9RT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	C10	doub	1.38Å	1.37Å	Aromatic
C11	N3	sing	1.32Å	1.34Å	Aromatic
C10	C9	sing	1.39Å	1.38Å	Aromatic
O2	S1	doub	1.42Å	1.43Å
N3	C7	doub	1.32Å	1.34Å	Aromatic
C9	C8	doub	1.39Å	1.38Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C7	C6	sing	1.51Å	1.50Å
N2	S1	sing	1.66Å	1.61Å
N2	C6	sing	1.47Å	1.46Å
S1	O1	doub	1.42Å	1.43Å
S1	C5	sing	1.76Å	1.77Å
C12	C5	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
C5	C4	sing	1.38Å	1.39Å	Aromatic
C13	C2	doub	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C2	C1	sing	1.51Å	1.52Å
N1	C1	sing	1.47Å	1.48Å
N1	H1	sing	1.01Å	1.00Å
N1	H2	sing	1.01Å	1.00Å
C1	H4	sing	1.09Å	1.10Å
C1	H5	sing	1.09Å	1.10Å
C3	H6	sing	1.08Å	1.08Å
C4	H7	sing	1.08Å	1.08Å
N2	H8	sing	0.97Å	1.00Å
C6	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C9	H12	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å
C13	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C10	C11	N3	122.9°	120.8°
C11	C10	C9	118.4°	119.1°
C11	C10	H13	120.8°	120.4°
C10	C11	H14	118.5°	119.6°
C11	N3	C7	118.1°	121.6°
N3	C11	H14	118.5°	119.6°
C10	C9	C8	119.4°	118.4°
C10	C9	H12	120.3°	120.8°
C9	C10	H13	120.8°	120.4°
O2	S1	N2	106.3°	106.4°
O2	S1	O1	120.0°	123.2°
O2	S1	C5	109.3°	106.4°
N3	C7	C8	122.5°	120.8°
N3	C7	C6	115.8°	119.6°
C9	C8	C7	118.6°	119.2°
C9	C8	H11	120.7°	120.4°
C8	C9	H12	120.3°	120.8°
C8	C7	C6	121.7°	119.6°
C7	C8	H11	120.7°	120.5°
C7	C6	N2	112.8°	109.5°
C7	C6	H9	108.6°	109.5°
C7	C6	H10	108.6°	109.4°
S1	N2	C6	118.3°	120.0°
N2	S1	O1	106.3°	106.4°
N2	S1	C5	105.3°	107.2°
S1	N2	H8	107.2°	120.0°
C6	N2	H8	107.2°	120.0°
N2	C6	H9	108.6°	109.5°
N2	C6	H10	108.6°	109.4°
O1	S1	C5	108.6°	106.4°
S1	C5	C12	119.9°	120.0°
S1	C5	C4	119.7°	120.0°
C5	C12	C13	119.3°	120.0°
C12	C5	C4	120.2°	120.0°
C5	C12	H15	120.3°	120.0°
C12	C13	C2	121.5°	120.0°
C13	C12	H15	120.4°	120.0°
C12	C13	H16	119.3°	120.0°
C5	C4	C3	119.6°	120.0°
C5	C4	H7	120.2°	120.0°
C13	C2	C3	118.3°	120.0°
C13	C2	C1	120.7°	120.0°
C2	C13	H16	119.2°	120.0°
C4	C3	C2	121.1°	120.0°
C4	C3	H6	119.4°	120.0°
C3	C4	H7	120.2°	120.0°
C3	C2	C1	121.1°	120.0°
C2	C3	H6	119.5°	120.0°
C2	C1	N1	114.9°	109.5°
C2	C1	H4	108.1°	109.5°
C2	C1	H5	108.1°	109.5°
C1	N1	H1	109.5°	111.0°
C1	N1	H2	109.5°	111.0°
N1	C1	H4	108.1°	109.4°
N1	C1	H5	108.1°	109.5°
H1	N1	H2	109.5°	111.0°
H4	C1	H5	109.5°	109.5°
H9	C6	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C10	C11	N3	H14	180.0°	179.7°
C11	C10	C9	H13	180.0°	180.0°
C10	C11	N3	C7	1.7°	0.5°
C11	C10	C9	C8	1.4°	0.0°
C11	C10	C9	H12	178.6°	180.0°
N3	C11	C10	C9	1.8°	0.3°
C11	N3	C7	C8	1.3°	0.5°
C11	N3	C7	C6	179.8°	179.7°
N3	C11	C10	H13	178.2°	179.7°
