A1EOM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C30 | C01 | sing | 1.53Å | 1.51Å | |
| C30 | C09 | sing | 1.53Å | 1.53Å | |
| C01 | N02 | sing | 1.47Å | 1.44Å | |
| O05 | S03 | doub | 1.42Å | 1.44Å | |
| N10 | C09 | sing | 1.47Å | 1.45Å | |
| N10 | C11 | sing | 1.38Å | 1.44Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| N29 | C11 | doub | 1.33Å | 1.34Å | Aromatic |
| N29 | C28 | sing | 1.32Å | 1.33Å | Aromatic |
| C11 | N12 | sing | 1.32Å | 1.35Å | Aromatic |
| N02 | S03 | sing | 1.66Å | 1.67Å | |
| N02 | C07 | sing | 1.47Å | 1.45Å | |
| S03 | C04 | sing | 1.81Å | 1.81Å | |
| S03 | O06 | doub | 1.42Å | 1.47Å | |
| C28 | C27 | doub | 1.40Å | 1.38Å | Aromatic |
| N12 | C13 | doub | 1.33Å | 1.30Å | Aromatic |
| C08 | C07 | sing | 1.53Å | 1.53Å | |
| C13 | C27 | sing | 1.41Å | 1.36Å | Aromatic |
| C13 | N14 | sing | 1.37Å | 1.35Å | |
| C27 | C26 | sing | 1.41Å | 1.37Å | |
| C15 | N14 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | sing | 1.53Å | 1.48Å | |
| N14 | C21 | sing | 1.35Å | 1.34Å | |
| C26 | C23 | doub | 1.39Å | 1.37Å | |
| C21 | C23 | sing | 1.47Å | 1.39Å | |
| C21 | O22 | doub | 1.22Å | 1.20Å | |
| C23 | C24 | sing | 1.43Å | 1.52Å | |
| N19 | C18 | sing | 1.37Å | 1.26Å | |
| C16 | N17 | sing | 1.47Å | 1.43Å | |
| C18 | N17 | sing | 1.38Å | 1.45Å | |
| C18 | N20 | doub | 1.30Å | 1.43Å | |
| C24 | N25 | trip | 1.14Å | 1.13Å | |
| C15 | H151 | sing | 1.09Å | 1.10Å | |
| C15 | H152 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C04 | H043 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C08 | H082 | sing | 1.09Å | 1.10Å | |
| C08 | H081 | sing | 1.09Å | 1.10Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C30 | H302 | sing | 1.09Å | 1.10Å | |
| C30 | H301 | sing | 1.09Å | 1.10Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| N19 | H191 | sing | 0.97Å | 1.00Å | |
| N19 | H1 | sing | 0.97Å | 1.00Å | |
| N20 | H202 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C30 | C09 | 112.6° | 109.3° |
| C30 | C01 | N02 | 107.2° | 108.8° |
| C30 | C01 | H011 | 110.0° | 109.6° |
| C30 | C01 | H012 | 110.1° | 109.7° |
| C01 | C30 | H302 | 108.7° | 109.5° |
| C01 | C30 | H301 | 108.7° | 109.5° |
| C30 | C09 | N10 | 106.3° | 109.4° |
| C30 | C09 | C08 | 109.1° | 109.5° |
| C30 | C09 | H091 | 109.0° | 109.5° |
| C09 | C30 | H302 | 108.7° | 109.5° |
| C09 | C30 | H301 | 108.7° | 109.5° |
| C01 | N02 | S03 | 116.7° | 120.6° |
| C01 | N02 | C07 | 118.4° | 118.7° |
| N02 | C01 | H011 | 110.1° | 109.7° |
| N02 | C01 | H012 | 110.1° | 109.6° |
| O05 | S03 | N02 | 110.1° | 104.3° |
| O05 | S03 | C04 | 111.8° | 110.6° |
| O05 | S03 | O06 | 108.7° | 121.0° |
| C09 | N10 | C11 | 121.0° | 120.0° |
| N10 | C09 | C08 | 113.3° | 109.4° |
| N10 | C09 | H091 | 110.1° | 109.5° |
| C09 | N10 | H101 | 106.5° | 120.0° |
| N10 | C11 | N29 | 121.5° | 118.7° |
