16 | C11 | C10 | 74.1° | 116.2° |
N16 | C17 | H171 | H172 | 118.3° | 120.1° |
N16 | C17 | C18 | H181 | 170.2° | 61.6° |
N16 | C17 | C18 | H182 | 71.6° | 178.4° |
C17 | N16 | C21 | H211 | 179.7° | 179.3° |
C17 | N16 | C21 | H212 | 61.3° | 60.7° |
N16 | C11 | C10 | C15 | 179.7° | 180.0° |
N16 | C11 | C10 | C08 | 2.3° | 0.2° |
C11 | N16 | C17 | H171 | 69.4° | 63.2° |
C11 | N16 | C17 | H172 | 49.5° | 56.8° |
C11 | N16 | C21 | H211 | 46.5° | 56.8° |
C11 | N16 | C21 | H212 | 72.6° | 63.2° |
N16 | C11 | C12 | H121 | 0.3° | 0.0° |
C11 | C10 | C15 | C14 | 1.4° | 0.3° |
C11 | C10 | C15 | C08 | 177.5° | 179.7° |
C11 | C10 | C08 | N09 | 44.6° | 179.8° |
C11 | C10 | C08 | N07 | 138.0° | 1.0° |
C10 | C11 | C12 | H121 | 179.1° | 180.0° |
C11 | C10 | C15 | H151 | 178.6° | 179.8° |
C14 | C15 | C10 | H151 | 180.0° | 179.9° |
C14 | C15 | C10 | C08 | 178.9° | 180.0° |
C15 | C14 | C13 | H131 | 179.7° | 179.9° |
C15 | C10 | C08 | N09 | 132.9° | 0.0° |
C15 | C10 | C08 | N07 | 44.6° | 179.3° |
C10 | C15 | C14 | H141 | 179.2° | 179.5° |
C10 | C08 | N09 | N07 | 177.7° | 179.4° |
C10 | C08 | N09 | C05 | 177.7° | 180.0° |
C10 | C08 | N07 | C06 | 177.5° | 179.9° |
C08 | C10 | C15 | H151 | 1.1° | 0.1° |
C10 | C08 | N09 | H09 | 2.3° | 0.7° |
C08 | N09 | C05 | H09 | 180.0° | 179.3° |
N09 | C08 | N07 | C06 | 0.3° | 0.7° |
C08 | N09 | C05 | C04 | 179.1° | 179.4° |
C08 | N09 | C05 | C06 | 0.2° | 0.4° |
N07 | C08 | N09 | C05 | 0.0° | 0.7° |
C08 | N07 | C06 | C05 | 0.4° | 0.5° |
C08 | N07 | C06 | C01 | 177.8° | 180.0° |
N07 | C08 | N09 | H09 | 180.0° | 179.9° |
N09 | C05 | C06 | N07 | 0.4° | 0.1° |
N09 | C05 | C04 | C06 | 179.2° | 179.8° |
N09 | C05 | C04 | C03 | 179.9° | 180.0° |
N09 | C05 | C06 | C01 | 178.2° | 179.7° |
N09 | C05 | C04 | H041 | 0.1° | 0.0° |
N07 | C06 | C05 | C04 | 179.0° | 179.9° |
N07 | C06 | C05 | C01 | 177.8° | 179.6° |
N07 | C06 | C01 | C02 | 179.0° | 180.0° |
N07 | C06 | C01 | C22 | 3.0° | 0.3° |
C05 | C04 | C03 | H041 | 180.0° | 180.0° |
C04 | C05 | C06 | C01 | 1.2° | 0.5° |
C05 | C04 | C03 | C02 | 1.8° | 0.0° |
C05 | C04 | C03 | H031 | 178.2° | 180.0° |
C04 | C05 | N09 | H09 | 0.9° | 0.2° |
C06 | C05 | C04 | C03 | 0.6° | 0.3° |
C05 | C06 | C01 | C02 | 1.9° | 0.5° |
C05 | C06 | C01 | C22 | 179.9° | 179.7° |
C06 | C05 | C04 | H041 | 179.4° | 179.8° |
C06 | C05 | N09 | H09 | 179.8° | 179.6° |
