GWL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C03 | C02 | sing | 1.53Å | 1.57Å | |
| C02 | C01 | sing | 1.51Å | 1.56Å | |
| C04 | C01 | doub | 1.38Å | 1.37Å | Aromatic |
| C06 | O05 | sing | 1.43Å | 1.49Å | |
| C07 | C06 | sing | 1.53Å | 1.62Å | |
| C08 | C07 | sing | 1.53Å | 1.60Å | |
| O09 | C08 | sing | 1.43Å | 1.43Å | |
| C10 | O09 | sing | 1.36Å | 1.43Å | |
| C12 | C11 | doub | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.35Å | Aromatic |
| C13 | C10 | doub | 1.39Å | 1.43Å | Aromatic |
| C15 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C15 | sing | 1.51Å | 1.53Å | |
| O17 | C16 | doub | 1.21Å | 1.27Å | |
| N18 | C16 | sing | 1.35Å | 1.42Å | |
| C14 | C13 | sing | 1.51Å | 1.53Å | |
| C19 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.42Å | Aromatic |
| O05 | C04 | sing | 1.36Å | 1.42Å | |
| C21 | C04 | sing | 1.40Å | 1.41Å | Aromatic |
| C23 | N22 | sing | 1.33Å | 1.34Å | Aromatic |
| N24 | C23 | sing | 1.39Å | 1.46Å | |
| N25 | C23 | doub | 1.32Å | 1.36Å | Aromatic |
| N22 | C21 | doub | 1.33Å | 1.37Å | Aromatic |
| N26 | C21 | sing | 1.39Å | 1.41Å | |
| C01 | N25 | sing | 1.33Å | 1.39Å | Aromatic |
| C12 | C20 | sing | 1.38Å | 1.45Å | Aromatic |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H033 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å | |
| N18 | H182 | sing | 0.97Å | 1.00Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| N24 | H241 | sing | 0.97Å | 1.00Å | |
| N24 | H242 | sing | 0.97Å | 1.00Å | |
| N26 | H261 | sing | 0.97Å | 1.00Å | |
| N26 | H262 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | C01 | 115.2° | 109.5° |
| C03 | C02 | H021 | 108.0° | 109.5° |
| C03 | C02 | H022 | 108.0° | 109.5° |
| C02 | C03 | H031 | 109.5° | 109.5° |
| C02 | C03 | H033 | 109.5° | 109.5° |
| C02 | C03 | H032 | 109.5° | 109.5° |
| C02 | C01 | C04 | 124.5° | 120.4° |
| C02 | C01 | N25 | 112.6° | 120.4° |
| C01 | C02 | H021 | 108.1° | 109.5° |
| C01 | C02 | H022 | 108.1° | 109.4° |
| C01 | C04 | O05 | 120.9° | 120.7° |
| C01 | C04 | C21 | 118.0° | 118.5° |
| C04 | C01 | N25 | 123.0° | 119.2° |
| O05 | C06 | C07 | 105.1° | 109.5° |
| C06 | O05 | C04 | 119.7° | 117.0° |
| O05 | C06 | H061 | 110.6° | 109.5° |
| O05 | C06 | H062 | 110.6° | 109.5° |
| C06 | C07 | C08 | 111.9° | 109.5° |
| C07 | C06 | H061 | 110.5° | 109.4° |
| C07 | C06 | H062 | 110.6° | 109.4° |
| C06 | C07 | H072 | 108.9° | 109.4° |
