5CX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.37Å	Aromatic
C14	C15	doub	1.38Å	1.39Å	Aromatic
C11	C10	doub	1.39Å	1.40Å	Aromatic
C17	C16	sing	1.53Å	1.51Å
C15	C10	sing	1.39Å	1.36Å	Aromatic
C15	C16	sing	1.51Å	1.48Å
C10	C7	sing	1.48Å	1.48Å
C16	C18	sing	1.53Å	1.53Å
C6	C7	doub	1.39Å	1.40Å	Aromatic
C6	C5	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.39Å	1.37Å	Aromatic
C5	C4	doub	1.38Å	1.37Å	Aromatic
C8	C9	doub	1.38Å	1.37Å	Aromatic
C4	C9	sing	1.38Å	1.38Å	Aromatic
C4	S1	sing	1.76Å	1.76Å
N1	S1	sing	1.66Å	1.65Å
O2	S1	doub	1.42Å	1.41Å
S1	O3	doub	1.42Å	1.34Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C5	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C9	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C12	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C14	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.09Å	1.10Å
C17	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å
C17	H14	sing	1.09Å	1.10Å
C18	H15	sing	1.09Å	1.10Å
C18	H16	sing	1.09Å	1.10Å
C18	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	C14	120.6°	120.2°
C13	C12	C11	116.9°	120.1°
C13	C12	H8	121.5°	119.9°
C12	C13	H9	119.7°	119.9°
C13	C14	C15	121.1°	120.1°
C14	C13	H9	119.7°	119.9°
C13	C14	H10	119.5°	119.9°
C12	C11	C10	123.1°	119.9°
C12	C11	H7	118.5°	120.1°
C11	C12	H8	121.6°	120.0°
C14	C15	C10	119.0°	119.8°
C14	C15	C16	120.9°	120.1°
C15	C14	H10	119.4°	119.9°
C11	C10	C15	119.3°	119.8°
C11	C10	C7	115.9°	120.1°
C10	C11	H7	118.4°	120.0°
C17	C16	C15	105.3°	109.4°
C17	C16	C18	107.6°	109.4°
C17	C16	H11	111.3°	109.5°
C16	C17	H12	109.5°	109.5°
C16	C17	H13	109.5°	109.5°
C16	C17	H14	109.5°	109.5°
C10	C15	C16	120.1°	120.1°
C15	C10	C7	124.7°	120.1°
C15	C16	C18	109.5°	109.5°
C15	C16	H11	111.8°	109.5°
C10	C7	C6	120.9°	120.1°
C10	C7	C8	119.6°	120.1°
C18	C16	H11	111.1°	109.5°
C16	C18	H15	109.5°	109.4°
C16	C18	H16	109.5°	109.5°
C16	C18	H17	109.5°	109.5°
C7	C6	C5	119.6°	119.9°
C6	C7	C8	119.1°	119.8°
C7	C6	H4	120.2°	120.1°
C6	C5	C4	119.8°	120.1°
C6	C5	H3	120.1°	120.0°
C5	C6	H4	120.2°	120.0°
C7	C8	C9	121.1°	119.8°
C7	C8	H5	119.4°	120.1°
C5	C4	C9	120.5°	120.2°
C5	C4	S1	121.8°	119.8°
C4	C5	H3	120.1°	119.9°
C8	C9	C4	119.7°	120.1°
C9	C8	H5	119.4°	120.0°
C8	C9	H6	120.2°	119.9°
C9	C4	S1	117.8°	119.9°
C4	C9	H6	120.2°	119.9°
C4	S1	N1	107.2°	107.2°
C4	S1	O2	100.7°	106.4°
C4	S1	O3	112.4°	106.4°
N1	S1	O2	114.4°	106.4°
N1	S1	O3	105.0°	106.4°
S1	N1	H1	109.5°	120.0°
S1	N1	H2	109.5°	120.0°
O2	S1	O3	116.9°	123.1°
H1	N1	H2	109.5°	119.9°
H12	C17	H13	109.4°	109.4°
H12	C17	H14	109.4°	109.5°
H13	C17	H14	109.5°	109.5°
H15	C18	H16	109.5°	109.5°
H15	C18	H17	109.5°	109.4°
H16	C18	H17	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	C14	H9	180.0°	179.9°
C13	C12	C11	H8	180.0°	180.0°
C12	C13	C14	C15	1.1°	0.4°
C13	C12	C11	C10	2.4°	0.0°
C13	C12	C11	H7	177.5°	180.0°
C12	C13	C14	H10	178.9°	180.0°
C14	C13	C12	C11	2.0°	0.0°
C13	C14	C15	H10	180.0°	179.6°
C13	C14	C15	C10	0.5°	0.7°
C13	C14	C15	C16	179.6°	180.0°
C14	C13	C12	H8	178.0°	179.9°
C12	C11	C10	H7	180.0°	179.9°
