ZWG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | N19 | sing | 1.32Å | 1.32Å | Aromatic |
| C17 | C16 | sing | 1.40Å | 1.39Å | Aromatic |
| N19 | C20 | doub | 1.33Å | 1.37Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C16 | C13 | sing | 1.48Å | 1.41Å | |
| C16 | C24 | doub | 1.41Å | 1.42Å | Aromatic |
| O08 | C07 | doub | 1.21Å | 1.18Å | |
| C11 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C20 | C24 | sing | 1.41Å | 1.38Å | Aromatic |
| C20 | N21 | sing | 1.37Å | 1.34Å | Aromatic |
| N06 | C05 | sing | 1.47Å | 1.44Å | |
| C24 | C23 | sing | 1.46Å | 1.42Å | Aromatic |
| C07 | C05 | sing | 1.51Å | 1.52Å | |
| C07 | N09 | sing | 1.35Å | 1.46Å | |
| C10 | N09 | sing | 1.40Å | 1.46Å | |
| C10 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| N21 | C22 | sing | 1.37Å | 1.32Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.55Å | |
| C23 | C22 | doub | 1.34Å | 1.38Å | Aromatic |
| C04 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | C03 | sing | 1.53Å | 1.53Å | |
| C02 | C01 | sing | 1.53Å | 1.53Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N06 | H062 | sing | 1.01Å | 1.00Å | |
| N06 | H1 | sing | 1.01Å | 1.00Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N21 | H211 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C18 | N19 | 121.5° | 121.7° |
| C18 | C17 | C16 | 121.2° | 119.3° |
| C18 | C17 | H171 | 119.4° | 120.3° |
| C17 | C18 | H181 | 119.2° | 119.2° |
| C18 | N19 | C20 | 119.3° | 122.0° |
| N19 | C18 | H181 | 119.3° | 119.1° |
| C17 | C16 | C13 | 122.9° | 121.1° |
| C17 | C16 | C24 | 115.7° | 117.8° |
| C16 | C17 | H171 | 119.4° | 120.4° |
| N19 | C20 | C24 | 121.9° | 119.9° |
| N19 | C20 | N21 | 131.1° | 133.1° |
| C11 | C12 | C13 | 120.2° | 119.9° |
| C12 | C11 | C10 | 121.0° | 120.1° |
| C12 | C11 | H111 | 119.5° | 119.9° |
| C11 | C12 | H121 | 119.9° | 120.1° |
| C12 | C13 | C16 | 123.6° | 120.0° |
| C12 | C13 | C14 | 118.4° | 119.9° |
| C13 | C12 | H121 | 119.9° | 120.0° |
| C13 | C16 | C24 | 121.2° | 121.1° |
| C16 | C13 | C14 | 117.8° | 120.1° |
| C16 | C24 | C20 | 120.3° | 119.4° |
| C16 | C24 | C23 | 131.8° | 134.3° |
| O08 | C07 | C05 | 116.9° | 120.0° |
| O08 | C07 | N09 | 123.1° | 120.0° |
| C11 | C10 | N09 | 123.0° | 120.0° |
| C11 | C10 | C15 | 118.8° | 120.1° |
| C10 | C11 | H111 | 119.5° | 120.0° |
| C13 | C14 | C15 | 121.8° | 119.9° |
| C13 | C14 | H141 | 119.1° | 120.1° |
| C24 | C20 | N21 | 107.0° | 107.0° |
| C20 | C24 | C23 | 107.9° | 106.3° |
| C20 | N21 | C22 | 110.8° | 110.1° |
| C20 | N21 | H211 | 124.6° | 125.0° |
| N06 | C05 | C07 | 106.8° | 109.5° |
| N06 | C05 | C04 | 110.8° | 109.5° |
| N06 | C05 | H051 | 110.9° | 109.5° |
| C05 | N06 | H062 | 109.5° | 110.9° |
| C05 | N06 | H1 | 109.5° | 111.0° |
| C24 | C23 | C22 | 104.6° | 106.9° |