| C06 | C07 | H071 | 108.8° | 109.4° |
| C07 | C08 | O09 | 107.1° | 109.5° |
| C08 | C07 | H072 | 108.9° | 109.5° |
| C08 | C07 | H071 | 108.9° | 109.5° |
| C07 | C08 | H082 | 110.1° | 109.5° |
| C07 | C08 | H081 | 110.1° | 109.5° |
| C08 | O09 | C10 | 119.4° | 117.0° |
| O09 | C08 | H082 | 110.0° | 109.5° |
| O09 | C08 | H081 | 110.0° | 109.4° |
| O09 | C10 | C11 | 120.6° | 120.1° |
| O09 | C10 | C13 | 115.0° | 120.1° |
| C12 | C11 | C10 | 123.0° | 120.0° |
| C11 | C12 | C20 | 115.6° | 120.1° |
| C12 | C11 | H111 | 118.5° | 120.1° |
| C11 | C12 | H121 | 122.2° | 120.0° |
| C11 | C10 | C13 | 124.4° | 119.9° |
| C10 | C11 | H111 | 118.5° | 120.0° |
| C10 | C13 | C14 | 126.0° | 120.0° |
| C10 | C13 | C19 | 113.5° | 120.0° |
| C14 | C15 | C16 | 116.8° | 109.5° |
| C15 | C14 | C13 | 119.7° | 109.5° |
| C15 | C14 | H142 | 106.9° | 109.5° |
| C15 | C14 | H141 | 106.8° | 109.4° |
| C14 | C15 | H151 | 107.6° | 109.5° |
| C14 | C15 | H152 | 107.6° | 109.5° |
| C15 | C16 | O17 | 119.3° | 120.0° |
| C15 | C16 | N18 | 126.2° | 120.0° |
| C16 | C15 | H151 | 107.6° | 109.5° |
| C16 | C15 | H152 | 107.6° | 109.4° |
| O17 | C16 | N18 | 114.5° | 120.0° |
| C16 | N18 | H181 | 120.0° | 120.0° |
| C16 | N18 | H182 | 120.0° | 120.0° |
| C14 | C13 | C19 | 120.5° | 120.0° |
| C13 | C14 | H142 | 106.8° | 109.5° |
| C13 | C14 | H141 | 106.8° | 109.5° |
| C13 | C19 | C20 | 124.0° | 120.0° |
| C13 | C19 | H191 | 118.0° | 120.0° |
| C19 | C20 | C12 | 119.5° | 120.1° |
| C20 | C19 | H191 | 118.0° | 119.9° |
| C19 | C20 | H201 | 120.3° | 119.9° |
| O05 | C04 | C21 | 121.1° | 120.8° |
| C04 | C21 | N22 | 120.3° | 119.0° |
| C04 | C21 | N26 | 120.6° | 120.5° |
| N22 | C23 | N24 | 121.3° | 119.1° |
| N22 | C23 | N25 | 126.9° | 121.7° |
| C23 | N22 | C21 | 117.5° | 120.7° |
| N24 | C23 | N25 | 111.8° | 119.1° |
| C23 | N24 | H241 | 109.5° | 120.0° |
| C23 | N24 | H242 | 109.5° | 120.0° |
| C23 | N25 | C01 | 114.4° | 121.0° |
| N22 | C21 | N26 | 119.0° | 120.5° |
| C21 | N26 | H261 | 109.5° | 119.9° |
| C21 | N26 | H262 | 109.5° | 120.0° |
| C20 | C12 | H121 | 122.2° | 120.0° |
| C12 | C20 | H201 | 120.3° | 120.0° |
| H021 | C02 | H022 | 109.5° | 109.5° |
| H031 | C03 | H033 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.4° |
| H033 | C03 | H032 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H082 | C08 | H081 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
