WWN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C06 | sing | 1.53Å | 1.53Å | |
| C07 | C08 | sing | 1.53Å | 1.53Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C09 | C04 | sing | 1.53Å | 1.52Å | |
| C04 | C03 | sing | 1.53Å | 1.55Å | |
| C13 | C12 | sing | 1.53Å | 1.53Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| N10 | C02 | sing | 1.35Å | 1.46Å | |
| N10 | C11 | sing | 1.46Å | 1.46Å | |
| C02 | O01 | doub | 1.21Å | 1.18Å | |
| C11 | C14 | sing | 1.53Å | 1.54Å | |
| C14 | N15 | sing | 1.46Å | 1.45Å | |
| N15 | C16 | sing | 1.39Å | 1.44Å | |
| C16 | N24 | doub | 1.33Å | 1.32Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| N18 | C17 | sing | 1.38Å | 1.35Å | Aromatic |
| N18 | C19 | sing | 1.35Å | 1.33Å | Aromatic |
| N24 | C23 | sing | 1.32Å | 1.34Å | Aromatic |
| C17 | C21 | doub | 1.40Å | 1.37Å | Aromatic |
| C19 | N20 | doub | 1.30Å | 1.35Å | Aromatic |
| C23 | N22 | doub | 1.31Å | 1.31Å | Aromatic |
| C21 | N20 | sing | 1.35Å | 1.35Å | Aromatic |
| C21 | N22 | sing | 1.34Å | 1.35Å | Aromatic |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C05 | H052 | 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 | H081 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N18 | H181 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C06 | C07 | C08 | 111.5° | 109.5° |
| C07 | C06 | C05 | 112.8° | 109.4° |
| C07 | C06 | H061 | 108.6° | 109.4° |
| C07 | C06 | H062 | 108.6° | 109.5° |
| C06 | C07 | H072 | 108.9° | 109.5° |
| C06 | C07 | H071 | 108.9° | 109.4° |
| C07 | C08 | C09 | 111.9° | 109.5° |
| C08 | C07 | H072 | 109.0° | 109.5° |
| C08 | C07 | H071 | 109.0° | 109.5° |
| C07 | C08 | H081 | 108.9° | 109.5° |
| C07 | C08 | H082 | 108.9° | 109.4° |
| C06 | C05 | C04 | 113.2° | 109.5° |
| C06 | C05 | H051 | 108.5° | 109.4° |
| C06 | C05 | H052 | 108.6° | 109.4° |
| C05 | C06 | H061 | 108.7° | 109.5° |
| C05 | C06 | H062 | 108.6° | 109.5° |
| C08 | C09 | C04 | 110.8° | 109.5° |
| C09 | C08 | H081 | 108.8° | 109.5° |
| C09 | C08 | H082 | 108.8° | 109.4° |
| C08 | C09 | H092 | 109.1° | 109.5° |
| C08 | C09 | H091 | 109.1° | 109.5° |
| C05 | C04 | C09 | 110.2° | 109.5° |
| C05 | C04 | C03 | 112.4° | 109.5° |
| C05 | C04 | H041 | 108.8° | 109.5° |
| C04 | C05 | H051 | 108.5° | 109.5° |
| C04 | C05 | H052 | 108.5° | 109.5° |
| C09 | C04 | C03 | 107.9° | 109.5° |
| C09 | C04 | H041 | 108.9° | 109.5° |
| C04 | C09 | H092 | 109.1° | 109.4° |
| C04 | C09 | H091 | 109.2° | 109.5° |
| C04 | C03 | C02 | 111.7° | 109.4° |
| C04 | C03 | H032 | 108.9° | 109.5° |
| C04 | C03 | H031 | 108.9° | 109.5° |
| C03 | C04 | H041 | 108.6° | 109.5° |
| C13 | C12 | C11 | 115.2° | 109.5° |
| C12 | C13 | H133 | 109.5° | 109.5° |
| C12 | C13 | H131 | 109.5° | 109.5° |
| C12 | C13 | H132 | 109.5° | 109.5° |
