HX6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O18	N13	sing	1.42Å	1.41Å
N13	C72	sing	1.35Å	1.43Å
C72	O16	doub	1.22Å	1.19Å
C72	C62	sing	1.48Å	1.51Å
C62	C52	doub	1.40Å	1.38Å	Aromatic
C62	C12	sing	1.40Å	1.39Å	Aromatic
C52	C42	sing	1.38Å	1.38Å	Aromatic
C12	C14	doub	1.38Å	1.41Å	Aromatic
C42	C32	doub	1.38Å	1.39Å	Aromatic
C14	C32	sing	1.38Å	1.40Å	Aromatic
C32	C1	sing	1.51Å	1.54Å
C1	C21	sing	1.51Å	1.56Å
C21	C11	doub	1.38Å	1.40Å	Aromatic
C21	C31	sing	1.38Å	1.41Å	Aromatic
C11	C61	sing	1.38Å	1.39Å	Aromatic
C31	C41	doub	1.38Å	1.41Å	Aromatic
C61	C51	doub	1.38Å	1.41Å	Aromatic
C41	C51	sing	1.38Å	1.42Å	Aromatic
C51	S1	sing	1.76Å	1.78Å
O5	S1	doub	1.42Å	1.52Å
S1	O7	doub	1.42Å	1.49Å
S1	N7	sing	1.66Å	1.68Å
C14	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
N7	H6	sing	0.97Å	1.00Å
N7	H7	sing	0.97Å	1.00Å
N13	H8	sing	0.97Å	1.00Å
O18	H9	sing	0.97Å	0.95Å
C31	H10	sing	1.08Å	1.08Å
C41	H11	sing	1.08Å	1.08Å
C42	H12	sing	1.08Å	1.08Å
C52	H13	sing	1.08Å	1.08Å
C61	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O18	N13	C72	117.4°	120.0°
O18	N13	H8	121.3°	119.9°
N13	O18	H9	109.5°	114.0°
N13	C72	O16	116.0°	120.0°
N13	C72	C62	131.3°	120.0°
C72	N13	H8	121.3°	120.0°
O16	C72	C62	112.5°	120.0°
C72	C62	C52	117.4°	120.2°
C72	C62	C12	122.2°	120.1°
C52	C62	C12	120.1°	119.7°
C62	C52	C42	119.9°	119.8°
C62	C52	H13	120.0°	120.1°
C62	C12	C14	120.0°	119.9°
C62	C12	H3	120.0°	120.0°
C52	C42	C32	121.2°	120.2°
C52	C42	H12	119.4°	119.9°
C42	C52	H13	120.0°	120.1°
C12	C14	C32	119.4°	120.2°
C12	C14	H1	120.3°	119.9°
C14	C12	H3	120.0°	120.1°
C42	C32	C14	119.3°	120.3°
C42	C32	C1	113.5°	119.9°
C32	C42	H12	119.4°	119.9°
C14	C32	C1	127.1°	119.9°
C32	C14	H1	120.3°	120.0°
C32	C1	C21	115.8°	109.4°
C32	C1	H4	107.9°	109.5°
C32	C1	H5	107.9°	109.5°
C1	C21	C11	116.9°	120.1°
C1	C21	C31	122.6°	120.0°
C21	C1	H4	107.8°	109.5°
C21	C1	H5	107.8°	109.4°
C11	C21	C31	120.5°	120.0°
C21	C11	C61	120.3°	120.0°
C21	C11	H2	119.8°	119.9°
C21	C31	C41	119.3°	120.0°
C21	C31	H10	120.3°	120.0°
C11	C61	C51	120.4°	120.0°
C61	C11	H2	119.8°	120.0°
C11	C61	H14	119.8°	120.0°
C31	C41	C51	119.8°	120.0°
C41	C31	H10	120.3°	120.1°
C31	C41	H11	120.1°	120.0°
C61	C51	C41	119.7°	120.1°
C61	C51	S1	117.0°	120.0°
C51	C61	H14	119.8°	120.0°
C41	C51	S1	123.4°	119.9°
C51	C41	H11	120.1°	120.1°
C51	S1	O5	112.1°	106.4°
C51	S1	O7	108.2°	106.4°
C51	S1	N7	107.4°	107.2°
O5	S1	O7	108.4°	123.2°
O5	S1	N7	109.1°	106.4°
O7	S1	N7	111.6°	106.4°
S1	N7	H6	109.5°	120.0°
S1	N7	H7	109.5°	120.0°
H4	C1	H5	109.5°	109.5°
H6	N7	H7	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O18	N13	C72	H8	180.0°	180.0°
O18	N13	C72	O16	3.6°	0.0°
O18	N13	C72	C62	177.3°	180.0°
N13	C72	O16	C62	174.9°	180.0°
N13	C72	C62	C52	39.3°	180.0°
N13	C72	C62	C12	147.3°	0.8°
C72	N13	O18	H9	1.7°	180.0°
O16	C72	C62	C52	134.6°	0.0°
O16	C72	C62	C12	38.8°	179.2°