| C24 | C23 | H231 | 127.7° | 126.6° |
| C05 | C07 | N09 | 120.0° | 120.0° |
| C07 | C05 | C04 | 109.0° | 109.5° |
| C07 | C05 | H051 | 109.8° | 109.4° |
| C07 | N09 | C10 | 123.0° | 120.0° |
| C07 | N09 | H091 | 118.5° | 119.9° |
| N09 | C10 | C15 | 118.1° | 119.9° |
| C10 | N09 | H091 | 118.5° | 120.1° |
| C10 | C15 | C14 | 119.7° | 120.1° |
| C10 | C15 | H151 | 120.2° | 119.9° |
| C14 | C15 | H151 | 120.1° | 120.0° |
| C15 | C14 | H141 | 119.1° | 120.0° |
| N21 | C22 | C23 | 109.7° | 109.8° |
| N21 | C22 | H221 | 125.1° | 125.1° |
| C22 | N21 | H211 | 124.6° | 124.9° |
| C05 | C04 | C02 | 108.7° | 109.5° |
| C05 | C04 | H042 | 109.7° | 109.5° |
| C05 | C04 | H041 | 109.6° | 109.5° |
| C04 | C05 | H051 | 109.5° | 109.5° |
| C23 | C22 | H221 | 125.1° | 125.1° |
| C22 | C23 | H231 | 127.7° | 126.6° |
| C04 | C02 | C03 | 107.9° | 109.5° |
| C04 | C02 | C01 | 118.1° | 109.5° |
| C04 | C02 | H021 | 106.4° | 109.5° |
| C02 | C04 | H042 | 109.7° | 109.5° |
| C02 | C04 | H041 | 109.7° | 109.5° |
| C03 | C02 | C01 | 111.1° | 109.5° |
| C03 | C02 | H021 | 106.3° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C01 | C02 | H021 | 106.3° | 109.5° |
| H013 | C01 | H012 | 109.4° | 109.4° |
| H013 | C01 | H011 | 109.5° | 109.4° |
| H012 | C01 | H011 | 109.5° | 109.5° |
| H032 | C03 | H033 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.4° | 109.4° |
| H033 | C03 | H031 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H062 | N06 | H1 | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C18 | N19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C18 | N19 | C20 | 0.6° | 0.0° |
| C18 | C17 | C16 | C13 | 176.7° | 179.8° |
| C18 | C17 | C16 | C24 | 1.1° | 0.3° |
| N19 | C18 | C17 | C16 | 0.9° | 0.0° |
| C18 | N19 | C20 | C24 | 0.6° | 0.2° |
| C18 | N19 | C20 | N21 | 178.9° | 179.5° |
| N19 | C18 | C17 | H171 | 179.1° | 179.7° |
| C17 | C16 | C13 | C12 | 37.9° | 130.3° |
| C17 | C16 | C13 | C24 | 175.4° | 179.9° |
| C17 | C16 | C13 | C14 | 136.9° | 50.0° |
| C17 | C16 | C24 | C20 | 1.2° | 0.6° |
| C17 | C16 | C24 | C23 | 178.9° | 179.4° |
| C16 | C17 | C18 | H181 | 179.1° | 180.0° |
| N19 | C20 | C24 | C16 | 1.0° | 0.5° |
| N19 | C20 | C24 | N21 | 178.6° | 179.5° |
| N19 | C20 | C24 | C23 | 179.1° | 179.5° |
| N19 | C20 | N21 | C22 | 178.9° | 179.3° |
| C20 | N19 | C18 | H181 | 179.4° | 180.0° |
| N19 | C20 | N21 | H211 | 1.0° | 0.6° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | C16 | 177.0° | 179.9° |
| C12 | C11 | C10 | H111 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.2° | 0.2° |
| C12 | C11 | C10 | N09 | 177.8° | 180.0° |
| C12 | C11 | C10 | C15 | 2.1° | 0.3° |
| C12 | C13 | C16 | C14 | 174.8° | 179.7° |
| C12 | C13 | C16 | C24 | 146.7° | 49.8° |
| C13 | C12 | C11 | C10 | 1.9° | 0.1° |
