A1ABZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | O22 | sing | 1.43Å | 1.41Å | |
| C02 | C03 | sing | 1.41Å | 1.39Å | |
| C02 | C18 | doub | 1.35Å | 1.41Å | |
| C03 | C04 | doub | 1.41Å | 1.43Å | |
| C03 | C15 | sing | 1.42Å | 1.48Å | |
| C04 | N19 | sing | 1.32Å | 1.35Å | |
| C05 | C06 | sing | 1.51Å | 1.50Å | |
| C05 | C14 | sing | 1.40Å | 1.53Å | |
| C05 | N19 | doub | 1.33Å | 1.34Å | |
| C06 | C07 | sing | 1.51Å | 1.55Å | |
| C07 | C08 | sing | 1.46Å | 1.52Å | Aromatic |
| C07 | C10 | doub | 1.34Å | 1.53Å | Aromatic |
| C08 | C09 | doub | 1.41Å | 1.44Å | Aromatic |
| C08 | C13 | sing | 1.40Å | 1.38Å | Aromatic |
| C09 | N28 | sing | 1.33Å | 1.35Å | Aromatic |
| C09 | N29 | sing | 1.37Å | 1.46Å | Aromatic |
| C10 | N29 | sing | 1.37Å | 1.35Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | N28 | doub | 1.32Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | O23 | doub | 1.22Å | 1.25Å | |
| C14 | O24 | sing | 1.35Å | 1.25Å | |
| C15 | C16 | doub | 1.36Å | 1.41Å | |
| C15 | O25 | sing | 1.36Å | 1.26Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| C16 | N30 | sing | 1.36Å | 1.40Å | |
| C18 | N30 | sing | 1.36Å | 1.34Å | |
| O20 | P27 | doub | 1.48Å | 1.50Å | |
| O21 | P27 | sing | 1.61Å | 1.55Å | |
| O22 | P27 | sing | 1.61Å | 1.75Å | |
| O26 | P27 | sing | 1.61Å | 1.57Å | |
| C04 | H041 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| O21 | H6 | sing | 0.97Å | 0.95Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C17 | H173 | sing | 1.09Å | 1.10Å | |
| N29 | H291 | sing | 0.97Å | 1.00Å | |
| O24 | H8 | sing | 0.97Å | 0.95Å | |
| O26 | H10 | sing | 0.97Å | 0.95Å | |
| N30 | H301 | sing | 0.97Å | 1.00Å | |
| O25 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | O22 | 110.8° | 109.5° |
| C01 | C02 | C03 | 121.5° | 120.3° |
| C01 | C02 | C18 | 118.6° | 120.3° |
| C02 | C01 | H011 | 109.1° | 109.5° |
| C02 | C01 | H012 | 109.1° | 109.5° |
| C01 | O22 | P27 | 116.1° | 123.0° |
| O22 | C01 | H011 | 109.1° | 109.4° |
| O22 | C01 | H012 | 109.2° | 109.4° |
| C03 | C02 | C18 | 119.9° | 119.4° |
| C02 | C03 | C04 | 120.8° | 120.7° |
| C02 | C03 | C15 | 119.3° | 118.6° |
| C02 | C18 | N30 | 121.0° | 120.8° |
| C02 | C18 | H181 | 119.5° | 119.6° |
| C04 | C03 | C15 | 119.9° | 120.7° |
| C03 | C04 | N19 | 122.7° | 120.1° |
| C03 | C04 | H041 | 118.6° | 120.0° |
| C03 | C15 | C16 | 117.5° | 119.2° |
| C03 | C15 | O25 | 121.9° | 120.4° |
| C04 | N19 | C05 | 128.6° | 120.0° |
| N19 | C04 | H041 | 118.7° | 120.0° |
| C06 | C05 | C14 | 116.0° | 120.0° |
| C06 | C05 | N19 | 127.7° | 120.0° |
| C05 | C06 | C07 | 118.1° | 109.5° |
| C05 | C06 | H062 | 107.3° | 109.5° |
| C05 | C06 | H061 | 107.3° | 109.5° |
| C14 | C05 | N19 | 115.8° | 120.0° |
| C05 | C14 | O23 | 117.2° | 120.0° |
| C05 | C14 | O24 | 115.8° | 120.0° |