O16	C72	N13	H8	176.5°	180.0°
C72	C62	C52	C12	173.6°	179.2°
C72	C62	C52	C42	176.3°	180.0°
C72	C62	C12	C14	175.5°	179.7°
C72	C62	C12	H3	4.5°	0.3°
C62	C72	N13	H8	2.7°	0.0°
C72	C62	C52	H13	3.7°	0.5°
C62	C52	C42	H13	180.0°	179.5°
C52	C62	C12	C14	2.2°	0.6°
C62	C52	C42	C32	1.9°	0.5°
C52	C62	C12	H3	177.8°	179.5°
C62	C52	C42	H12	178.1°	179.5°
C12	C62	C52	C42	2.7°	0.8°
C62	C12	C14	H3	180.0°	179.9°
C62	C12	C14	C32	0.8°	0.1°
C62	C12	C14	H1	179.2°	179.7°
C12	C62	C52	H13	177.2°	179.7°
C52	C42	C32	H12	180.0°	180.0°
C52	C42	C32	C14	0.5°	0.0°
C52	C42	C32	C1	178.7°	180.0°
C12	C14	C32	C42	0.0°	0.2°
C12	C14	C32	H1	180.0°	179.8°
C12	C14	C32	C1	177.9°	179.7°
C42	C32	C14	C1	177.9°	179.9°
C42	C32	C1	C21	172.4°	90.0°
C42	C32	C14	H1	180.0°	180.0°
C42	C32	C1	H4	51.5°	150.0°
C42	C32	C1	H5	66.7°	30.0°
C32	C42	C52	H13	178.1°	180.0°
C14	C32	C1	C21	9.6°	90.1°
C32	C14	C12	H3	179.2°	180.0°
C14	C32	C1	H4	130.5°	29.9°
C14	C32	C1	H5	111.3°	150.0°
C14	C32	C42	H12	179.5°	180.0°
C32	C1	C21	H4	120.9°	120.0°
C32	C1	C21	H5	120.9°	120.0°
C32	C1	C21	C11	65.7°	90.0°
C32	C1	C21	C31	116.5°	90.0°
C1	C32	C14	H1	2.1°	0.0°
C32	C1	H4	H5	117.1°	120.0°
C1	C32	C42	H12	1.3°	0.0°
C1	C21	C11	C31	177.8°	180.0°
C1	C21	C11	C61	179.2°	179.9°
C1	C21	C31	C41	179.1°	180.0°
C1	C21	C11	H2	0.8°	0.3°
C21	C1	H4	H5	117.1°	120.0°
C1	C21	C31	H10	0.8°	0.1°
C21	C11	C61	H2	180.0°	179.6°
C11	C21	C31	C41	1.4°	0.0°
C21	C11	C61	C51	0.2°	0.1°
C11	C21	C1	H4	55.2°	150.0°
C11	C21	C1	H5	173.4°	30.0°
C11	C21	C31	H10	178.5°	180.0°
C21	C11	C61	H14	179.8°	179.7°
C31	C21	C11	C61	1.4°	0.0°
C21	C31	C41	H10	180.0°	179.9°
C21	C31	C41	C51	0.4°	0.0°
C31	C21	C11	H2	178.7°	179.6°
C31	C21	C1	H4	122.6°	30.1°
C31	C21	C1	H5	4.4°	150.1°
C21	C31	C41	H11	179.6°	179.9°
C11	C61	C51	H14	180.0°	179.8°
C11	C61	C51	C41	0.9°	0.1°
C11	C61	C51	S1	179.9°	179.9°
C31	C41	C51	C61	0.8°	0.0°
C31	C41	C51	H11	180.0°	179.9°
C31	C41	C51	S1	179.9°	180.0°
C61	C51	C41	S1	179.2°	180.0°
C61	C51	S1	O5	104.0°	23.5°
C61	C51	S1	O7	15.5°	156.5°
C61	C51	S1	N7	136.1°	90.0°
C51	C61	C11	H2	179.8°	179.7°
C61	C51	C41	H11	179.2°	180.0°
C41	C51	S1	O5	76.8°	156.5°
C41	C51	S1	O7	163.7°	23.6°
C41	C51	S1	N7	43.0°	90.0°
C51	C41	C31	H10	179.6°	179.9°
C41	C51	C61	H14	179.1°	179.7°
C51	S1	O5	O7	119.3°	123.0°
C51	S1	O5	N7	118.8°	114.0°
C51	S1	O7	N7	118.0°	114.1°
C51	S1	N7	H6	180.0°	0.0°
C51	S1	N7	H7	60.0°	180.0°
S1	C51	C41	H11	0.1°	0.1°
S1	C51	C61	H14	0.1°	0.3°
O5	S1	O7	N7	120.3°	123.0°
O5	S1	N7	H6	58.3°	113.5°
O5	S1	N7	H7	178.3°	66.5°
O7	S1	N7	H6	61.6°	113.6°
O7	S1	N7	H7	58.4°	66.5°
S1	N7	H6	H7	120.0°	180.0°
H1	C14	C12	H3	0.8°	0.2°
H2	C11	C61	H14	0.2°	0.1°
H8	N13	O18	H9	178.3°	0.0°
H10	C31	C41	H11	0.4°	0.0°
H12	C42	C52	H13	1.9°	0.0°

Release date:	2022-02-23
Definition date:	2021-02-22
Last modified:	2022-02-18
Release status:	REL
Processing site:	PDBJ
Derived from:	7E69