LRT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	S	doub	1.42Å	1.43Å
C5	C6	sing	1.47Å	1.51Å
C5	N2	sing	1.50Å	1.48Å
C6	C7	sing	1.52Å	1.51Å
C10	C11	doub	1.39Å	1.38Å	Aromatic
C10	C4	sing	1.36Å	1.37Å	Aromatic
S	C4	sing	1.76Å	1.77Å
S	N2	sing	1.66Å	1.63Å
S	O1	doub	1.42Å	1.43Å
C11	C12	sing	1.36Å	1.36Å	Aromatic
C4	C3	doub	1.40Å	1.43Å	Aromatic
N2	C9	sing	1.44Å	1.48Å
C7	N3	sing	1.44Å	1.48Å
C12	C13	doub	1.40Å	1.42Å	Aromatic
C3	C13	sing	1.42Å	1.43Å	Aromatic
C3	C2	sing	1.41Å	1.42Å	Aromatic
C13	C	sing	1.41Å	1.45Å	Aromatic
C2	C1	doub	1.36Å	1.36Å	Aromatic
C	N	sing	1.38Å	1.34Å
C	N1	doub	1.32Å	1.37Å	Aromatic
C1	N1	sing	1.33Å	1.35Å	Aromatic
C9	C8	sing	1.55Å	1.52Å
N3	C8	sing	1.49Å	1.48Å
N	H1	sing	0.97Å	1.00Å
N	H2	sing	0.97Å	1.00Å
C1	H3	sing	1.08Å	1.08Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C2	H7	sing	1.08Å	1.08Å
C5	H8	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C6	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
C7	H13	sing	1.09Å	1.10Å
C8	H14	sing	1.09Å	1.10Å
C8	H15	sing	1.09Å	1.10Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
N3	H18	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	S	C4	108.6°	106.4°
O	S	N2	106.5°	106.4°
O	S	O1	119.9°	123.2°
C6	C5	N2	115.1°	107.0°
C5	C6	C7	112.9°	114.2°
C6	C5	H8	108.0°	110.0°
C6	C5	H9	108.1°	109.9°
C5	C6	H10	108.6°	108.6°
C5	C6	H11	108.6°	108.5°
C5	N2	S	113.5°	120.6°
C5	N2	C9	120.3°	118.9°
N2	C5	H8	108.1°	110.0°
N2	C5	H9	108.1°	109.9°
C6	C7	N3	109.4°	105.4°
C7	C6	H10	108.6°	108.6°
C7	C6	H11	108.6°	108.5°
C6	C7	H12	109.5°	110.2°
C6	C7	H13	109.5°	110.3°
C11	C10	C4	120.6°	121.0°
C10	C11	C12	120.9°	121.0°
C11	C10	H4	119.7°	119.5°
C10	C11	H5	119.6°	119.5°
C10	C4	S	116.0°	120.3°
C10	C4	C3	120.8°	119.5°
C4	C10	H4	119.7°	119.5°
C4	S	N2	104.0°	107.2°
C4	S	O1	109.6°	106.4°
S	C4	C3	123.3°	120.3°
N2	S	O1	106.9°	106.4°
S	N2	C9	120.0°	120.5°
C11	C12	C13	121.1°	119.6°
C12	C11	H5	119.5°	119.5°
C11	C12	H6	119.4°	120.2°
C4	C3	C13	118.1°	119.5°
C4	C3	C2	123.7°	122.1°
N2	C9	C8	110.3°	116.2°
N2	C9	H16	109.3°	108.2°
N2	C9	H17	109.2°	108.0°
C7	N3	C8	115.7°	112.1°
N3	C7	H12	109.5°	110.2°
N3	C7	H13	109.5°	110.2°
C7	N3	H18	107.9°	111.0°
C12	C13	C3	118.6°	119.4°
C12	C13	C	123.7°	122.1°
C13	C12	H6	119.5°	120.2°
C13	C3	C2	118.2°	118.3°
C3	C13	C	117.6°	118.5°