| C06 | C07 | C08 | 116.3° | 126.6° |
| C06 | C07 | C10 | 113.9° | 126.6° |
| C07 | C06 | H062 | 107.3° | 109.4° |
| C07 | C06 | H061 | 107.3° | 109.5° |
| C08 | C07 | C10 | 102.7° | 106.9° |
| C07 | C08 | C09 | 108.1° | 106.2° |
| C07 | C08 | C13 | 134.9° | 134.3° |
| C07 | C10 | N29 | 108.2° | 109.9° |
| C07 | C10 | H3 | 125.9° | 125.0° |
| C09 | C08 | C13 | 117.0° | 119.5° |
| C08 | C09 | N28 | 125.7° | 119.8° |
| C08 | C09 | N29 | 106.8° | 107.0° |
| C08 | C13 | C12 | 119.4° | 118.0° |
| C08 | C13 | H131 | 120.3° | 121.0° |
| N28 | C09 | N29 | 127.5° | 133.2° |
| C09 | N28 | C11 | 114.9° | 121.7° |
| C09 | N29 | C10 | 111.0° | 110.1° |
| C09 | N29 | H291 | 124.5° | 125.0° |
| N29 | C10 | H3 | 125.9° | 125.1° |
| C10 | N29 | H291 | 124.5° | 124.9° |
| C12 | C11 | N28 | 123.7° | 121.6° |
| C11 | C12 | C13 | 119.3° | 119.4° |
| C11 | C12 | H121 | 120.4° | 120.3° |
| C12 | C11 | H111 | 118.2° | 119.2° |
| N28 | C11 | H111 | 118.2° | 119.2° |
| C12 | C13 | H131 | 120.3° | 121.0° |
| C13 | C12 | H121 | 120.3° | 120.3° |
| O23 | C14 | O24 | 127.0° | 120.0° |
| C14 | O24 | H8 | 109.5° | 114.0° |
| C16 | C15 | O25 | 120.5° | 120.4° |
| C15 | C16 | C17 | 119.5° | 119.7° |
| C15 | C16 | N30 | 119.9° | 120.6° |
| C15 | O25 | H1 | 109.5° | 114.0° |
| C17 | C16 | N30 | 120.5° | 119.7° |
| C16 | C17 | H171 | 109.5° | 109.5° |
| C16 | C17 | H172 | 109.5° | 109.5° |
| C16 | C17 | H173 | 109.5° | 109.4° |
| C16 | N30 | C18 | 122.4° | 121.5° |
| C16 | N30 | H301 | 118.8° | 119.3° |
| N30 | C18 | H181 | 119.5° | 119.7° |
| C18 | N30 | H301 | 118.8° | 119.2° |
| O20 | P27 | O21 | 119.0° | 109.5° |
| O20 | P27 | O22 | 106.8° | 109.4° |
| O20 | P27 | O26 | 112.5° | 109.5° |
| O21 | P27 | O22 | 102.8° | 109.4° |
| O21 | P27 | O26 | 112.7° | 109.5° |
| P27 | O21 | H6 | 109.5° | 114.0° |
| O22 | P27 | O26 | 100.7° | 109.5° |
| P27 | O26 | H10 | 109.5° | 113.9° |
| H011 | C01 | H012 | 109.5° | 109.5° |
| H062 | C06 | H061 | 109.5° | 109.4° |
| H171 | C17 | H172 | 109.4° | 109.4° |
| H171 | C17 | H173 | 109.5° | 109.5° |
| H172 | C17 | H173 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | O22 | H011 | 120.2° | 120.1° |
| C02 | C01 | O22 | H012 | 120.2° | 120.0° |
| C01 | C02 | C03 | C18 | 179.2° | 180.0° |
| C01 | C02 | C03 | C04 | 1.5° | 0.0° |
| C01 | C02 | C03 | C15 | 179.6° | 179.7° |
| C01 | C02 | C18 | N30 | 179.7° | 179.9° |
| C02 | C01 | O22 | P27 | 143.8° | 180.0° |
| C02 | C01 | H011 | H012 | 119.4° | 120.1° |
| C01 | C02 | C18 | H181 | 0.4° | 0.1° |
| O22 | C01 | C02 | C03 | 82.6° | 180.0° |
| O22 | C01 | C02 | C18 | 96.7° | 0.1° |
| C01 | O22 | P27 | O20 | 54.3° | 55.0° |
| C01 | O22 | P27 | O21 | 179.7° | 65.0° |
| C01 | O22 | P27 | O26 | 63.3° | 175.0° |
| O22 | C01 | H011 | H012 | 119.4° | 119.9° |
| C02 | C03 | C04 | C15 | 178.9° | 179.7° |