| C12 | C13 | C14 | C15 | 2.8° | 0.3° |
| C13 | C12 | C11 | H111 | 178.1° | 180.0° |
| C12 | C13 | C14 | H141 | 177.2° | 180.0° |
| C13 | C16 | C24 | C20 | 176.9° | 179.5° |
| C13 | C16 | C24 | C23 | 3.2° | 0.5° |
| C16 | C13 | C14 | C15 | 177.9° | 180.0° |
| C13 | C16 | C17 | H171 | 3.3° | 0.0° |
| C16 | C13 | C12 | H121 | 3.0° | 0.0° |
| C16 | C13 | C14 | H141 | 2.1° | 0.3° |
| C24 | C16 | C13 | C14 | 38.5° | 130.0° |
| C16 | C24 | C20 | C23 | 179.9° | 180.0° |
| C16 | C24 | C20 | N21 | 179.6° | 180.0° |
| C16 | C24 | C23 | C22 | 179.8° | 180.0° |
| C24 | C16 | C17 | H171 | 178.9° | 180.0° |
| C16 | C24 | C23 | H231 | 0.2° | 0.0° |
| O08 | C07 | C05 | N06 | 35.3° | 20.1° |
| O08 | C07 | C05 | N09 | 178.4° | 179.9° |
| O08 | C07 | N09 | C10 | 4.2° | 4.6° |
| O08 | C07 | C05 | C04 | 84.4° | 99.9° |
| O08 | C07 | C05 | H051 | 155.7° | 140.1° |
| O08 | C07 | N09 | H091 | 175.9° | 175.4° |
| C11 | C10 | N09 | C07 | 6.7° | 35.4° |
| C11 | C10 | N09 | C15 | 175.7° | 179.7° |
| C11 | C10 | C15 | C14 | 2.6° | 0.3° |
| C11 | C10 | C15 | H151 | 177.4° | 179.7° |
| C10 | C11 | C12 | H121 | 178.1° | 180.0° |
| C11 | C10 | N09 | H091 | 173.2° | 144.6° |
| C13 | C14 | C15 | C10 | 3.0° | 0.0° |
| C13 | C14 | C15 | H141 | 180.0° | 179.7° |
| C13 | C14 | C15 | H151 | 177.0° | 179.9° |
| C14 | C13 | C12 | H121 | 177.8° | 179.7° |
| C24 | C20 | N21 | C22 | 0.5° | 0.0° |
| C20 | C24 | C23 | C22 | 0.3° | 0.0° |
| C20 | C24 | C23 | H231 | 179.7° | 180.0° |
| C24 | C20 | N21 | H211 | 179.5° | 180.0° |
| N21 | C20 | C24 | C23 | 0.5° | 0.0° |
| C20 | N21 | C22 | H211 | 180.0° | 179.9° |
| C20 | N21 | C22 | C23 | 0.3° | 0.1° |
| C20 | N21 | C22 | H221 | 179.6° | 180.0° |
| N06 | C05 | C07 | C04 | 119.8° | 120.0° |
| N06 | C05 | C07 | H051 | 120.3° | 120.0° |
| N06 | C05 | C07 | N09 | 143.1° | 160.0° |
| N06 | C05 | C04 | H051 | 122.7° | 120.0° |
| N06 | C05 | C04 | C02 | 158.0° | 65.0° |
| N06 | C05 | C04 | H042 | 82.1° | 55.0° |
| N06 | C05 | C04 | H041 | 38.1° | 175.0° |
| C05 | N06 | H062 | H1 | 120.0° | 123.9° |
| C24 | C23 | C22 | N21 | 0.0° | 0.1° |
| C24 | C23 | C22 | H231 | 180.0° | 179.9° |
| C24 | C23 | C22 | H221 | 179.9° | 180.0° |
| C05 | C07 | N09 | C10 | 177.5° | 175.3° |
| C07 | C05 | C04 | H051 | 120.1° | 120.0° |
| C07 | C05 | C04 | C02 | 84.8° | 175.0° |
| C07 | C05 | C04 | H042 | 35.1° | 65.0° |
| C07 | C05 | C04 | H041 | 155.3° | 55.0° |
| C07 | C05 | N06 | H062 | 180.0° | 60.1° |
| C07 | C05 | N06 | H1 | 60.0° | 63.9° |
| C05 | C07 | N09 | H091 | 2.4° | 4.7° |
| C07 | N09 | C10 | H091 | 180.0° | 180.0° |
| C07 | N09 | C10 | C15 | 177.6° | 144.9° |
| N09 | C07 | C05 | C04 | 97.2° | 80.0° |
| N09 | C07 | C05 | H051 | 22.7° | 40.0° |
| N09 | C10 | C15 | C14 | 178.5° | 180.0° |
| N09 | C10 | C15 | H151 | 1.5° | 0.1° |