| H151 | C15 | H152 | 109.4° | 109.4° |
| H181 | N18 | H182 | 120.0° | 120.0° |
| H241 | N24 | H242 | 109.5° | 120.0° |
| H261 | N26 | H262 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | C01 | H021 | 120.8° | 120.0° |
| C03 | C02 | C01 | H022 | 120.8° | 120.0° |
| C03 | C02 | C01 | C04 | 117.9° | 93.5° |
| C03 | C02 | C01 | N25 | 61.3° | 86.8° |
| C03 | C02 | H021 | H022 | 117.4° | 120.0° |
| C02 | C03 | H031 | H033 | 120.0° | 120.0° |
| C02 | C03 | H031 | H032 | 120.0° | 119.9° |
| C02 | C03 | H033 | H032 | 120.0° | 120.0° |
| C02 | C01 | C04 | N25 | 179.1° | 179.8° |
| C02 | C01 | C04 | O05 | 0.5° | 0.2° |
| C02 | C01 | C04 | C21 | 178.3° | 179.7° |
| C02 | C01 | N25 | C23 | 179.8° | 179.7° |
| C01 | C02 | H021 | H022 | 117.4° | 120.0° |
| C01 | C02 | C03 | H031 | 180.0° | 177.6° |
| C01 | C02 | C03 | H033 | 60.0° | 57.6° |
| C01 | C02 | C03 | H032 | 60.0° | 62.5° |
| C01 | C04 | O05 | C06 | 96.0° | 95.1° |
| C01 | C04 | O05 | C21 | 178.7° | 180.0° |
| C04 | C01 | N25 | C23 | 1.0° | 0.1° |
| C01 | C04 | C21 | N22 | 2.6° | 0.0° |
| C01 | C04 | C21 | N26 | 178.4° | 180.0° |
| C04 | C01 | C02 | H021 | 121.3° | 146.5° |
| C04 | C01 | C02 | H022 | 2.9° | 26.5° |
| O05 | C06 | C07 | H061 | 119.3° | 120.0° |
| O05 | C06 | C07 | H062 | 119.3° | 120.1° |
| O05 | C06 | C07 | C08 | 68.4° | 180.0° |
| C06 | O05 | C04 | C21 | 82.7° | 84.8° |
| O05 | C06 | H061 | H062 | 122.0° | 120.1° |
| O05 | C06 | C07 | H072 | 171.3° | 60.0° |
| O05 | C06 | C07 | H071 | 52.0° | 59.9° |
| C06 | C07 | C08 | H072 | 120.4° | 120.0° |
| C06 | C07 | C08 | H071 | 120.3° | 120.0° |
| C06 | C07 | C08 | O09 | 46.2° | 180.0° |
| C07 | C06 | O05 | C04 | 175.9° | 177.6° |
| C07 | C06 | H061 | H062 | 122.0° | 119.9° |
| C06 | C07 | H072 | H071 | 118.9° | 119.9° |
| C06 | C07 | C08 | H082 | 165.8° | 60.0° |
| C06 | C07 | C08 | H081 | 73.4° | 60.0° |
| C07 | C08 | O09 | H082 | 119.6° | 120.0° |
| C07 | C08 | O09 | H081 | 119.7° | 120.0° |
| C07 | C08 | O09 | C10 | 169.4° | 180.0° |
| C08 | C07 | C06 | H061 | 50.9° | 60.0° |
| C08 | C07 | C06 | H062 | 172.3° | 60.0° |
| C08 | C07 | H072 | H071 | 118.9° | 120.1° |
| C07 | C08 | H082 | H081 | 121.1° | 120.0° |
| C08 | O09 | C10 | C11 | 3.3° | 0.0° |
| C08 | O09 | C10 | C13 | 177.1° | 179.7° |
| O09 | C08 | C07 | H072 | 74.2° | 60.0° |
| O09 | C08 | C07 | H071 | 166.5° | 60.0° |