| N10 | C11 | N12 | 118.1° | 118.7° |
| C11 | N10 | H101 | 106.5° | 120.0° |
| C09 | C08 | C07 | 110.0° | 109.3° |
| C09 | C08 | H082 | 109.3° | 109.5° |
| C09 | C08 | H081 | 109.3° | 109.6° |
| C08 | C09 | H091 | 109.0° | 109.5° |
| C11 | N29 | C28 | 119.1° | 121.1° |
| N29 | C11 | N12 | 120.5° | 122.5° |
| N29 | C28 | C27 | 120.7° | 118.6° |
| N29 | C28 | H281 | 119.7° | 120.7° |
| C11 | N12 | C13 | 121.2° | 120.5° |
| S03 | N02 | C07 | 116.4° | 120.7° |
| N02 | S03 | C04 | 105.9° | 104.4° |
| N02 | S03 | O06 | 110.0° | 104.2° |
| N02 | C07 | C08 | 111.5° | 108.8° |
| N02 | C07 | H071 | 108.9° | 109.6° |
| N02 | C07 | H072 | 108.9° | 109.6° |
| C04 | S03 | O06 | 110.2° | 110.6° |
| S03 | C04 | H043 | 109.5° | 109.5° |
| S03 | C04 | H042 | 109.5° | 109.5° |
| S03 | C04 | H041 | 109.5° | 109.5° |
| C28 | C27 | C13 | 118.3° | 118.6° |
| C28 | C27 | C26 | 123.9° | 121.2° |
| C27 | C28 | H281 | 119.6° | 120.7° |
| N12 | C13 | C27 | 120.3° | 118.7° |
| N12 | C13 | N14 | 117.4° | 120.8° |
| C08 | C07 | H071 | 108.9° | 109.6° |
| C08 | C07 | H072 | 109.0° | 109.7° |
| C07 | C08 | H082 | 109.4° | 109.5° |
| C07 | C08 | H081 | 109.3° | 109.5° |
| C27 | C13 | N14 | 122.3° | 120.5° |
| C13 | C27 | C26 | 117.8° | 120.3° |
| C13 | N14 | C15 | 115.6° | 119.5° |
| C13 | N14 | C21 | 120.7° | 120.9° |
| C27 | C26 | C23 | 120.0° | 118.8° |
| C27 | C26 | H261 | 120.0° | 120.6° |
| N14 | C15 | C16 | 115.8° | 109.4° |
| C15 | N14 | C21 | 123.6° | 119.6° |
| N14 | C15 | H151 | 107.9° | 109.5° |
| N14 | C15 | H152 | 107.9° | 109.4° |
| C15 | C16 | N17 | 111.2° | 109.4° |
| C16 | C15 | H151 | 107.9° | 109.5° |
| C16 | C15 | H152 | 107.8° | 109.5° |
| C15 | C16 | H161 | 109.0° | 109.5° |
| C15 | C16 | H162 | 109.1° | 109.5° |
| N14 | C21 | C23 | 117.9° | 120.2° |
| N14 | C21 | O22 | 119.6° | 119.8° |
| C26 | C23 | C21 | 121.2° | 119.2° |
| C26 | C23 | C24 | 120.5° | 120.4° |
| C23 | C26 | H261 | 120.0° | 120.6° |
| C23 | C21 | O22 | 122.5° | 119.9° |
| C21 | C23 | C24 | 118.2° | 120.4° |
| C23 | C24 | N25 | 177.6° | 180.0° |
| N19 | C18 | N17 | 125.4° | 120.0° |
| N19 | C18 | N20 | 118.4° | 120.0° |
| C18 | N19 | H191 | 120.0° | 120.0° |
| C18 | N19 | H1 | 120.0° | 120.0° |
| C16 | N17 | C18 | 123.1° | 120.0° |
| N17 | C16 | H161 | 109.0° | 109.4° |
| N17 | C16 | H162 | 109.0° | 109.5° |
| C16 | N17 | H171 | 118.5° | 120.0° |
| N17 | C18 | N20 | 116.1° | 120.0° |
| C18 | N17 | H171 | 118.4° | 120.0° |
| C18 | N20 | H202 | 112.0° | 120.0° |
| H151 | C15 | H152 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.6° |
| H043 | C04 | H042 | 109.5° | 109.5° |
| H043 | C04 | H041 | 109.4° | 109.5° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H071 | C07 | H072 | 109.5° | 109.6° |
| H082 | C08 | H081 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H302 | C30 | H301 | 109.5° | 109.5° |
