2-Acetamido-N-(pyridin-3-yl)cycloheptane-1-carboxamide, C15H21N3O2
Symmetry: C1
Optimization program: Gaussian 16, Revision C.01
Level of theory: b3lyp/6-311+g(d,p)
Date: Apr 1, 2022
Contributor: Ilia A. Guzei
Electron count : 148
Estimated fragment volume, Å3 : 385
Possible distance restraints based on the DFT-optimized geometry
DFIX 1.225 0.006 O1 C11 O2 C19
DFIX 1.335 0.007 N3 C6 N3 C10
DFIX 1.379 0.008 N5 C19 N4 C11 C7 C8 C6 C7
DFIX 1.405 0.007 C8 C9 C9 C10 N4 C9
DFIX 1.473 0.007 N5 C18
DFIX 1.535 0.008 C19 C20 C15 C16 C11 C12 C14 C15 C16 C17 C13 C14 C17 C18 C12 C13
DFIX 1.565 0.008 C12 C18
DFIX 2.268 0.011 O2 N5
DFIX 2.296 0.011 O1 N4 C6 C10
DFIX 2.403 0.012 C6 C8 N3 C7 O2 C20 C8 C10 C7 C9 N4 C8 N3 C9 O1 C12
DFIX 2.443 0.012 N4 C12 N5 C20 N5 C17
DFIX 2.503 0.013 N4 C10 C11 C13 C18 C19 C9 C11 N5 C12
DFIX 2.546 0.013 C11 C18
DFIX 2.574 0.013 C13 C15 C16 C18
DFIX 2.617 0.013 C14 C16 C15 C17 C12 C14 C13 C18 C12 C17
DFIX 2.736 0.014 C7 C10 C6 C9
DFIX 2.792 0.014 N3 C8 N5 C11
DFIX 2.850 0.014 O2 C18
DFIX 2.917 0.015 O1 C10 O1 C13
DFIX 2.942 0.015 O1 C9
Idealized geometry with and without H atom(s)
FRAG 17
O1 8 -0.185322 -1.525745 1.043585
O2 8 0.330771 2.292260 -1.419955
N3 7 -4.364309 -1.179043 1.107206
N4 7 -1.202029 -0.362341 -0.649940
N5 7 1.082273 1.582029 0.598127
C6 6 -5.218237 -0.464469 0.372228
C7 6 -4.815022 0.309778 -0.714234
C8 6 -3.468421 0.339900 -1.045337
C9 6 -2.560194 -0.404031 -0.282599
C10 6 -3.065897 -1.154843 0.793430
C11 6 -0.111511 -0.882464 0.008770
C12 6 1.226601 -0.582209 -0.676958
C13 6 2.001242 -1.905640 -0.852079
C14 6 3.495232 -1.790423 -1.206352
C15 6 4.409796 -1.665470 0.022063
C16 6 4.304335 -0.350183 0.802849
C17 6 2.892184 0.063864 1.250816
C18 6 1.995909 0.542952 0.092917
C19 6 0.349585 2.404981 -0.196239
C20 6 -0.455222 3.476217 0.515664
H21 1 -6.263854 -0.513489 0.661260
H22 1 -5.539733 0.875218 -1.288194
H23 1 -3.117266 0.931454 -1.885365
H24 1 -2.397117 -1.740665 1.406986
H25 1 -0.981786 0.253757 -1.422616
H26 1 1.024090 -0.169285 -1.667115
H27 1 1.894708 -2.497671 0.061078
H28 1 1.487897 -2.469936 -1.637503
H29 1 3.669487 -0.959159 -1.901323
H30 1 3.784754 -2.695924 -1.749166
H31 1 5.451914 -1.794316 -0.291140
H32 1 4.189576 -2.501916 0.697095
H33 1 4.726840 0.464825 0.200943
H34 1 4.938697 -0.427162 1.692340
H35 1 3.007306 0.899954 1.949802
H36 1 2.399605 -0.742364 1.803010
H37 1 2.630918 1.036197 -0.649337
H38 1 1.004641 1.686184 1.597939
H39 1 -0.127837 4.452579 0.151997
H40 1 -1.507946 3.362535 0.249918
H41 1 -0.357306 3.449542 1.602415
FEND
FRAG 17
O1 8 -0.185322 -1.525745 1.043585
O2 8 0.330771 2.292260 -1.419955
N3 7 -4.364309 -1.179043 1.107206
N4 7 -1.202029 -0.362341 -0.649940
N5 7 1.082273 1.582029 0.598127
C6 6 -5.218237 -0.464469 0.372228
C7 6 -4.815022 0.309778 -0.714234
C8 6 -3.468421 0.339900 -1.045337
C9 6 -2.560194 -0.404031 -0.282599
C10 6 -3.065897 -1.154843 0.793430
C11 6 -0.111511 -0.882464 0.008770
C12 6 1.226601 -0.582209 -0.676958
C13 6 2.001242 -1.905640 -0.852079
C14 6 3.495232 -1.790423 -1.206352
C15 6 4.409796 -1.665470 0.022063