| O09 | C08 | H082 | H081 | 121.1° | 120.0° |
| O09 | C10 | C11 | C12 | 178.3° | 179.9° |
| O09 | C10 | C11 | C13 | 179.6° | 179.7° |
| O09 | C10 | C13 | C14 | 0.6° | 0.1° |
| O09 | C10 | C13 | C19 | 178.4° | 180.0° |
| C10 | O09 | C08 | H082 | 71.0° | 60.0° |
| C10 | O09 | C08 | H081 | 49.8° | 60.0° |
| O09 | C10 | C11 | H111 | 1.7° | 0.0° |
| C12 | C11 | C10 | H111 | 180.0° | 179.9° |
| C12 | C11 | C10 | C13 | 1.3° | 0.2° |
| C11 | C12 | C20 | C19 | 0.3° | 0.4° |
| C11 | C12 | C20 | H121 | 180.0° | 179.8° |
| C11 | C12 | C20 | H201 | 179.7° | 180.0° |
| C11 | C10 | C13 | C14 | 179.0° | 179.8° |
| C11 | C10 | C13 | C19 | 1.1° | 0.3° |
| C10 | C11 | C12 | C20 | 0.8° | 0.1° |
| C10 | C11 | C12 | H121 | 179.3° | 179.9° |
| C10 | C13 | C14 | C15 | 73.5° | 84.9° |
| C10 | C13 | C14 | C19 | 177.7° | 179.9° |
| C10 | C13 | C19 | C20 | 0.7° | 0.0° |
| C13 | C10 | C11 | H111 | 178.8° | 179.7° |
| C10 | C13 | C14 | H142 | 47.9° | 155.0° |
| C10 | C13 | C14 | H141 | 165.0° | 35.0° |
| C10 | C13 | C19 | H191 | 179.3° | 179.9° |
| C14 | C15 | C16 | H151 | 121.1° | 120.1° |
| C14 | C15 | C16 | H152 | 121.1° | 120.0° |
| C14 | C15 | C16 | O17 | 56.1° | 0.1° |
| C14 | C15 | C16 | N18 | 123.3° | 180.0° |
| C15 | C14 | C13 | H142 | 121.5° | 120.0° |
| C15 | C14 | C13 | H141 | 121.4° | 119.9° |
| C15 | C14 | C13 | C19 | 108.8° | 95.0° |
| C15 | C14 | H142 | H141 | 115.4° | 119.9° |
| C14 | C15 | H151 | H152 | 116.7° | 120.0° |
| C15 | C16 | O17 | N18 | 179.5° | 180.0° |
| C16 | C15 | C14 | C13 | 63.4° | 180.0° |
| C16 | C15 | C14 | H142 | 175.2° | 59.9° |
| C16 | C15 | C14 | H141 | 58.1° | 60.0° |
| C16 | C15 | H151 | H152 | 116.7° | 119.9° |
| C15 | C16 | N18 | H181 | 179.5° | 0.0° |
| C15 | C16 | N18 | H182 | 0.6° | 180.0° |
| O17 | C16 | C15 | H151 | 177.2° | 120.1° |
| O17 | C16 | C15 | H152 | 65.0° | 120.0° |
| O17 | C16 | N18 | H181 | 0.0° | 180.0° |
| O17 | C16 | N18 | H182 | 180.0° | 0.0° |
| N18 | C16 | C15 | H151 | 2.2° | 59.9° |
| N18 | C16 | C15 | H152 | 115.6° | 60.0° |
| C16 | N18 | H181 | H182 | 180.0° | 180.0° |
| C14 | C13 | C19 | C20 | 178.7° | 179.9° |
| C13 | C14 | H142 | H141 | 115.3° | 120.0° |
| C13 | C14 | C15 | H151 | 175.6° | 59.9° |
| C13 | C14 | C15 | H152 | 57.7° | 60.0° |
| C14 | C13 | C19 | H191 | 1.3° | 0.0° |
| C13 | C19 | C20 | H191 | 180.0° | 180.0° |
| C13 | C19 | C20 | C12 | 0.3° | 0.3° |
| C19 | C13 | C14 | H142 | 129.8° | 25.1° |
