. 2014 Mar 21;70(Pt 4):1136–1146. doi: 10.1107/S1399004714001928

Table 3. Topological properties at bond critical points (BCPs) of Asp52 from static and dynamic densities. First line, ρ(BCP) (e Å⁻³); second line, ∇²ρ(BCP) (e Å⁻⁵).

Bond	ρ^stat _IAM(r)	ρ^stat _MP(r)	ρ^dyn _IAM(r)	ρ^dyn _MP(r)
Cⁿ⁻¹—N	1.79	2.27	1.77	1.80
Cⁿ⁻¹—N	−3.56	−22.55	10.37	7.81
N—H	1.84	2.30	—	—
N—H	−17.36	−39.04	—	—
C^α—N	1.50	1.78	1.50	1.52
C^α—N	1.81	−10.53	8.33	8.51
C^α—H^α	1.46	1.87	—	—
C^α—H^α	−8.70	−18.77	—	—
C^α—C	1.18	1.59	1.21	1.31
C^α—C	1.51	−8.74	4.88	1.98
C—O	2.13	2.70	2.39	2.13
C—O	6.14	−24.80	26.69	30.77
C—Nⁿ⁺¹	1.80	2.28	1.73	1.76
C—Nⁿ⁺¹	−3.68	−22.84	12.79	10.30
C^α—C^β	1.20	1.60	1.22	1.15
C^α—C^β	1.46	−8.98	4.64	5.76
C^β—H^β2	1.47	1.81	—	—
C^β—H^β2	−8.75	−16.93	—	—
C^β—H^β3	1.47	1.81	—	—
C^β—H^β3	−8.74	−16.94	—	—
C^β—C^γ	1.22	1.72	1.20	1.18
C^β—C^γ	1.17	−11.91	7.12	8.56
C^γ—O^δ1	2.20	2.84	2.63	2.49
C^γ—O^δ1	11.55	−22.76	27.19	30.21
C^γ—O^δ2	2.06	2.72	2.66	2.53
C^γ—O^δ2	1.64	−32.92	35.40	37.50
O^δ1_52⋯H^δ22_59—N^δ2_59	0.26	0.24	0.28	0.25
O^δ1_52⋯H^δ22_59—N^δ2_59	2.68	2.20	1.63	1.84
O_44⋯H_52—N_52	0.24	0.24	0.25	0.24
O_44⋯H_52—N_52	2.51	1.81	2.08	1.86
O^δ1_52⋯H^δ21_46—N^δ2_46	0.10	0.08	0.17	0.16
O^δ1_52⋯H^δ21_46—N^δ2_46	1.14	0.85	1.57	1.60
O^δ2_52⋯H^δ22_44—N^δ2_44	0.08	0.07	0.14	0.13
O^δ2_52⋯H^δ22_44—N^δ2_44	1.01	0.77	1.14	1.21
O_52⋯Ha_44—N_44	0.11	0.11	0.12	0.13
O_52⋯Ha_44—N_44	1.29	1.15	1.16	1.28
O_52⋯H^αa/b_43—C^α_43	0.09	0.08	0.11	0.11
O_52⋯H^αa/b_43—C^α_43	1.07	1.13	0.94	1.11
O^δ2_52⋯H^β2_44—C^β_44	0.05	0.05	—	0.08
O^δ2_52⋯H^β2_44—C^β_44	0.63	0.62	—	0.78
O_58⋯H^α_52—C^α_52	—	0.06	0.08	0.07
O_58⋯H^α_52—C^α_52	—	0.76	0.95	0.97
O_57⋯H^β2_52—C^β_52	0.05	0.05	0.07	0.07
O_57⋯H^β2_52—C^β_52	0.60	0.56	0.71	0.71
C^β_44⋯H^β3_52—C^β_52	0.07	0.05	0.08	0.07
C^β_44⋯H^β3_52—C^β_52	0.55	0.61	0.56	0.74
O^∊1_57⋯H^β3_52—C^β_52	0.05	0.04	0.07	0.06
O^∊1_57⋯H^β3_52—C^β_52	0.65	0.68	0.75	0.82

Table 3. Topological properties at bond critical points (BCPs) of Asp52 from static and dynamic densities. First line, ρ(BCP) (e Å−3); second line, ∇2ρ(BCP) (e Å−5).

Table 3. Topological properties at bond critical points (BCPs) of Asp52 from static and dynamic densities. First line, ρ(BCP) (e Å⁻³); second line, ∇²ρ(BCP) (e Å⁻⁵).