C16 6 4.304335 -0.350183 0.802849
C17 6 2.892184 0.063864 1.250816
C18 6 1.995909 0.542952 0.092917
C19 6 0.349585 2.404981 -0.196239
C20 6 -0.455222 3.476217 0.515664
FEND
Optimized distances shorter than 3 Angstroms
O1 N4 2.2924
O1 C9 2.9423
O1 C10 2.9151
O1 C11 1.2207
O1 C12 2.4174
O1 C13 2.9187
O1 H24 2.2517
O1 H27 2.4973
O1 H36 2.8058
O2 N5 2.2676
O2 C18 2.8498
O2 C19 1.2290
O2 C20 2.4013
O2 H25 2.4245
O2 H26 2.5692
O2 H37 2.7317
O2 H39 2.7108
O2 H40 2.7046
N3 C6 1.3342
N3 C7 2.3953
N3 C8 2.7827
N3 C9 2.4056
N3 C10 1.3360
N3 H21 2.0616
N3 H24 2.0676
N4 C8 2.4054
N4 C9 1.4076
N4 C10 2.4870
N4 C11 1.3761
N4 C12 2.4387
N4 H23 2.6207
N4 H24 2.7494
N4 H25 1.0125
N4 H26 2.4551
N5 C11 2.8011
N5 C12 2.5161
N5 C17 2.4508
N5 C18 1.4730
N5 C19 1.3583
N5 C20 2.4410
N5 H26 2.8639
N5 H35 2.4491
N5 H36 2.9309
N5 H37 2.0621
N5 H38 1.0082
N5 H41 2.5629
C6 C7 1.3937
C6 C8 2.3913
C6 C9 2.7382
C6 C10 2.2993
C6 H21 1.0859
C6 H22 2.1576
C7 C8 1.3870
C7 C9 2.4042
C7 C10 2.7345
C7 H21 2.1608
C7 H22 1.0837
C7 H23 2.1542
C8 C9 1.4000
C8 C10 2.4036
C8 H22 2.1531
C8 H23 1.0858
C8 H25 2.5166
C9 C10 1.4062
C9 C11 2.5119
C9 H23 2.1593
C9 H24 2.1605
C9 H25 2.0552
C10 H24 1.0802
C11 C12 1.5333
C11 C13 2.5003
C11 C18 2.5456
C11 H24 2.8135
C11 H25 2.0242
C11 H26 2.1463
C11 H27 2.5761
C11 H28 2.7908
C12 C13 1.5434
C12 C14 2.6243
C12 C17 2.6283
C12 C18 1.5654
C12 H25 2.4763
C12 H26 1.0918
C12 H27 2.1587
C12 H28 2.1341
C12 H29 2.7584
C12 H36 2.7481
C12 H37 2.1429
C13 C14 1.5397
C13 C15 2.5735
C13 C18 2.6246
C13 H26 2.1527
C13 H27 1.0935
C13 H28 1.0949
C13 H29 2.1863
C13 H30 2.1471
C13 H32 2.7467
C13 H36 2.9260
C14 C15 1.5366
C14 C16 2.6011
C14 H26 2.9911
C14 H27 2.1606
C14 H28 2.1626
C14 H29 1.0974
C14 H30 1.0947
C14 H31 2.1601
C14 H32 2.1474
C14 H33 2.9298
C15 C16 1.5332
C15 C17 2.6084
C15 H27 2.6495
C15 H29 2.1786
C15 H30 2.1424
C15 H31 1.0958
C15 H32 1.0972
C15 H33 2.1612
C15 H34 2.1455
C15 H36 2.8399
C16 C17 1.5383
C16 C18 2.5750
C16 H29 2.8437
C16 H31 2.1446
C16 H32 2.1574
C16 H33 1.0977
C16 H34 1.0952
C16 H35 2.1356
C16 H36 2.1868
C16 H37 2.6137
C17 C18 1.5406
C17 H27 2.9953
C17 H32 2.9280
C17 H33 2.1515
C17 H34 2.1504
C17 H35 1.0958
C17 H36 1.0943
C17 H37 2.1504
C17 H38 2.5130
C18 C19 2.5022
C18 H26 2.1329
C18 H33 2.7342
C18 H35 2.1444
C18 H36 2.1770
C18 H37 1.0943
C18 H38 2.1342
C19 C20 1.5173
C19 H25 2.8115
C19 H37 2.6988
C19 H38 2.0408
C19 H39 2.1312
C19 H40 2.1369
C19 H41 2.1968
C20 H38 2.5508
C20 H39 1.0921
C20 H40 1.0917
C20 H41 1.0915
H21 H22 2.5006
H22 H23 2.4956
H23 H25 2.2877
H25 H26 2.0645
H26 H28 2.3471
H26 H29 2.7707
H26 H37 2.2519
H27 H28 1.7468
H27 H30 2.6246
H27 H32 2.3814
H27 H36 2.5240
H28 H29 2.6667
H28 H30 2.3106
H29 H30 1.7472
H29 H31 2.5431
H29 H33 2.7505
H29 H37 2.5744
H30 H31 2.3913
H30 H32 2.4871
H31 H32 1.7524
H31 H33 2.4231
H31 H34 2.4631
H32 H34 2.4200
H32 H36 2.7428
H33 H34 1.7507
H33 H35 2.4909
H33 H37 2.3329
H34 H35 2.3575
H34 H36 2.5610
H35 H36 1.7573
H35 H37 2.6298
H35 H38 2.1801
H36 H38 2.8082
H37 H38 2.8491
H38 H41 2.2281
H39 H40 1.7614
H39 H41 1.7783
H40 H41 1.7779