| H191 | N19 | H1 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C30 | C09 | H302 | 120.4° | 120.0° |
| C01 | C30 | C09 | H301 | 120.5° | 119.9° |
| C30 | C01 | N02 | H011 | 119.6° | 119.8° |
| C30 | C01 | N02 | H012 | 119.7° | 119.9° |
| C01 | C30 | C09 | N10 | 178.7° | 178.6° |
| C01 | C30 | C09 | C08 | 58.8° | 61.4° |
| C30 | C01 | N02 | S03 | 158.1° | 126.4° |
| C30 | C01 | N02 | C07 | 55.1° | 53.6° |
| C30 | C01 | H011 | H012 | 121.1° | 120.4° |
| C01 | C30 | C09 | H091 | 60.1° | 58.6° |
| C01 | C30 | H302 | H301 | 118.6° | 120.1° |
| C09 | C30 | C01 | N02 | 56.6° | 54.7° |
| C30 | C09 | N10 | C08 | 119.7° | 120.0° |
| C30 | C09 | N10 | H091 | 117.9° | 120.0° |
| C30 | C09 | N10 | C11 | 167.9° | 84.9° |
| C30 | C09 | C08 | H091 | 119.0° | 120.0° |
| C30 | C09 | C08 | C07 | 53.6° | 61.4° |
| C09 | C30 | C01 | H011 | 63.0° | 65.2° |
| C09 | C30 | C01 | H012 | 176.3° | 174.5° |
| C30 | C09 | C08 | H082 | 66.5° | 178.7° |
| C30 | C09 | C08 | H081 | 173.7° | 58.6° |
| C09 | C30 | H302 | H301 | 118.6° | 120.1° |
| C30 | C09 | N10 | H101 | 70.5° | 95.0° |
| C01 | N02 | S03 | O05 | 45.0° | 26.1° |
| C01 | N02 | S03 | C07 | 147.4° | 180.0° |
| C01 | N02 | S03 | C04 | 76.1° | 90.0° |
| C01 | N02 | S03 | O06 | 164.8° | 153.9° |
| C01 | N02 | C07 | C08 | 53.7° | 53.6° |
| N02 | C01 | H011 | H012 | 121.1° | 120.3° |
| C01 | N02 | C07 | H071 | 66.5° | 173.4° |
| C01 | N02 | C07 | H072 | 174.1° | 66.3° |
| N02 | C01 | C30 | H302 | 63.8° | 65.3° |
| N02 | C01 | C30 | H301 | 177.1° | 174.6° |
| O05 | S03 | N02 | C04 | 121.1° | 116.1° |
| O05 | S03 | N02 | O06 | 119.8° | 127.8° |
| O05 | S03 | N02 | C07 | 167.6° | 153.9° |
| O05 | S03 | C04 | O06 | 121.0° | 136.8° |
| O05 | S03 | C04 | H043 | 180.0° | 171.6° |
| O05 | S03 | C04 | H042 | 60.0° | 68.4° |
| O05 | S03 | C04 | H041 | 60.0° | 51.6° |
| C09 | N10 | C11 | H101 | 121.6° | 180.0° |
| N10 | C09 | C08 | H091 | 122.9° | 120.0° |
| C09 | N10 | C11 | N29 | 156.2° | 0.1° |
| C09 | N10 | C11 | N12 | 23.8° | 180.0° |
| N10 | C09 | C08 | C07 | 171.8° | 178.6° |
| N10 | C09 | C08 | H082 | 51.7° | 58.7° |
| N10 | C09 | C08 | H081 | 68.1° | 61.4° |
| N10 | C09 | C30 | H302 | 60.8° | 61.4° |
| N10 | C09 | C30 | H301 | 58.3° | 58.7° |
| C11 | N10 | C09 | C08 | 72.4° | 155.0° |
| N10 | C11 | N29 | N12 | 180.0° | 179.9° |
| N10 | C11 | N29 | C28 | 180.0° | 180.0° |
| N10 | C11 | N12 | C13 | 179.5° | 180.0° |
| C11 | N10 | C09 | H091 | 49.9° | 35.1° |
| C09 | C08 | C07 | N02 | 50.4° | 54.6° |
| C09 | C08 | C07 | H082 | 120.1° | 119.9° |
| C09 | C08 | C07 | H081 | 120.1° | 120.1° |
| C09 | C08 | C07 | H071 | 69.9° | 174.4° |
| C09 | C08 | C07 | H072 | 170.7° | 65.2° |
| C09 | C08 | H082 | H081 | 119.7° | 120.2° |
| C08 | C09 | C30 | H302 | 61.6° | 58.6° |
| C08 | C09 | C30 | H301 | 179.3° | 178.7° |
