Summary Geometry PCM/PTM Related PDB entries

A1AU4

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C9	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.52Å
C11	C6	sing	1.53Å	1.53Å
C8	C7	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.53Å
C6	C4	sing	1.51Å	1.51Å
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	C	doub	1.39Å	1.44Å	Aromatic
C5	N2	doub	1.31Å	1.32Å	Aromatic
C17	C13	sing	1.51Å	1.51Å
C	N	sing	1.34Å	1.38Å	Aromatic
C	N1	sing	1.37Å	1.38Å	Aromatic
N	C3	doub	1.31Å	1.33Å	Aromatic
N2	N1	sing	1.40Å	1.38Å	Aromatic
N1	C1	sing	1.37Å	1.38Å	Aromatic
C13	C14	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.40Å	1.44Å	Aromatic
C3	C2	sing	1.40Å	1.40Å	Aromatic
C1	C2	doub	1.37Å	1.38Å	Aromatic
C1	C12	sing	1.48Å	1.46Å
C14	C15	sing	1.39Å	1.38Å	Aromatic
C12	N3	doub	1.33Å	1.35Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
N3	C16	sing	1.32Å	1.34Å	Aromatic
C2	H	sing	1.08Å	1.08Å
C3	H1	sing	1.08Å	1.08Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C17	H19	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C17	H17	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C10	H11	sing	1.09Å	1.10Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C9	H8	sing	1.09Å	1.10Å
C9	H9	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C9	C10	C11	111.9°	109.5°
C10	C9	C8	111.3°	109.5°
C9	C10	H10	108.9°	109.4°
C9	C10	H11	108.9°	109.5°
C10	C9	H8	109.0°	109.5°
C10	C9	H9	109.0°	109.4°
C10	C11	C6	110.2°	109.5°
C10	C11	H12	109.3°	109.5°
C10	C11	H13	109.3°	109.5°
C11	C10	H10	108.8°	109.5°
C11	C10	H11	108.9°	109.5°
C9	C8	C7	111.7°	109.5°
C9	C8	H7	108.9°	109.4°
C9	C8	H6	108.9°	109.4°
C8	C9	H8	109.0°	109.5°
C8	C9	H9	109.0°	109.5°
C11	C6	C7	110.1°	109.4°
C11	C6	C4	114.0°	109.5°
C6	C11	H12	109.3°	109.5°
C6	C11	H13	109.3°	109.4°
C11	C6	H3	105.9°	109.5°
C8	C7	C6	111.5°	109.5°
C8	C7	H4	108.9°	109.5°
C8	C7	H5	108.9°	109.5°
C7	C8	H7	108.9°	109.5°
C7	C8	H6	108.9°	109.5°
C7	C6	C4	114.2°	109.5°
C7	C6	H3	105.9°	109.5°
C6	C7	H4	109.0°	109.4°
C6	C7	H5	109.0°	109.4°
C6	C4	C5	117.7°	126.2°
C6	C4	C	138.3°	126.2°
C4	C6	H3	106.1°	109.5°
C5	C4	C	104.0°	107.7°
C4	C5	N2	114.2°	109.0°
C4	C5	H2	122.9°	125.5°
C4	C	N	133.2°	132.6°
C4	C	N1	104.8°	106.8°
C5	N2	N1	104.0°	108.8°
N2	C5	H2	122.9°	125.5°
C17	C13	C14	120.6°	120.5°
C17	C13	C12	123.2°	120.4°
C13	C17	H19	109.5°	109.5°
C13	C17	H18	109.4°	109.5°
C13	C17	H17	109.5°	109.5°
N	C	N1	122.0°	120.6°
C	N	C3	115.7°	121.1°
C	N1	N2	113.0°	107.7°
C	N1	C1	122.0°	119.7°
N	C3	C2	124.1°	120.4°
N	C3	H1	118.0°	119.7°
N2	N1	C1	125.0°	132.6°
N1	C1	C2	115.8°	118.8°
N1	C1	C12	116.8°	120.6°