| C19 | C13 | C14 | H141 | 12.7° | 145.1° |
| C13 | C19 | C20 | H201 | 179.7° | 180.0° |
| C19 | C20 | C12 | H201 | 180.0° | 179.7° |
| C19 | C20 | C12 | H121 | 179.7° | 179.8° |
| O05 | C04 | C21 | N22 | 178.7° | 180.0° |
| O05 | C04 | C21 | N26 | 2.9° | 0.0° |
| O05 | C04 | C01 | N25 | 179.6° | 180.0° |
| C04 | O05 | C06 | H061 | 56.6° | 62.4° |
| C04 | O05 | C06 | H062 | 64.8° | 57.6° |
| C04 | C21 | N22 | C23 | 2.3° | 0.0° |
| C04 | C21 | N22 | N26 | 175.9° | 180.0° |
| C21 | C04 | C01 | N25 | 0.9° | 0.0° |
| C04 | C21 | N26 | H261 | 175.8° | 0.0° |
| C04 | C21 | N26 | H262 | 55.8° | 180.0° |
| N22 | C23 | N24 | N25 | 179.2° | 179.9° |
| C23 | N22 | C21 | N26 | 178.1° | 180.0° |
| N22 | C23 | N25 | C01 | 1.4° | 0.1° |
| N22 | C23 | N24 | H241 | 0.0° | 0.1° |
| N22 | C23 | N24 | H242 | 120.0° | 179.9° |
| N24 | C23 | N22 | C21 | 178.9° | 180.0° |
| N24 | C23 | N25 | C01 | 179.4° | 180.0° |
| C23 | N24 | H241 | H242 | 120.0° | 179.9° |
| N25 | C23 | N22 | C21 | 0.2° | 0.0° |
| N25 | C23 | N24 | H241 | 179.3° | 180.0° |
| N25 | C23 | N24 | H242 | 59.2° | 0.1° |
| N22 | C21 | N26 | H261 | 0.0° | 179.9° |
| N22 | C21 | N26 | H262 | 120.0° | 0.0° |
| C21 | N26 | H261 | H262 | 120.0° | 180.0° |
| N25 | C01 | C02 | H021 | 59.5° | 33.3° |
| N25 | C01 | C02 | H022 | 177.9° | 153.3° |
| C20 | C12 | C11 | H111 | 179.3° | 180.0° |
| C12 | C20 | C19 | H191 | 179.7° | 179.7° |
| H021 | C02 | C03 | H031 | 59.1° | 62.4° |
| H021 | C02 | C03 | H033 | 60.9° | 177.6° |
| H021 | C02 | C03 | H032 | 179.1° | 57.6° |
| H022 | C02 | C03 | H031 | 59.2° | 57.6° |
| H022 | C02 | C03 | H033 | 179.2° | 62.4° |
| H022 | C02 | C03 | H032 | 60.8° | 177.6° |
| H031 | C03 | H033 | H032 | 120.0° | 120.0° |
| H061 | C06 | C07 | H072 | 69.4° | 180.0° |
| H061 | C06 | C07 | H071 | 171.3° | 60.0° |
| H062 | C06 | C07 | H072 | 51.9° | 60.1° |
| H062 | C06 | C07 | H071 | 67.4° | NaN° |
| H072 | C07 | C08 | H082 | 45.4° | 180.0° |
| H072 | C07 | C08 | H081 | 166.2° | 60.0° |
| H071 | C07 | C08 | H082 | 73.8° | 60.0° |
| H071 | C07 | C08 | H081 | 46.9° | 180.0° |
| H111 | C11 | C12 | H121 | 0.7° | 0.1° |
| H121 | C12 | C20 | H201 | 0.3° | 0.1° |
| H142 | C14 | C15 | H151 | 54.1° | 180.0° |
| H142 | C14 | C15 | H152 | 63.7° | 60.0° |
| H141 | C14 | C15 | H151 | 63.0° | 60.0° |
| H141 | C14 | C15 | H152 | 179.2° | 180.0° |
| H191 | C19 | C20 | H201 | 0.3° | 0.0° |