| C08 | C09 | N10 | H101 | 49.2° | 25.0° |
| C11 | N29 | C28 | C27 | 0.7° | 0.1° |
| N29 | C11 | N12 | C13 | 0.5° | 0.1° |
| C11 | N29 | C28 | H281 | 179.3° | 180.0° |
| N29 | C11 | N10 | H101 | 34.6° | 180.0° |
| C28 | N29 | C11 | N12 | 0.0° | 0.1° |
| N29 | C28 | C27 | H281 | 180.0° | 179.9° |
| N29 | C28 | C27 | C13 | 0.9° | 0.1° |
| N29 | C28 | C27 | C26 | 179.7° | 180.0° |
| C11 | N12 | C13 | C27 | 0.2° | 0.0° |
| C11 | N12 | C13 | N14 | 179.5° | 180.0° |
| N12 | C11 | N10 | H101 | 145.4° | 0.0° |
| N02 | S03 | C04 | O06 | 119.0° | 111.6° |
| S03 | N02 | C07 | C08 | 159.4° | 126.4° |
| S03 | N02 | C01 | H011 | 82.3° | 113.8° |
| S03 | N02 | C01 | H012 | 38.4° | 6.5° |
| N02 | S03 | C04 | H043 | 60.0° | 60.0° |
| N02 | S03 | C04 | H042 | 60.0° | 180.0° |
| N02 | S03 | C04 | H041 | 180.0° | 60.0° |
| S03 | N02 | C07 | H071 | 80.3° | 6.6° |
| S03 | N02 | C07 | H072 | 39.1° | 113.7° |
| C07 | N02 | S03 | C04 | 71.4° | 90.0° |
| C07 | N02 | S03 | O06 | 47.7° | 26.1° |
| N02 | C07 | C08 | H071 | 120.3° | 119.8° |
| N02 | C07 | C08 | H072 | 120.3° | 119.8° |
| C07 | N02 | C01 | H011 | 64.5° | 66.2° |
| C07 | N02 | C01 | H012 | 174.8° | 173.5° |
| N02 | C07 | H071 | H072 | 119.1° | 120.3° |
| N02 | C07 | C08 | H082 | 69.7° | 174.6° |
| N02 | C07 | C08 | H081 | 170.5° | 65.4° |
| S03 | C04 | H043 | H042 | 120.0° | 120.0° |
| S03 | C04 | H043 | H041 | 120.0° | 120.0° |
| S03 | C04 | H042 | H041 | 120.0° | 120.0° |
| O06 | S03 | C04 | H043 | 58.9° | 51.6° |
| O06 | S03 | C04 | H042 | 179.0° | 68.4° |
| O06 | S03 | C04 | H041 | 61.0° | 171.6° |
| C28 | C27 | C13 | N12 | 0.5° | 0.0° |
| C28 | C27 | C13 | C26 | 179.4° | 180.0° |
| C28 | C27 | C13 | N14 | 179.8° | 180.0° |
| C28 | C27 | C26 | C23 | 179.7° | 179.9° |
| C28 | C27 | C26 | H261 | 0.3° | 0.0° |
| N12 | C13 | C27 | N14 | 179.7° | 180.0° |
| N12 | C13 | C27 | C26 | 179.9° | 180.0° |
| N12 | C13 | N14 | C15 | 3.0° | 0.0° |
| N12 | C13 | N14 | C21 | 179.8° | 179.9° |
| C08 | C07 | H071 | H072 | 119.1° | 120.4° |
| C07 | C08 | H082 | H081 | 119.8° | 120.0° |
| C07 | C08 | C09 | H091 | 65.3° | 58.6° |
| C27 | C13 | N14 | C15 | 177.3° | 180.0° |
| C27 | C13 | N14 | C21 | 0.5° | 0.0° |
| C13 | C27 | C26 | C23 | 1.0° | 0.1° |
| C13 | C27 | C26 | H261 | 179.0° | 179.9° |
| C13 | C27 | C28 | H281 | 179.1° | 180.0° |
| N14 | C13 | C27 | C26 | 0.4° | 0.0° |
| C13 | N14 | C15 | C21 | 176.7° | 180.0° |
| C13 | N14 | C15 | C16 | 128.5° | 90.0° |
| C13 | N14 | C21 | C23 | 1.2° | 0.0° |
| C13 | N14 | C21 | O22 | 179.2° | 179.9° |
| C13 | N14 | C15 | H151 | 110.5° | 30.0° |
| C13 | N14 | C15 | H152 | 7.6° | 150.0° |
| C27 | C26 | C23 | H261 | 180.0° | 179.9° |
| C27 | C26 | C23 | C21 | 1.7° | 0.1° |
| C27 | C26 | C23 | C24 | 178.8° | 179.9° |
| C26 | C27 | C28 | H281 | 0.3° | 0.0° |
| N14 | C15 | C16 | H151 | 120.9° | 120.0° |