C3	C2	C1	119.7°	118.8°
C3	C2	H7	120.2°	120.6°
C13	C	N	120.9°	120.1°
C13	C	N1	121.7°	119.7°
C2	C1	N1	124.4°	122.0°
C2	C1	H3	117.8°	119.0°
C1	C2	H7	120.2°	120.6°
N	C	N1	117.4°	120.1°
C	N	H1	109.5°	120.0°
C	N	H2	109.5°	120.0°
C	N1	C1	118.5°	122.7°
N1	C1	H3	117.8°	119.0°
C9	C8	N3	108.0°	110.6°
C9	C8	H14	109.9°	109.2°
C9	C8	H15	109.8°	109.3°
C8	C9	H16	109.3°	108.1°
C8	C9	H17	109.3°	108.1°
N3	C8	H14	109.8°	109.2°
N3	C8	H15	109.8°	109.2°
C8	N3	H18	107.9°	111.0°
H1	N	H2	109.5°	120.0°
H8	C5	H9	109.5°	110.0°
H10	C6	H11	109.5°	108.3°
H12	C7	H13	109.5°	110.4°
H14	C8	H15	109.5°	109.3°
H16	C9	H17	109.5°	108.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	S	N2	C5	11.6°	19.7°
O	S	C4	C10	83.8°	99.2°
O	S	C4	N2	113.2°	113.5°
O	S	C4	O1	132.7°	132.9°
O	S	N2	O1	129.4°	132.9°
O	S	C4	C3	97.2°	80.9°
O	S	N2	C9	164.1°	160.4°
C6	C5	N2	H8	120.8°	119.4°
C6	C5	N2	H9	120.8°	119.3°
C5	C6	C7	H10	120.5°	121.3°
C5	C6	C7	H11	120.5°	121.2°
C6	C5	N2	S	112.9°	111.5°
C6	C5	N2	C9	39.5°	68.5°
C5	C6	C7	N3	72.1°	90.3°
C6	C5	H8	H9	117.4°	121.2°
C5	C6	H10	H11	118.5°	117.7°
C5	C6	C7	H12	47.9°	28.6°
C5	C6	C7	H13	167.9°	150.7°
N2	C5	C6	C7	85.4°	58.1°
C5	N2	S	C4	126.2°	93.8°
C5	N2	S	C9	152.5°	180.0°
C5	N2	S	O1	117.8°	152.6°
C5	N2	C9	C8	36.3°	89.2°
N2	C5	H8	H9	117.4°	121.2°
N2	C5	C6	H10	154.1°	179.4°
N2	C5	C6	H11	35.1°	63.1°
C5	N2	C9	H16	83.9°	32.6°
C5	N2	C9	H17	156.4°	149.2°
C6	C7	N3	H12	120.0°	118.9°
C6	C7	N3	H13	120.0°	119.0°
C6	C7	N3	C8	65.2°	98.7°
C7	C6	C5	H8	153.8°	177.5°
C7	C6	C5	H9	35.4°	61.2°
C7	C6	H10	H11	118.4°	117.7°
C6	C7	H12	H13	120.0°	122.1°
C6	C7	N3	H18	173.9°	136.6°
C11	C10	C4	H4	180.0°	179.9°
C11	C10	C4	S	178.9°	180.0°
C10	C11	C12	H5	180.0°	180.0°
C11	C10	C4	C3	0.1°	0.1°
C10	C11	C12	C13	0.2°	0.0°
C10	C11	C12	H6	179.8°	180.0°
C10	C4	S	C3	179.0°	179.9°
C10	C4	S	N2	29.3°	14.3°
C10	C4	S	O1	143.4°	127.9°
C4	C10	C11	C12	0.1°	0.1°
C10	C4	C3	C13	0.3°	0.1°
C10	C4	C3	C2	178.6°	180.0°
C4	C10	C11	H5	179.9°	180.0°
C4	S	N2	O1	116.0°	113.6°
C4	S	N2	C9	81.3°	86.1°
S	C4	C3	C13	178.6°	180.0°
S	C4	C3	C2	0.3°	0.1°
S	C4	C10	H4	1.1°	0.1°
N2	S	C4	C3	149.6°	165.6°
S	N2	C9	C8	173.1°	90.8°
S	N2	C5	H8	7.9°	7.9°
S	N2	C5	H9	126.2°	129.2°
S	N2	C9	H16	66.8°	147.4°
S	N2	C9	H17	53.0°	30.8°
O1	S	C4	C3	35.5°	52.0°