| C13 | C12 | H121 | 108.0° | 109.5° |
| C13 | C12 | H122 | 108.0° | 109.5° |
| C03 | C02 | N10 | 116.3° | 120.0° |
| C03 | C02 | O01 | 121.3° | 120.0° |
| C02 | C03 | H032 | 108.9° | 109.4° |
| C02 | C03 | H031 | 108.9° | 109.5° |
| C12 | C11 | N10 | 110.8° | 109.4° |
| C12 | C11 | C14 | 108.1° | 109.5° |
| C11 | C12 | H121 | 108.0° | 109.4° |
| C11 | C12 | H122 | 108.0° | 109.5° |
| C12 | C11 | H111 | 109.9° | 109.5° |
| C02 | N10 | C11 | 120.7° | 120.0° |
| N10 | C02 | O01 | 122.4° | 120.0° |
| C02 | N10 | H101 | 119.7° | 120.0° |
| N10 | C11 | C14 | 107.8° | 109.5° |
| N10 | C11 | H111 | 110.7° | 109.5° |
| C11 | N10 | H101 | 119.7° | 120.0° |
| C11 | C14 | N15 | 111.4° | 109.5° |
| C11 | C14 | H141 | 109.0° | 109.5° |
| C11 | C14 | H142 | 109.0° | 109.5° |
| C14 | C11 | H111 | 109.6° | 109.5° |
| C14 | N15 | C16 | 119.1° | 120.0° |
| N15 | C14 | H141 | 109.0° | 109.5° |
| N15 | C14 | H142 | 109.0° | 109.5° |
| C14 | N15 | H151 | 107.0° | 120.0° |
| N15 | C16 | N24 | 120.3° | 120.7° |
| N15 | C16 | C17 | 120.7° | 120.8° |
| C16 | N15 | H151 | 107.0° | 120.0° |
| N24 | C16 | C17 | 119.0° | 118.5° |
| C16 | N24 | C23 | 120.0° | 121.1° |
| C16 | C17 | N18 | 133.5° | 135.3° |
| C16 | C17 | C21 | 117.8° | 118.6° |
| C17 | N18 | C19 | 106.9° | 107.2° |
| N18 | C17 | C21 | 108.7° | 106.1° |
| C17 | N18 | H181 | 126.5° | 126.4° |
| N18 | C19 | N20 | 109.8° | 110.1° |
| N18 | C19 | H191 | 125.1° | 124.9° |
| C19 | N18 | H181 | 126.6° | 126.4° |
| N24 | C23 | N22 | 124.0° | 122.5° |
| N24 | C23 | H231 | 118.0° | 118.7° |
| C17 | C21 | N20 | 107.1° | 106.8° |
| C17 | C21 | N22 | 121.3° | 118.7° |
| C19 | N20 | C21 | 107.4° | 109.8° |
| N20 | C19 | H191 | 125.1° | 125.0° |
| C23 | N22 | C21 | 117.9° | 120.6° |
| N22 | C23 | H231 | 118.0° | 118.8° |
| N20 | C21 | N22 | 131.6° | 134.5° |
| H141 | C14 | H142 | 109.5° | 109.5° |
| H133 | C13 | H131 | 109.5° | 109.5° |
| H133 | C13 | H132 | 109.5° | 109.4° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H121 | C12 | H122 | 109.5° | 109.5° |
| H032 | C03 | H031 | 109.5° | 109.5° |
| H051 | C05 | H052 | 109.5° | 109.5° |
| H061 | C06 | H062 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.5° |
| H081 | C08 | H082 | 109.4° | 109.5° |
| H092 | C09 | H091 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C06 | C07 | C08 | H072 | 120.3° | 120.0° |
| C06 | C07 | C08 | H071 | 120.3° | 120.0° |
| C07 | C06 | C05 | H061 | 120.5° | 120.0° |
| C07 | C06 | C05 | H062 | 120.5° | 120.0° |
| C06 | C07 | C08 | C09 | 53.7° | 60.0° |
| C07 | C06 | C05 | C04 | 50.4° | 60.0° |
| C07 | C06 | C05 | H051 | 170.9° | 60.0° |
| C07 | C06 | C05 | H052 | 70.2° | 180.0° |
| C07 | C06 | H061 | H062 | 118.5° | 120.0° |
| C06 | C07 | H072 | H071 | 119.1° | 120.0° |