| N14 | C15 | C16 | H152 | 120.9° | 119.9° |
| C15 | N14 | C21 | C23 | 177.7° | 180.0° |
| C15 | N14 | C21 | O22 | 2.7° | 0.0° |
| N14 | C15 | C16 | N17 | 81.1° | 180.0° |
| N14 | C15 | H151 | H152 | 117.2° | 120.0° |
| N14 | C15 | C16 | H161 | 39.2° | 60.0° |
| N14 | C15 | C16 | H162 | 158.7° | 60.0° |
| C16 | C15 | N14 | C21 | 54.8° | 89.9° |
| C15 | C16 | N17 | H161 | 120.3° | 120.0° |
| C15 | C16 | N17 | H162 | 120.3° | 120.0° |
| C15 | C16 | N17 | C18 | 98.5° | 180.0° |
| C16 | C15 | H151 | H152 | 117.1° | 120.0° |
| C15 | C16 | H161 | H162 | 119.2° | 120.0° |
| C15 | C16 | N17 | H171 | 81.6° | 0.0° |
| N14 | C21 | C23 | C26 | 1.8° | 0.0° |
| N14 | C21 | C23 | O22 | 179.6° | 180.0° |
| N14 | C21 | C23 | C24 | 178.8° | 179.9° |
| C21 | N14 | C15 | H151 | 66.1° | 150.1° |
| C21 | N14 | C15 | H152 | 175.7° | 30.0° |
| C26 | C23 | C21 | C24 | 179.5° | 180.0° |
| C26 | C23 | C21 | O22 | 178.6° | 180.0° |
| C26 | C23 | C24 | N25 | 168.0° | 173.6° |
| C21 | C23 | C24 | N25 | 11.5° | 6.4° |
| C21 | C23 | C26 | H261 | 178.3° | 179.9° |
| O22 | C21 | C23 | C24 | 0.8° | 0.0° |
| C24 | C23 | C26 | H261 | 1.2° | 0.0° |
| N19 | C18 | N17 | C16 | 3.9° | 0.0° |
| N19 | C18 | N17 | N20 | 179.9° | 180.0° |
| N19 | C18 | N17 | H171 | 176.1° | 180.0° |
| C18 | N19 | H191 | H1 | 180.0° | 180.0° |
| N19 | C18 | N20 | H202 | 179.9° | 179.9° |
| C16 | N17 | C18 | H171 | 180.0° | 180.0° |
| C16 | N17 | C18 | N20 | 176.2° | 180.0° |
| N17 | C16 | C15 | H151 | 158.0° | 60.0° |
| N17 | C16 | C15 | H152 | 39.8° | 60.1° |
| N17 | C16 | H161 | H162 | 119.2° | 120.0° |
| C18 | N17 | C16 | H161 | 141.3° | 60.0° |
| C18 | N17 | C16 | H162 | 21.8° | 60.0° |
| N17 | C18 | N19 | H191 | 179.9° | 0.0° |
| N17 | C18 | N19 | H1 | 0.1° | 180.0° |
| N17 | C18 | N20 | H202 | 0.0° | 0.1° |
| N20 | C18 | N17 | H171 | 3.8° | 0.0° |
| N20 | C18 | N19 | H191 | 0.0° | 180.0° |
| N20 | C18 | N19 | H1 | 180.0° | 0.0° |
| H151 | C15 | C16 | H161 | 81.7° | 60.0° |
| H151 | C15 | C16 | H162 | 37.8° | 180.0° |
| H152 | C15 | C16 | H161 | 160.1° | 180.0° |
| H152 | C15 | C16 | H162 | 80.4° | 60.0° |
| H011 | C01 | C30 | H302 | 176.5° | 174.8° |
| H011 | C01 | C30 | H301 | 57.4° | 54.8° |
| H012 | C01 | C30 | H302 | 55.8° | 54.5° |
| H012 | C01 | C30 | H301 | 63.2° | 65.6° |
| H043 | C04 | H042 | H041 | 120.0° | 120.0° |
| H071 | C07 | C08 | H082 | 170.0° | 65.6° |
| H071 | C07 | C08 | H081 | 50.2° | 54.4° |
| H072 | C07 | C08 | H082 | 50.6° | 54.7° |
| H072 | C07 | C08 | H081 | 69.2° | 174.7° |
| H082 | C08 | C09 | H091 | 174.6° | 61.3° |
| H081 | C08 | C09 | H091 | 54.8° | 178.6° |
| H091 | C09 | C30 | H302 | 179.4° | 178.6° |
| H091 | C09 | C30 | H301 | 60.3° | 61.3° |
| H091 | C09 | N10 | H101 | 171.5° | 145.0° |
| H161 | C16 | N17 | H171 | 38.7° | 120.0° |
| H162 | C16 | N17 | H171 | 158.2° | 120.0° |