| C02 | C03 | C04 | N19 | 159.1° | 179.7° |
| C02 | C03 | C15 | C16 | 0.0° | 0.2° |
| C02 | C03 | C15 | O25 | 179.8° | 179.7° |
| C03 | C02 | C18 | N30 | 0.4° | 0.1° |
| C02 | C03 | C04 | H041 | 20.9° | 0.0° |
| C03 | C02 | C01 | H011 | 157.3° | 60.0° |
| C03 | C02 | C01 | H012 | 37.7° | 60.0° |
| C03 | C02 | C18 | H181 | 179.6° | 180.0° |
| C18 | C02 | C03 | C04 | 179.3° | 179.9° |
| C18 | C02 | C03 | C15 | 0.4° | 0.2° |
| C02 | C18 | N30 | C16 | 0.0° | 0.4° |
| C02 | C18 | N30 | H181 | 180.0° | 179.9° |
| C18 | C02 | C01 | H011 | 23.5° | 120.0° |
| C18 | C02 | C01 | H012 | 143.1° | 119.9° |
| C02 | C18 | N30 | H301 | 179.9° | 180.0° |
| C03 | C04 | N19 | H041 | 180.0° | 179.7° |
| C03 | C04 | N19 | C05 | 175.5° | 173.3° |
| C04 | C03 | C15 | C16 | 178.9° | 180.0° |
| C04 | C03 | C15 | O25 | 1.0° | 0.0° |
| C15 | C03 | C04 | N19 | 19.8° | 0.0° |
| C03 | C15 | C16 | O25 | 179.8° | 179.9° |
| C03 | C15 | C16 | C17 | 179.9° | 179.7° |
| C03 | C15 | C16 | N30 | 0.4° | 0.1° |
| C15 | C03 | C04 | H041 | 160.2° | 179.7° |
| C03 | C15 | O25 | H1 | 180.0° | 180.0° |
| C04 | N19 | C05 | C06 | 16.6° | 4.8° |
| C04 | N19 | C05 | C14 | 171.2° | 175.2° |
| C06 | C05 | C14 | N19 | 173.1° | 179.9° |
| C05 | C06 | C07 | H062 | 121.2° | 120.0° |
| C05 | C06 | C07 | H061 | 121.2° | 120.0° |
| C05 | C06 | C07 | C08 | 58.2° | 85.0° |
| C05 | C06 | C07 | C10 | 61.0° | 95.3° |
| C06 | C05 | C14 | O23 | 20.1° | 0.1° |
| C06 | C05 | C14 | O24 | 159.7° | 180.0° |
| C05 | C06 | H062 | H061 | 116.1° | 120.1° |
| C14 | C05 | C06 | C07 | 86.1° | 95.7° |
| C05 | C14 | O23 | O24 | 179.8° | 180.0° |
| C14 | C05 | C06 | H062 | 35.1° | 24.2° |
| C14 | C05 | C06 | H061 | 152.6° | 144.3° |
| C05 | C14 | O24 | H8 | 179.8° | 180.0° |
| N19 | C05 | C06 | C07 | 86.1° | 84.3° |
| N19 | C05 | C14 | O23 | 166.7° | 180.0° |
| N19 | C05 | C14 | O24 | 13.5° | 0.1° |
| C05 | N19 | C04 | H041 | 4.5° | 6.4° |
| N19 | C05 | C06 | H062 | 152.7° | 155.7° |
| N19 | C05 | C06 | H061 | 35.2° | 35.7° |
| C06 | C07 | C08 | C10 | 125.1° | 179.8° |
| C06 | C07 | C08 | C09 | 135.2° | 180.0° |
| C06 | C07 | C08 | C13 | 45.4° | 0.1° |
| C06 | C07 | C10 | N29 | 143.8° | 179.9° |
| C07 | C06 | H062 | H061 | 116.1° | 120.0° |
| C06 | C07 | C10 | H3 | 36.2° | 0.0° |
| C07 | C08 | C09 | C13 | 179.5° | 179.9° |
| C07 | C08 | C09 | N28 | 179.9° | 180.0° |
| C07 | C08 | C09 | N29 | 0.3° | 0.0° |
| C08 | C07 | C10 | N29 | 17.1° | 0.4° |
| C07 | C08 | C13 | C12 | 179.9° | 179.9° |
| C08 | C07 | C06 | H062 | 63.1° | 35.1° |
| C08 | C07 | C06 | H061 | 179.4° | 155.0° |
| C07 | C08 | C13 | H131 | 0.0° | 0.1° |
| C08 | C07 | C10 | H3 | 162.8° | 179.8° |
| C10 | C07 | C08 | C09 | 10.1° | 0.2° |
| C10 | C07 | C08 | C13 | 170.5° | 179.7° |
| C07 | C10 | N29 | C09 | 18.1° | 0.4° |
| C07 | C10 | N29 | H3 | 180.0° | 179.9° |