C12	C11	C10	C15	1.9°	0.3°
C12	C11	C10	C7	178.9°	180.0°
C11	C12	C13	H9	178.0°	180.0°
C14	C15	C10	C11	0.8°	0.6°
C14	C15	C16	C17	67.4°	60.0°
C14	C15	C10	C16	179.1°	179.4°
C14	C15	C10	C7	177.5°	179.7°
C14	C15	C16	C18	48.1°	60.0°
C15	C14	C13	H9	178.9°	179.7°
C14	C15	C16	H11	171.6°	180.0°
C11	C10	C15	C7	176.7°	179.7°
C11	C10	C15	C16	180.0°	180.0°
C11	C10	C7	C6	121.5°	50.0°
C11	C10	C7	C8	51.7°	130.0°
C10	C11	C12	H8	177.5°	180.0°
C17	C16	C15	C10	113.5°	119.4°
C17	C16	C15	C18	115.5°	119.9°
C17	C16	C15	H11	121.0°	120.0°
C17	C16	C18	H11	122.0°	120.0°
C16	C17	H12	H13	120.0°	120.0°
C16	C17	H12	H14	120.0°	120.1°
C16	C17	H13	H14	120.0°	120.1°
C17	C16	C18	H15	180.0°	179.9°
C17	C16	C18	H16	60.0°	60.0°
C17	C16	C18	H17	60.0°	60.0°
C10	C15	C16	C18	131.1°	120.7°
C15	C10	C7	C6	55.3°	129.7°
C15	C10	C7	C8	131.5°	50.3°
C15	C10	C11	H7	178.1°	179.7°
C10	C15	C14	H10	179.6°	179.7°
C10	C15	C16	H11	7.5°	0.6°
C16	C15	C10	C7	3.3°	0.3°
C15	C16	C18	H11	124.0°	120.0°
C16	C15	C14	H10	0.4°	0.3°
C15	C16	C17	H12	180.0°	60.0°
C15	C16	C17	H13	60.0°	180.0°
C15	C16	C17	H14	60.0°	60.0°
C15	C16	C18	H15	66.0°	60.0°
C15	C16	C18	H16	174.0°	180.0°
C15	C16	C18	H17	54.0°	59.9°
C10	C7	C6	C8	173.1°	180.0°
C10	C7	C6	C5	176.3°	180.0°
C10	C7	C8	C9	176.9°	180.0°
C10	C7	C6	H4	3.7°	0.0°
C10	C7	C8	H5	3.1°	0.0°
C7	C10	C11	H7	1.1°	0.1°
C18	C16	C17	H12	63.2°	60.0°
C18	C16	C17	H13	176.8°	60.0°
C18	C16	C17	H14	56.8°	180.0°
C16	C18	H15	H16	120.0°	120.0°
C16	C18	H15	H17	120.0°	120.0°
C16	C18	H16	H17	120.0°	120.1°
C7	C6	C5	H4	180.0°	179.9°
C7	C6	C5	C4	2.4°	0.1°
C6	C7	C8	C9	3.6°	0.0°
C7	C6	C5	H3	177.6°	180.0°
C6	C7	C8	H5	176.3°	180.0°
C5	C6	C7	C8	3.2°	0.1°
C6	C5	C4	H3	180.0°	179.9°
C6	C5	C4	C9	2.1°	0.1°
C6	C5	C4	S1	179.1°	179.7°
C7	C8	C9	H5	180.0°	180.0°
C7	C8	C9	C4	3.3°	0.0°
C8	C7	C6	H4	176.8°	180.0°
C7	C8	C9	H6	176.7°	179.7°
C5	C4	C9	C8	2.4°	0.1°
C5	C4	C9	S1	178.9°	179.8°
C5	C4	S1	N1	23.7°	89.8°
C5	C4	S1	O2	143.7°	156.7°
C5	C4	S1	O3	91.2°	23.8°
C4	C5	C6	H4	177.6°	180.0°
C5	C4	C9	H6	177.6°	179.8°
C8	C9	C4	H6	180.0°	179.7°
C8	C9	C4	S1	178.7°	179.7°
C9	C4	S1	N1	157.4°	90.0°
C9	C4	S1	O2	37.5°	23.5°
C9	C4	S1	O3	87.7°	156.4°
C9	C4	C5	H3	178.0°	180.0°
C4	C9	C8	H5	176.7°	180.0°
C4	S1	N1	O2	110.7°	113.5°
C4	S1	N1	O3	119.7°	113.6°
C4	S1	O2	O3	122.0°	123.0°
C4	S1	N1	H1	180.0°	90.0°
C4	S1	N1	H2	60.0°	90.0°
S1	C4	C5	H3	0.8°	0.2°
S1	C4	C9	H6	1.3°	0.0°
N1	S1	O2	O3	123.4°	122.9°
S1	N1	H1	H2	120.0°	179.9°
O2	S1	N1	H1	69.3°	23.5°
O2	S1	N1	H2	50.7°	156.4°
O3	S1	N1	H1	60.3°	156.4°
O3	S1	N1	H2	179.7°	23.6°
H3	C5	C6	H4	2.4°	0.1°
H5	C8	C9	H6	3.3°	0.3°
H7	C11	C12	H8	2.5°	0.0°
H8	C12	C13	H9	2.0°	0.0°
H9	C13	C14	H10	1.1°	0.0°
H11	C16	C17	H12	58.7°	180.0°
H11	C16	C17	H13	61.3°	60.0°
H11	C16	C17	H14	178.7°	60.0°
H11	C16	C18	H15	58.0°	60.0°
H11	C16	C18	H16	62.0°	60.0°
H11	C16	C18	H17	178.0°	179.9°
H12	C17	H13	H14	119.9°	120.0°
H15	C18	H16	H17	120.0°	120.0°

Release date:	2016-01-20
Definition date:	2015-09-07
Last modified:	2016-01-15
Release status:	REL
Processing site:	EBI
Derived from:	5E2S