| N09 | C10 | C11 | H111 | 2.2° | 0.0° |
| C10 | C15 | C14 | H151 | 180.0° | 180.0° |
| C15 | C10 | C11 | H111 | 177.9° | 179.7° |
| C10 | C15 | C14 | H141 | 177.0° | 179.7° |
| C15 | C10 | N09 | H091 | 2.5° | 35.0° |
| N21 | C22 | C23 | H221 | 180.0° | 180.0° |
| N21 | C22 | C23 | H231 | 180.0° | 180.0° |
| C05 | C04 | C02 | H042 | 119.9° | 120.0° |
| C05 | C04 | C02 | H041 | 119.9° | 120.0° |
| C05 | C04 | C02 | C03 | 102.9° | 175.0° |
| C05 | C04 | C02 | C01 | 130.1° | 65.0° |
| C05 | C04 | C02 | H021 | 10.8° | 55.0° |
| C05 | C04 | H042 | H041 | 120.3° | 120.0° |
| C04 | C05 | N06 | H062 | 61.4° | 60.0° |
| C04 | C05 | N06 | H1 | 58.6° | 176.0° |
| C23 | C22 | N21 | H211 | 179.6° | 180.0° |
| C04 | C02 | C03 | C01 | 130.9° | 120.0° |
| C04 | C02 | C03 | H021 | 113.8° | 120.0° |
| C04 | C02 | C01 | H021 | 119.3° | 120.0° |
| C04 | C02 | C01 | H013 | 180.0° | 60.0° |
| C04 | C02 | C01 | H012 | 60.0° | 59.9° |
| C04 | C02 | C01 | H011 | 60.0° | 180.0° |
| C04 | C02 | C03 | H032 | 180.0° | 60.0° |
| C04 | C02 | C03 | H033 | 60.0° | 60.0° |
| C04 | C02 | C03 | H031 | 60.0° | 180.0° |
| C02 | C04 | H042 | H041 | 120.4° | 120.0° |
| C02 | C04 | C05 | H051 | 35.3° | 55.0° |
| C03 | C02 | C01 | H021 | 115.3° | 120.0° |
| C03 | C02 | C01 | H013 | 54.6° | 180.0° |
| C03 | C02 | C01 | H012 | 65.4° | 60.1° |
| C03 | C02 | C01 | H011 | 174.6° | 60.0° |
| C02 | C03 | H032 | H033 | 120.0° | 120.0° |
| C02 | C03 | H032 | H031 | 120.0° | 120.0° |
| C02 | C03 | H033 | H031 | 120.0° | 120.0° |
| C03 | C02 | C04 | H042 | 17.0° | 55.0° |
| C03 | C02 | C04 | H041 | 137.3° | 65.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H013 | H011 | 120.0° | 120.1° |
| C02 | C01 | H012 | H011 | 120.0° | 120.1° |
| C01 | C02 | C03 | H032 | 49.1° | 60.0° |
| C01 | C02 | C03 | H033 | 169.1° | 180.0° |
| C01 | C02 | C03 | H031 | 70.9° | 60.0° |
| C01 | C02 | C04 | H042 | 110.0° | 175.0° |
| C01 | C02 | C04 | H041 | 10.3° | 55.0° |
| H151 | C15 | C14 | H141 | 3.0° | 0.2° |
| H171 | C17 | C18 | H181 | 0.9° | 0.3° |
| H221 | C22 | C23 | H231 | 0.0° | 0.0° |
| H221 | C22 | N21 | H211 | 0.4° | 0.1° |
| H013 | C01 | H012 | H011 | 120.0° | 119.9° |
| H013 | C01 | C02 | H021 | 60.7° | 60.0° |
| H012 | C01 | C02 | H021 | 179.3° | 179.9° |
| H011 | C01 | C02 | H021 | 59.3° | 60.0° |
| H021 | C02 | C03 | H032 | 66.2° | 180.0° |
| H021 | C02 | C03 | H033 | 53.8° | 60.0° |
| H021 | C02 | C03 | H031 | 173.8° | 60.0° |
| H021 | C02 | C04 | H042 | 130.7° | 65.0° |
| H021 | C02 | C04 | H041 | 109.0° | 175.0° |
| H032 | C03 | H033 | H031 | 119.9° | 119.9° |
| H042 | C04 | C05 | H051 | 155.2° | 175.1° |
| H041 | C04 | C05 | H051 | 84.6° | 65.0° |
| H051 | C05 | N06 | H062 | 60.4° | 180.0° |
| H051 | C05 | N06 | H1 | 179.6° | 56.0° |
| H111 | C11 | C12 | H121 | 1.9° | 0.0° |