| C06 | C07 | C08 | H081 | 174.1° | 180.0° |
| C06 | C07 | C08 | H082 | 66.7° | 59.9° |
| C08 | C07 | C06 | C05 | 49.3° | 60.0° |
| C07 | C08 | C09 | H081 | 120.4° | 120.0° |
| C07 | C08 | C09 | H082 | 120.4° | 119.9° |
| C07 | C08 | C09 | C04 | 58.3° | 60.0° |
| C08 | C07 | C06 | H061 | 71.2° | 180.0° |
| C08 | C07 | C06 | H062 | 169.8° | 60.0° |
| C08 | C07 | H072 | H071 | 119.1° | 120.0° |
| C07 | C08 | H081 | H082 | 118.9° | 120.0° |
| C07 | C08 | C09 | H092 | 61.9° | 179.9° |
| C07 | C08 | C09 | H091 | 178.5° | 60.0° |
| C06 | C05 | C04 | H051 | 120.5° | 120.0° |
| C06 | C05 | C04 | H052 | 120.6° | 120.0° |
| C06 | C05 | C04 | C09 | 53.9° | 60.0° |
| C06 | C05 | C04 | C03 | 174.2° | 180.0° |
| C06 | C05 | C04 | H041 | 65.5° | 60.0° |
| C06 | C05 | H051 | H052 | 118.3° | 119.9° |
| C05 | C06 | H061 | H062 | 118.5° | 120.0° |
| C05 | C06 | C07 | H072 | 71.0° | 60.0° |
| C05 | C06 | C07 | H071 | 169.6° | 180.0° |
| C08 | C09 | C04 | C05 | 57.4° | 60.0° |
| C08 | C09 | C04 | H092 | 120.2° | 120.0° |
| C08 | C09 | C04 | H091 | 120.2° | 120.0° |
| C08 | C09 | C04 | C03 | 179.6° | 180.0° |
| C08 | C09 | C04 | H041 | 61.9° | 60.0° |
| C09 | C08 | C07 | H072 | 66.6° | 60.0° |
| C09 | C08 | C07 | H071 | 174.0° | 180.0° |
| C09 | C08 | H081 | H082 | 118.8° | 120.0° |
| C08 | C09 | H092 | H091 | 119.4° | 120.0° |
| C05 | C04 | C09 | C03 | 123.0° | 120.0° |
| C05 | C04 | C09 | H041 | 119.3° | 120.0° |
| C05 | C04 | C03 | H041 | 120.4° | 120.0° |
| C05 | C04 | C03 | C02 | 70.1° | 175.0° |
| C05 | C04 | C03 | H032 | 50.2° | 65.0° |
| C05 | C04 | C03 | H031 | 169.5° | 55.0° |
| C04 | C05 | H051 | H052 | 118.3° | 120.0° |
| C04 | C05 | C06 | H061 | 70.1° | 179.9° |
| C04 | C05 | C06 | H062 | 170.8° | 60.0° |
| C05 | C04 | C09 | H092 | 62.8° | 180.0° |
| C05 | C04 | C09 | H091 | 177.6° | 60.0° |
| C09 | C04 | C03 | H041 | 117.9° | 120.0° |
| C09 | C04 | C03 | C02 | 168.2° | 65.0° |
| C09 | C04 | C03 | H032 | 71.4° | 55.0° |
| C09 | C04 | C03 | H031 | 47.9° | 175.0° |
| C09 | C04 | C05 | H051 | 174.4° | 60.0° |
| C09 | C04 | C05 | H052 | 66.7° | 180.0° |
| C04 | C09 | C08 | H081 | 178.7° | 180.0° |
| C04 | C09 | C08 | H082 | 62.1° | 60.0° |
| C04 | C09 | H092 | H091 | 119.4° | 120.0° |
| C04 | C03 | C02 | H032 | 120.3° | 120.0° |
| C04 | C03 | C02 | H031 | 120.3° | 120.0° |
| C04 | C03 | C02 | N10 | 103.8° | 180.0° |
| C04 | C03 | C02 | O01 | 74.4° | 0.0° |
| C04 | C03 | H032 | H031 | 118.9° | 120.0° |
| C03 | C04 | C05 | H051 | 65.2° | 60.0° |
| C03 | C04 | C05 | H052 | 53.7° | 60.0° |
| C03 | C04 | C09 | H092 | 60.2° | 60.0° |
| C03 | C04 | C09 | H091 | 59.4° | 60.0° |
| C13 | C12 | C11 | H121 | 120.9° | 120.0° |
| C13 | C12 | C11 | H122 | 120.8° | 120.0° |
| C13 | C12 | C11 | N10 | 66.0° | 65.0° |