C04 | C03 | C02 | H031 | 180.0° | 179.9° |
C04 | C03 | C02 | C01 | 1.1° | 0.0° |
C04 | C03 | C02 | H021 | 178.9° | 179.9° |
C06 | C01 | C02 | C03 | 0.7° | 0.3° |
C06 | C01 | C02 | C22 | 178.0° | 179.8° |
C06 | C01 | C22 | N23 | 5.1° | 179.8° |
C06 | C01 | C22 | O29 | 174.6° | 0.2° |
C06 | C01 | C02 | H021 | 179.2° | 179.8° |
C03 | C02 | C01 | H021 | 180.0° | 179.9° |
C03 | C02 | C01 | C22 | 178.7° | 180.0° |
C02 | C03 | C04 | H041 | 178.2° | 180.0° |
C02 | C01 | C22 | N23 | 172.9° | 0.0° |
C02 | C01 | C22 | O29 | 7.4° | 180.0° |
C01 | C02 | C03 | H031 | 178.9° | 180.0° |
C01 | C22 | N23 | O29 | 179.7° | 180.0° |
C01 | C22 | N23 | C24 | 177.6° | 180.0° |
C22 | C01 | C02 | H021 | 1.2° | 0.1° |
C01 | C22 | N23 | H231 | 2.4° | 0.0° |
C22 | N23 | C24 | H231 | 180.0° | 179.9° |
C22 | N23 | C24 | N25 | 175.5° | 0.3° |
C22 | N23 | C24 | S28 | 0.1° | 180.0° |
N23 | C24 | N25 | S28 | 176.0° | 179.8° |
N23 | C24 | N25 | C26 | 178.6° | 179.8° |
C24 | N23 | C22 | O29 | 2.7° | 0.0° |
N23 | C24 | S28 | C27 | 178.0° | 180.0° |
C24 | N25 | C26 | C27 | 1.6° | 0.3° |
N25 | C24 | S28 | C27 | 2.4° | 0.3° |
C24 | N25 | C26 | H261 | 178.4° | 179.8° |
N25 | C24 | N23 | H231 | 4.5° | 179.6° |
C26 | N25 | C24 | S28 | 2.6° | 0.0° |
N25 | C26 | C27 | H261 | 180.0° | 179.5° |
N25 | C26 | C27 | S28 | 0.0° | 0.5° |
N25 | C26 | C27 | H271 | 179.9° | 179.4° |
O29 | C22 | N23 | H231 | 177.3° | 179.9° |
C24 | S28 | C27 | C26 | 1.3° | 0.4° |
C24 | S28 | C27 | H271 | 178.6° | 179.5° |
S28 | C24 | N23 | H231 | 179.9° | 0.1° |
C26 | C27 | S28 | H271 | 180.0° | 180.0° |
S28 | C27 | C26 | H261 | 180.0° | 180.0° |
H021 | C02 | C03 | H031 | 1.1° | 0.1° |
H031 | C03 | C04 | H041 | 1.8° | 0.1° |
H131 | C13 | C14 | H141 | 0.3° | 0.0° |
H131 | C13 | C12 | H121 | 0.3° | 0.2° |
H141 | C14 | C15 | H151 | 0.8° | 0.4° |
H171 | C17 | C18 | H181 | 49.6° | 178.4° |
H171 | C17 | C18 | H182 | 167.8° | 58.4° |
H172 | C17 | C18 | H181 | 69.3° | 58.4° |
H172 | C17 | C18 | H182 | 48.9° | 61.6° |
H181 | C18 | N19 | H192 | 42.7° | 175.5° |
H182 | C18 | N19 | H192 | 161.0° | 55.4° |
H211 | C21 | C20 | H201 | 63.2° | 61.7° |
H211 | C21 | C20 | H202 | 55.9° | 58.4° |
H212 | C21 | C20 | H201 | 55.8° | 58.5° |
H212 | C21 | C20 | H202 | 174.9° | 178.5° |
H201 | C20 | N19 | H192 | 45.0° | 55.4° |
H202 | C20 | N19 | H192 | 164.1° | 175.5° |
H261 | C26 | C27 | H271 | 0.1° | 0.0° |