O1	S	N2	C9	34.7°	27.4°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C3	0.5°	0.0°
C11	C12	C13	C	177.5°	180.0°
C12	C11	C10	H4	179.9°	180.0°
C4	C3	C13	C12	0.5°	0.0°
C4	C3	C13	C2	178.4°	180.0°
C4	C3	C13	C	177.6°	180.0°
C4	C3	C2	C1	177.3°	179.7°
C3	C4	C10	H4	179.9°	180.0°
C4	C3	C2	H7	2.7°	0.0°
N2	C9	C8	H16	120.1°	121.8°
N2	C9	C8	H17	120.1°	121.5°
N2	C9	C8	N3	88.8°	41.7°
C9	N2	C5	H8	160.3°	172.1°
C9	N2	C5	H9	81.4°	50.8°
N2	C9	C8	H14	151.5°	78.5°
N2	C9	C8	H15	31.0°	161.9°
N2	C9	H16	H17	119.6°	116.7°
C7	N3	C8	C9	86.7°	39.0°
C7	N3	C8	H18	120.9°	124.7°
N3	C7	C6	H10	167.4°	148.4°
N3	C7	C6	H11	48.4°	30.9°
N3	C7	H12	H13	120.0°	122.0°
C7	N3	C8	H14	153.5°	159.3°
C7	N3	C8	H15	33.0°	81.3°
C12	C13	C3	C	178.1°	180.0°
C12	C13	C3	C2	178.8°	180.0°
C12	C13	C	N	0.9°	0.0°
C12	C13	C	N1	177.9°	179.7°
C13	C12	C11	H5	179.8°	180.0°
C13	C3	C2	C1	0.9°	0.3°
C3	C13	C	N	178.9°	180.0°
C3	C13	C	N1	0.1°	0.3°
C3	C13	C12	H6	179.5°	180.0°
C13	C3	C2	H7	179.1°	180.0°
C2	C3	C13	C	0.7°	0.0°
C3	C2	C1	H7	180.0°	179.7°
C3	C2	C1	N1	0.3°	0.3°
C3	C2	C1	H3	179.7°	179.8°
C13	C	N	N1	178.9°	179.7°
C13	C	N1	C1	0.7°	0.2°
C13	C	N	H1	178.9°	179.8°
C13	C	N	H2	61.0°	0.3°
C	C13	C12	H6	2.5°	0.0°
C2	C1	N1	C	0.5°	0.1°
C2	C1	N1	H3	180.0°	179.9°
N	C	N1	C1	179.6°	179.9°
C	N	H1	H2	120.0°	179.9°
N1	C	N	H1	0.0°	0.1°
N1	C	N	H2	120.0°	180.0°
C	N1	C1	H3	179.5°	180.0°
N1	C1	C2	H7	179.7°	180.0°
C9	C8	N3	H14	119.8°	120.3°
C9	C8	N3	H15	119.8°	120.3°
C9	C8	H14	H15	120.7°	119.5°
C8	C9	H16	H17	119.6°	116.7°
C9	C8	N3	H18	152.4°	163.7°
C8	N3	C7	H12	54.8°	20.2°
C8	N3	C7	H13	174.8°	142.3°
N3	C8	H14	H15	120.7°	119.4°
N3	C8	C9	H16	31.4°	80.1°
N3	C8	C9	H17	151.1°	163.3°
H3	C1	C2	H7	0.3°	0.0°
H4	C10	C11	H5	0.1°	0.0°
H5	C11	C12	H6	0.2°	0.0°
H8	C5	C6	H10	33.3°	61.2°
H8	C5	C6	H11	85.7°	56.4°
H9	C5	C6	H10	85.1°	60.1°
H9	C5	C6	H11	156.0°	177.6°
H10	C6	C7	H12	72.6°	92.6°
H10	C6	C7	H13	47.4°	29.5°
H11	C6	C7	H12	168.4°	149.8°
H11	C6	C7	H13	71.6°	88.1°
H12	C7	N3	H18	66.2°	104.5°
H13	C7	N3	H18	53.8°	17.6°
H14	C8	C9	H16	88.3°	159.7°
H14	C8	C9	H17	31.4°	43.0°
H14	C8	N3	H18	32.6°	76.0°
H15	C8	C9	H16	151.1°	40.1°
H15	C8	C9	H17	89.1°	76.5°
H15	C8	N3	H18	87.9°	43.4°

Release date:	2020-09-30
Definition date:	2019-09-03
Last modified:	2020-09-25
Release status:	REL
Processing site:	EBI
Derived from:	6SQ1