C14	C13	C12	116.1°	119.1°
C13	C14	C15	120.7°	118.6°
C13	C14	H14	119.6°	120.7°
C13	C12	C1	120.7°	119.8°
C13	C12	N3	123.1°	120.5°
C3	C2	C1	120.2°	119.3°
C3	C2	H	119.9°	120.3°
C2	C3	H1	117.9°	119.8°
C2	C1	C12	127.2°	120.6°
C1	C2	H	119.9°	120.3°
C1	C12	N3	116.2°	119.7°
C14	C15	C16	118.7°	119.4°
C15	C14	H14	119.6°	120.8°
C14	C15	H15	120.7°	120.3°
C12	N3	C16	117.6°	121.6°
C15	C16	N3	123.8°	120.9°
C16	C15	H15	120.6°	120.3°
C15	C16	H16	118.1°	119.5°
N3	C16	H16	118.2°	119.5°
H12	C11	H13	109.5°	109.4°
H19	C17	H18	109.5°	109.4°
H19	C17	H17	109.5°	109.5°
H18	C17	H17	109.5°	109.4°
H10	C10	H11	109.5°	109.4°
H4	C7	H5	109.5°	109.5°
H7	C8	H6	109.5°	109.5°
H8	C9	H9	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C9	C10	C11	H10	120.4°	120.0°
C9	C10	C11	H11	120.4°	120.1°
C10	C9	C8	H8	120.3°	120.0°
C10	C9	C8	H9	120.3°	120.0°
C9	C10	C11	C6	57.0°	60.0°
C10	C9	C8	C7	53.1°	60.0°
C9	C10	C11	H12	63.1°	60.1°
C9	C10	C11	H13	177.1°	180.0°
C9	C10	H10	H11	118.9°	120.0°
C10	C9	C8	H7	67.2°	180.0°
C10	C9	C8	H6	173.4°	60.0°
C10	C9	H8	H9	119.2°	119.9°
C11	C10	C9	C8	54.6°	60.0°
C10	C11	C6	H12	120.1°	120.1°
C10	C11	C6	H13	120.1°	120.0°
C10	C11	C6	C7	57.6°	60.0°
C10	C11	C6	C4	172.6°	180.0°
C10	C11	H12	H13	119.6°	120.0°
C11	C10	H10	H11	118.9°	120.0°
C10	C11	C6	H3	56.3°	60.0°
C11	C10	C9	H8	174.9°	180.0°
C11	C10	C9	H9	65.6°	60.1°
C9	C8	C7	H7	120.3°	120.0°
C9	C8	C7	H6	120.3°	120.0°
C9	C8	C7	C6	54.8°	60.0°
C8	C9	C10	H10	175.0°	60.0°
C8	C9	C10	H11	65.7°	180.0°
C9	C8	C7	H4	175.1°	60.0°
C9	C8	C7	H5	65.5°	180.0°
C9	C8	H7	H6	119.0°	119.9°
C8	C9	H8	H9	119.1°	120.1°
C11	C6	C7	C8	56.9°	60.0°
C11	C6	C7	C4	129.7°	120.0°
C11	C6	C7	H3	114.0°	120.0°
C11	C6	C4	H3	116.1°	120.0°
C11	C6	C4	C5	124.6°	60.0°
C11	C6	C4	C	53.9°	120.0°
C6	C11	H12	H13	119.7°	120.0°
C6	C11	C10	H10	177.4°	60.0°
C6	C11	C10	H11	63.3°	180.0°
C11	C6	C7	H4	177.2°	60.0°
C11	C6	C7	H5	63.4°	180.0°
C8	C7	C6	H4	120.3°	120.1°
C8	C7	C6	H5	120.3°	120.0°
C8	C7	C6	C4	173.4°	180.0°
C8	C7	C6	H3	57.0°	60.0°
C8	C7	H4	H5	119.0°	120.1°
C7	C8	H7	H6	119.0°	120.1°
C7	C8	C9	H8	173.4°	180.0°
C7	C8	C9	H9	67.2°	60.0°
C7	C6	C4	H3	116.2°	120.1°
C7	C6	C4	C5	107.7°	59.9°
C7	C6	C4	C	73.8°	120.0°
C7	C6	C11	H12	62.5°	60.1°
C7	C6	C11	H13	177.7°	180.0°
C6	C7	H4	H5	119.1°	119.9°
C6	C7	C8	H7	65.5°	180.0°
C6	C7	C8	H6	175.1°	59.9°
C6	C4	C5	C	179.0°	179.9°
C6	C4	C5	N2	179.5°	180.0°
C6	C4	C	N	2.4°	0.0°
C6	C4	C	N1	179.0°	179.7°
C4	C6	C11	H12	67.3°	59.9°
C4	C6	C11	H13	52.5°	60.0°
C6	C4	C5	H2	0.5°	0.1°
C4	C6	C7	H4	53.1°	60.0°
C4	C6	C7	H5	66.3°	60.0°
C4	C5	N2	H2	180.0°	180.0°
C5	C4	C	N	179.0°	180.0°
C5	C4	C	N1	0.4°	0.2°