| C13 | C12 | C11 | C14 | 176.1° | 175.0° |
| C12 | C13 | H133 | H131 | 120.0° | 120.0° |
| C12 | C13 | H133 | H132 | 120.0° | 120.0° |
| C12 | C13 | H131 | H132 | 120.0° | 120.0° |
| C13 | C12 | H121 | H122 | 117.4° | 120.1° |
| C13 | C12 | C11 | H111 | 56.6° | 55.0° |
| C03 | C02 | N10 | O01 | 178.1° | 179.9° |
| C03 | C02 | N10 | C11 | 179.9° | 180.0° |
| C02 | C03 | H032 | H031 | 119.0° | 120.0° |
| C02 | C03 | C04 | H041 | 50.3° | 55.0° |
| C03 | C02 | N10 | H101 | 0.1° | 0.1° |
| C12 | C11 | N10 | C02 | 104.2° | 85.0° |
| C12 | C11 | N10 | C14 | 118.1° | 120.0° |
| C12 | C11 | N10 | H111 | 122.1° | 120.0° |
| C12 | C11 | C14 | H111 | 119.7° | 120.0° |
| C12 | C11 | C14 | N15 | 175.9° | 175.0° |
| C12 | C11 | C14 | H141 | 63.8° | 65.0° |
| C12 | C11 | C14 | H142 | 55.6° | 55.0° |
| C11 | C12 | C13 | H133 | 180.0° | 60.0° |
| C11 | C12 | C13 | H131 | 60.0° | 60.0° |
| C11 | C12 | C13 | H132 | 60.0° | 180.0° |
| C11 | C12 | H121 | H122 | 117.3° | 120.0° |
| C12 | C11 | N10 | H101 | 75.8° | 95.0° |
| C02 | N10 | C11 | H101 | 180.0° | 179.9° |
| C02 | N10 | C11 | C14 | 137.7° | 155.0° |
| C02 | N10 | C11 | H111 | 17.9° | 35.0° |
| N10 | C02 | C03 | H032 | 16.5° | 60.0° |
| N10 | C02 | C03 | H031 | 135.9° | 59.9° |
| C11 | N10 | C02 | O01 | 1.7° | 0.1° |
| N10 | C11 | C14 | H111 | 120.5° | 120.0° |
| N10 | C11 | C14 | N15 | 56.1° | 55.0° |
| N10 | C11 | C14 | H141 | 176.3° | 175.0° |
| N10 | C11 | C14 | H142 | 64.2° | 65.0° |
| N10 | C11 | C12 | H121 | 173.1° | 175.0° |
| N10 | C11 | C12 | H122 | 54.8° | 55.0° |
| O01 | C02 | C03 | H032 | 165.3° | 120.0° |
| O01 | C02 | C03 | H031 | 46.0° | 120.0° |
| O01 | C02 | N10 | H101 | 178.3° | 180.0° |
| C11 | C14 | N15 | H141 | 120.3° | 120.0° |
| C11 | C14 | N15 | H142 | 120.3° | 120.0° |
| C11 | C14 | N15 | C16 | 85.8° | 180.0° |
| C11 | C14 | H141 | H142 | 119.1° | 120.0° |
| C14 | C11 | C12 | H121 | 55.2° | 55.0° |
| C14 | C11 | C12 | H122 | 63.1° | 65.0° |
| C14 | C11 | N10 | H101 | 42.3° | 25.0° |
| C11 | C14 | N15 | H151 | 152.9° | 0.1° |
| C14 | N15 | C16 | H151 | 121.4° | 179.9° |
| C14 | N15 | C16 | N24 | 10.4° | 0.0° |
| C14 | N15 | C16 | C17 | 169.2° | 179.7° |
| N15 | C14 | H141 | H142 | 119.1° | 120.0° |
| N15 | C14 | C11 | H111 | 64.4° | 65.1° |
| N15 | C16 | N24 | C17 | 179.6° | 179.7° |
| N15 | C16 | C17 | N18 | 0.4° | 0.3° |
| N15 | C16 | N24 | C23 | 179.5° | 179.7° |
| N15 | C16 | C17 | C21 | 179.8° | 179.7° |
| C16 | N15 | C14 | H141 | 34.5° | 60.0° |
| C16 | N15 | C14 | H142 | 153.9° | 60.0° |
| N24 | C16 | C17 | N18 | 179.2° | 180.0° |
| N24 | C16 | C17 | C21 | 0.2° | 0.0° |
| C16 | N24 | C23 | N22 | 1.3° | 0.0° |
| C16 | N24 | C23 | H231 | 178.7° | 180.0° |
| N24 | C16 | N15 | H151 | 131.8° | 179.9° |
| C16 | C17 | N18 | C21 | 179.5° | 180.0° |