| C10 | C07 | C06 | H062 | 177.7° | 144.7° |
| C10 | C07 | C06 | H061 | 60.2° | 24.7° |
| C07 | C10 | N29 | H291 | 161.9° | 179.8° |
| C08 | C09 | N28 | N29 | 179.5° | 180.0° |
| C08 | C09 | N29 | C10 | 11.3° | 0.2° |
| C08 | C09 | N28 | C11 | 0.3° | 0.1° |
| C09 | C08 | C13 | C12 | 0.6° | 0.1° |
| C09 | C08 | C13 | H131 | 179.4° | 180.0° |
| C08 | C09 | N29 | H291 | 168.6° | 179.9° |
| C13 | C08 | C09 | N28 | 0.6° | 0.1° |
| C13 | C08 | C09 | N29 | 179.8° | 179.9° |
| C08 | C13 | C12 | C11 | 0.3° | 0.1° |
| C08 | C13 | C12 | H131 | 180.0° | 179.9° |
| C08 | C13 | C12 | H121 | 179.7° | 179.9° |
| N28 | C09 | N29 | C10 | 168.2° | 179.8° |
| C09 | N28 | C11 | C12 | 0.0° | 0.1° |
| C09 | N28 | C11 | H111 | 180.0° | 180.0° |
| N28 | C09 | N29 | H291 | 11.8° | 0.1° |
| C09 | N29 | C10 | H291 | 180.0° | 179.9° |
| N29 | C09 | N28 | C11 | 179.8° | 179.9° |
| C09 | N29 | C10 | H3 | 161.9° | 179.7° |
| C12 | C11 | N28 | H111 | 180.0° | 179.9° |
| C11 | C12 | C13 | H121 | 180.0° | 180.0° |
| C11 | C12 | C13 | H131 | 179.6° | 180.0° |
| N28 | C11 | C12 | C13 | 0.0° | 0.1° |
| N28 | C11 | C12 | H121 | 180.0° | 179.9° |
| C13 | C12 | C11 | H111 | 180.0° | 180.0° |
| O23 | C14 | O24 | H8 | 0.0° | 0.0° |
| C15 | C16 | C17 | N30 | 179.7° | 179.7° |
| C15 | C16 | N30 | C18 | 0.4° | 0.4° |
| C15 | C16 | C17 | H171 | 180.0° | 179.7° |
| C15 | C16 | C17 | H172 | 60.0° | 60.3° |
| C15 | C16 | C17 | H173 | 60.0° | 59.7° |
| C15 | C16 | N30 | H301 | 179.7° | 180.0° |
| C16 | C15 | O25 | H1 | 0.2° | 0.1° |
| O25 | C15 | C16 | C17 | 0.1° | 0.4° |
| O25 | C15 | C16 | N30 | 179.8° | 180.0° |
| C17 | C16 | N30 | C18 | 179.9° | 180.0° |
| C16 | C17 | H171 | H172 | 120.0° | 120.0° |
| C16 | C17 | H171 | H173 | 120.0° | 120.0° |
| C16 | C17 | H172 | H173 | 120.0° | 120.0° |
| C17 | C16 | N30 | H301 | 0.1° | 0.3° |
| C16 | N30 | C18 | H301 | 180.0° | 179.6° |
| C16 | N30 | C18 | H181 | 180.0° | 179.7° |
| N30 | C16 | C17 | H171 | 0.3° | 0.0° |
| N30 | C16 | C17 | H172 | 119.7° | 120.0° |
| N30 | C16 | C17 | H173 | 120.3° | 120.0° |
| O20 | P27 | O21 | O22 | 117.6° | 120.0° |
| O20 | P27 | O21 | O26 | 134.9° | 120.1° |
| O20 | P27 | O22 | O26 | 117.6° | 120.0° |
| O20 | P27 | O21 | H6 | 0.0° | 180.0° |
| O20 | P27 | O26 | H10 | 0.0° | 60.0° |
| O21 | P27 | O22 | O26 | 116.4° | 120.0° |
| O21 | P27 | O26 | H10 | 137.9° | 60.0° |
| P27 | O22 | C01 | H011 | 96.0° | 60.0° |
| P27 | O22 | C01 | H012 | 23.6° | 59.9° |
| O22 | P27 | O21 | H6 | 117.6° | 60.0° |
| O22 | P27 | O26 | H10 | 113.3° | 180.0° |
| O26 | P27 | O21 | H6 | 134.9° | 59.9° |
| H131 | C13 | C12 | H121 | 0.4° | 0.0° |
| H121 | C12 | C11 | H111 | 0.0° | 0.0° |
| H3 | C10 | N29 | H291 | 18.1° | 0.1° |
| H181 | C18 | N30 | H301 | 0.0° | 0.1° |
| H171 | C17 | H172 | H173 | 120.0° | 120.0° |