C10	C9	C8	H12	180.0°	180.0°
C10	C9	C8	C7	1.0°	0.0°
C10	C9	C8	H11	179.0°	180.0°
C9	C10	C11	H14	178.2°	180.0°
O2	S1	N2	O1	129.0°	133.0°
O2	S1	N2	C5	115.9°	113.5°
O2	S1	N2	C6	97.8°	178.5°
O2	S1	O1	C5	126.6°	122.9°
O2	S1	C5	C12	6.5°	156.5°
O2	S1	C5	C4	170.2°	23.5°
O2	S1	N2	H8	140.9°	1.5°
N3	C7	C8	C9	1.0°	0.3°
N3	C7	C8	C6	178.9°	179.8°
N3	C7	C6	N2	14.2°	85.2°
N3	C7	C6	H9	134.7°	154.7°
N3	C7	C6	H10	106.3°	34.7°
N3	C7	C8	H11	179.0°	179.8°
C7	N3	C11	H14	178.3°	179.8°
C9	C8	C7	H11	180.0°	179.9°
C9	C8	C7	C6	179.8°	180.0°
C8	C9	C10	H13	178.6°	180.0°
C8	C7	C6	N2	166.9°	95.0°
C8	C7	C6	H9	46.4°	25.0°
C8	C7	C6	H10	72.6°	145.0°
C7	C8	C9	H12	179.0°	180.0°
C7	C6	N2	S1	157.4°	165.0°
C7	C6	N2	H9	120.5°	120.0°
C7	C6	N2	H10	120.5°	120.0°
C7	C6	N2	H8	81.3°	15.1°
C7	C6	H9	H10	118.4°	120.0°
C6	C7	C8	H11	0.2°	0.0°
S1	N2	C6	H8	121.3°	180.0°
N2	S1	O1	C5	112.9°	114.1°
N2	S1	C5	C12	120.3°	89.9°
N2	S1	C5	C4	56.3°	90.0°
S1	N2	C6	H9	82.1°	75.0°
S1	N2	C6	H10	36.9°	45.0°
C6	N2	S1	O1	133.2°	48.5°
C6	N2	S1	C5	18.1°	65.0°
N2	C6	H9	H10	118.5°	120.0°
O1	S1	C5	C12	126.1°	23.6°
O1	S1	C5	C4	57.2°	156.5°
O1	S1	N2	H8	11.9°	131.5°
S1	C5	C12	C4	176.6°	179.9°
S1	C5	C12	C13	179.2°	179.8°
S1	C5	C4	C3	179.1°	180.0°
S1	C5	C4	H7	0.9°	0.0°
C5	S1	N2	H8	103.2°	115.0°
S1	C5	C12	H15	0.8°	0.0°
C5	C12	C13	H15	180.0°	179.8°
C5	C12	C13	C2	1.5°	0.5°
C12	C5	C4	C3	2.5°	0.1°
C12	C5	C4	H7	177.6°	179.9°
C5	C12	C13	H16	178.4°	180.0°
C13	C12	C5	C4	2.6°	0.2°
C12	C13	C2	H16	180.0°	179.5°
C12	C13	C2	C3	0.3°	0.5°
C12	C13	C2	C1	179.8°	179.7°
C5	C4	C3	H7	180.0°	180.0°
C5	C4	C3	C2	1.3°	0.0°
C5	C4	C3	H6	178.8°	180.0°
C4	C5	C12	H15	177.4°	180.0°
C13	C2	C3	C4	0.2°	0.3°
C13	C2	C3	C1	179.8°	179.8°
C13	C2	C1	N1	56.9°	90.3°
C13	C2	C1	H4	63.9°	149.8°
C13	C2	C1	H5	177.6°	29.8°
C13	C2	C3	H6	179.8°	179.7°
C2	C13	C12	H15	178.5°	179.7°
C4	C3	C2	H6	180.0°	180.0°
C4	C3	C2	C1	180.0°	179.9°
C3	C2	C1	N1	123.3°	89.9°
C3	C2	C1	H4	115.9°	30.0°
C3	C2	C1	H5	2.5°	150.0°
C2	C3	C4	H7	178.8°	180.0°
C3	C2	C13	H16	179.6°	180.0°
C2	C1	N1	H4	120.8°	120.0°
C2	C1	N1	H5	120.8°	120.0°
C2	C1	N1	H1	180.0°	180.0°
C2	C1	N1	H2	60.0°	56.0°
C2	C1	H4	H5	117.5°	120.0°
C1	C2	C3	H6	0.0°	0.1°
C1	C2	C13	H16	0.2°	0.2°
C1	N1	H1	H2	120.0°	123.9°
N1	C1	H4	H5	117.6°	120.0°
H1	N1	C1	H4	59.2°	60.0°
H1	N1	C1	H5	59.2°	60.0°
H2	N1	C1	H4	179.2°	64.0°
H2	N1	C1	H5	60.8°	176.0°
H6	C3	C4	H7	1.2°	0.0°
H8	N2	C6	H9	39.2°	105.0°
H8	N2	C6	H10	158.2°	135.0°
H11	C8	C9	H12	1.0°	0.1°
H12	C9	C10	H13	1.4°	0.0°
H13	C10	C11	H14	1.8°	0.0°
H15	C12	C13	H16	1.5°	0.2°

Release date:	2018-08-01
Definition date:	2017-07-05
Last modified:	2018-07-27
Release status:	REL
Processing site:	EBI
Derived from:	5OD5