| C16 | C17 | N18 | C19 | 179.5° | 180.0° |
| C17 | C16 | N24 | C23 | 0.1° | 0.0° |
| C16 | C17 | C21 | N20 | 179.9° | 180.0° |
| C16 | C17 | C21 | N22 | 0.5° | 0.1° |
| C17 | C16 | N15 | H151 | 47.9° | 0.3° |
| C16 | C17 | N18 | H181 | 0.5° | 0.0° |
| C17 | N18 | C19 | H181 | 180.0° | 180.0° |
| C17 | N18 | C19 | N20 | 1.4° | 0.0° |
| N18 | C17 | C21 | N20 | 0.3° | 0.0° |
| N18 | C17 | C21 | N22 | 180.0° | 180.0° |
| C17 | N18 | C19 | H191 | 178.6° | 179.9° |
| C19 | N18 | C17 | C21 | 1.1° | 0.0° |
| N18 | C19 | N20 | H191 | 180.0° | 179.9° |
| N18 | C19 | N20 | C21 | 1.3° | 0.0° |
| N24 | C23 | N22 | H231 | 180.0° | 180.0° |
| N24 | C23 | N22 | C21 | 1.9° | 0.0° |
| C17 | C21 | N20 | C19 | 0.6° | 0.0° |
| C17 | C21 | N22 | C23 | 1.5° | 0.1° |
| C17 | C21 | N20 | N22 | 179.6° | 179.9° |
| C21 | C17 | N18 | H181 | 178.9° | 180.0° |
| C19 | N20 | C21 | N22 | 179.1° | 179.9° |
| N20 | C19 | N18 | H181 | 178.6° | 180.0° |
| C23 | N22 | C21 | N20 | 178.9° | 180.0° |
| C21 | N20 | C19 | H191 | 178.8° | 179.9° |
| C21 | N22 | C23 | H231 | 178.0° | 180.0° |
| H141 | C14 | C11 | H111 | 55.9° | 55.0° |
| H141 | C14 | N15 | H151 | 86.9° | 119.9° |
| H142 | C14 | C11 | H111 | 175.3° | 174.9° |
| H142 | C14 | N15 | H151 | 32.6° | 120.1° |
| H133 | C13 | H131 | H132 | 120.0° | 119.9° |
| H133 | C13 | C12 | H121 | 59.1° | 59.9° |
| H133 | C13 | C12 | H122 | 59.2° | 180.0° |
| H131 | C13 | C12 | H121 | 60.9° | 179.9° |
| H131 | C13 | C12 | H122 | 179.2° | 60.0° |
| H132 | C13 | C12 | H121 | 179.1° | 60.1° |
| H132 | C13 | C12 | H122 | 60.8° | 60.0° |
| H121 | C12 | C11 | H111 | 64.3° | 65.0° |
| H122 | C12 | C11 | H111 | 177.4° | 175.0° |
| H111 | C11 | N10 | H101 | 162.1° | 145.0° |
| H191 | C19 | N18 | H181 | 1.4° | 0.1° |
| H032 | C03 | C04 | H041 | 170.7° | 175.0° |
| H031 | C03 | C04 | H041 | 70.0° | 65.0° |
| H041 | C04 | C05 | H051 | 55.1° | 180.0° |
| H041 | C04 | C05 | H052 | 174.0° | 60.0° |
| H041 | C04 | C09 | H092 | 177.9° | 60.0° |
| H041 | C04 | C09 | H091 | 58.3° | 180.0° |
| H051 | C05 | C06 | H061 | 50.4° | 59.9° |
| H051 | C05 | C06 | H062 | 68.6° | 180.0° |
| H052 | C05 | C06 | H061 | 169.3° | 60.0° |
| H052 | C05 | C06 | H062 | 50.3° | 60.0° |
| H061 | C06 | C07 | H072 | 168.5° | 59.9° |
| H061 | C06 | C07 | H071 | 49.1° | 60.0° |
| H062 | C06 | C07 | H072 | 49.5° | 180.0° |
| H062 | C06 | C07 | H071 | 69.9° | 60.0° |
| H072 | C07 | C08 | H081 | 53.8° | 60.0° |
| H072 | C07 | C08 | H082 | 173.0° | 180.0° |
| H071 | C07 | C08 | H081 | 65.7° | 60.0° |
| H071 | C07 | C08 | H082 | 53.6° | 60.1° |
| H081 | C08 | C09 | H092 | 58.5° | 60.1° |
| H081 | C08 | C09 | H091 | 61.1° | 60.0° |
| H082 | C08 | C09 | H092 | 177.7° | 60.0° |
| H082 | C08 | C09 | H091 | 58.1° | 179.9° |