C4	C5	N2	N1	0.5°	0.3°
C5	C4	C6	H3	8.5°	180.0°
C	C4	C5	N2	0.6°	0.0°
C4	C	N	N1	178.4°	179.7°
C4	C	N	C3	175.9°	180.0°
C4	C	N1	N2	0.1°	0.4°
C4	C	N1	C1	179.0°	179.7°
C	C4	C5	H2	179.5°	180.0°
C	C4	C6	H3	170.0°	0.1°
C5	N2	N1	C	0.2°	0.4°
C5	N2	N1	C1	179.3°	179.6°
C17	C13	C14	C12	177.6°	179.9°
C17	C13	C12	C1	5.0°	0.1°
C17	C13	C14	C15	176.3°	180.0°
C17	C13	C12	N3	174.8°	179.8°
C17	C13	C14	H14	3.7°	0.1°
C13	C17	H19	H18	120.0°	120.0°
C13	C17	H19	H17	120.0°	120.1°
C13	C17	H18	H17	120.0°	120.0°
N	C	N1	N2	178.9°	179.8°
N	C	N1	C1	0.2°	0.5°
C	N	C3	C2	2.5°	0.1°
C	N	C3	H1	177.5°	180.0°
N1	C	N	C3	2.6°	0.3°
C	N1	N2	C1	179.0°	179.2°
C	N1	C1	C2	3.0°	0.5°
C	N1	C1	C12	173.4°	179.7°
N	C3	C2	H1	180.0°	179.9°
N	C3	C2	C1	0.4°	0.1°
N	C3	C2	H	179.6°	180.0°
N2	N1	C1	C2	175.9°	179.6°
N2	N1	C1	C12	7.6°	0.6°
N1	N2	C5	H2	179.5°	179.8°
N1	C1	C12	C13	63.4°	64.2°
N1	C1	C2	C3	3.1°	0.3°
N1	C1	C2	C12	176.0°	179.7°
N1	C1	C12	N3	116.4°	116.0°
N1	C1	C2	H	176.9°	179.8°
C14	C13	C12	C1	177.4°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C14	C13	C12	N3	2.7°	0.3°
C13	C14	C15	C16	0.7°	0.0°
C13	C14	C15	H15	179.3°	180.0°
C14	C13	C17	H19	91.2°	95.2°
C14	C13	C17	H18	148.8°	144.8°
C14	C13	C17	H17	28.8°	24.9°
C13	C12	C1	C2	112.5°	116.0°
C13	C12	C1	N3	179.9°	179.7°
C12	C13	C14	C15	1.3°	0.1°
C13	C12	N3	C16	1.9°	0.6°
C12	C13	C14	H14	178.7°	180.0°
C12	C13	C17	H19	91.4°	84.7°
C12	C13	C17	H18	28.6°	35.3°
C12	C13	C17	H17	148.7°	155.2°
C3	C2	C1	H	180.0°	179.9°
C3	C2	C1	C12	172.9°	179.9°
C2	C1	C12	N3	67.6°	63.7°
C1	C2	C3	H1	179.6°	180.0°
C1	C12	N3	C16	178.2°	179.7°
C12	C1	C2	H	7.1°	0.0°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	N3	1.7°	0.3°
C14	C15	C16	H16	178.3°	180.0°
C12	N3	C16	C15	0.3°	0.6°
C12	N3	C16	H16	179.7°	179.7°
C15	C16	N3	H16	180.0°	179.8°
C16	C15	C14	H14	179.3°	180.0°
N3	C16	C15	H15	178.3°	179.7°
H	C2	C3	H1	0.4°	0.1°
H12	C11	C10	H10	57.3°	179.9°
H12	C11	C10	H11	176.6°	60.0°
H12	C11	C6	H3	176.5°	179.9°
H13	C11	C10	H10	62.5°	60.0°
H13	C11	C10	H11	56.8°	60.0°
H13	C11	C6	H3	63.7°	60.0°
H14	C14	C15	H15	0.7°	0.0°
H15	C15	C16	H16	1.7°	0.0°
H19	C17	H18	H17	120.0°	120.0°
H10	C10	C9	H8	64.8°	60.0°
H10	C10	C9	H9	54.7°	179.9°
H11	C10	C9	H8	54.5°	59.9°
H11	C10	C9	H9	174.0°	60.0°
H3	C6	C7	H4	63.2°	180.0°
H3	C6	C7	H5	177.3°	60.0°
H4	C7	C8	H7	54.8°	60.0°
H4	C7	C8	H6	64.6°	179.9°
H5	C7	C8	H7	174.2°	60.1°
H5	C7	C8	H6	54.8°	60.0°
H7	C8	C9	H8	53.1°	60.0°
H7	C8	C9	H9	172.5°	60.0°
H6	C8	C9	H8	66.3°	60.0°
H6	C8	C9	H9	53.2°	180.0°

Release date:	2024-10-16
Definition date:	2024-06-13
Last modified:	2024-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	9C8Q