TQS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	sing	1.57Å	1.46Å
C3	C4	sing	1.50Å	1.40Å
O2	C10	sing	1.31Å	1.30Å	Aromatic
O2	N3	sing	1.22Å	1.46Å	Aromatic
C2	C10	sing	1.52Å	1.41Å
C2	N1	sing	1.52Å	1.33Å
C4	C5	sing	1.51Å	1.59Å
C4	C7	sing	1.58Å	1.43Å
C10	C9	doub	1.37Å	1.51Å	Aromatic
C5	N2	sing	1.50Å	1.51Å
N1	C7	sing	1.45Å	1.33Å
N1	C1	sing	1.47Å	1.21Å
N3	C11	doub	1.31Å	1.42Å	Aromatic
C7	C8	sing	1.53Å	1.50Å
C7	C6	sing	1.51Å	1.50Å
C9	C11	sing	1.39Å	1.36Å	Aromatic
C9	C8	sing	1.49Å	1.94Å
N2	C6	sing	1.50Å	1.50Å
C11	C12	sing	1.51Å	1.53Å
C8	O1	sing	1.43Å	1.26Å
C4	H2	sing	1.09Å	1.10Å
C5	H3	sing	1.09Å	1.10Å
C5	H4	sing	1.09Å	1.10Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C1	H10	sing	1.09Å	1.10Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H13	sing	1.09Å	1.10Å
C2	H14	sing	1.09Å	1.10Å
C3	H15	sing	1.09Å	1.10Å
C3	H16	sing	1.09Å	1.10Å
N2	H17	sing	1.01Å	1.00Å
O1	H19	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	99.3°	103.3°
C3	C2	C10	119.4°	105.0°
C3	C2	N1	106.5°	104.4°
C3	C2	H14	102.4°	114.9°
C2	C3	H15	111.9°	110.7°
C2	C3	H16	111.9°	110.6°
C3	C4	C5	121.0°	126.8°
C3	C4	C7	105.4°	101.1°
C3	C4	H2	109.9°	109.1°
C4	C3	H15	112.0°	110.7°
C4	C3	H16	111.9°	110.6°
C10	O2	N3	104.6°	111.0°
O2	C10	C2	138.9°	135.5°
O2	C10	C9	111.1°	107.2°
O2	N3	C11	111.2°	111.7°
C10	C2	N1	119.2°	102.1°
C2	C10	C9	110.0°	117.2°
C10	C2	H14	102.8°	114.5°
C2	N1	C7	103.9°	103.2°
C2	N1	C1	125.2°	111.0°
N1	C2	H14	103.7°	114.6°
C5	C4	C7	103.1°	99.1°
C4	C5	N2	103.1°	102.0°
C5	C4	H2	107.4°	109.6°
C4	C5	H3	111.0°	111.0°
C4	C5	H4	111.0°	110.9°
C4	C7	N1	97.0°	98.3°
C4	C7	C8	112.6°	107.9°
C4	C7	C6	104.2°	99.0°
C7	C4	H2	109.4°	109.3°
C10	C9	C11	107.5°	103.9°
C10	C9	C8	103.7°	121.7°
C5	N2	C6	106.9°	107.7°
N2	C5	H3	111.1°	110.9°
N2	C5	H4	111.0°	110.9°
C5	N2	H17	110.1°	111.0°
C7	N1	C1	120.6°	111.0°
N1	C7	C8	104.9°	114.2°
N1	C7	C6	137.6°	124.3°
N1	C1	H8	109.5°	109.4°
N1	C1	H9	109.4°	109.5°
N1	C1	H10	109.4°	109.5°
N3	C11	C9	105.6°	106.1°
N3	C11	C12	125.7°	126.9°
C8	C7	C6	100.1°	109.8°
C7	C8	C9	118.3°	111.1°
C7	C8	O1	111.2°	109.1°
C7	C8	H7	108.1°	109.2°
C7	C6	N2	104.3°	104.8°
C7	C6	H5	110.7°	110.4°
C7	C6	H6	110.8°	110.4°
C11	C9	C8	148.9°	134.4°
C9	C11	C12	128.7°	127.0°
C9	C8	O1	103.6°	109.1°
C9	C8	H7	103.9°	109.0°
N2	C6	H5	110.8°	110.4°
N2	C6	H6	110.7°	110.4°
C6	N2	H17	110.1°	111.0°
C11	C12	H11	109.5°	109.5°
C11	C12	H12	109.5°	109.5°
C11	C12	H13	109.4°	109.5°
O1	C8	H7	111.6°	109.2°
C8	O1	H19	109.5°	114.0°
H3	C5	H4	109.5°	110.8°
H5	C6	H6	109.5°	110.3°
H8	C1	H9	109.5°	109.5°
H8	C1	H10	109.5°	109.4°
H9	C1	H10	109.5°	109.5°
H11	C12	H12	109.5°	109.4°
H11	C12	H13	109.5°	109.5°
H12	C12	H13	109.5°	109.5°
H15	C3	H16	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H15	118.3°	118.5°
C2	C3	C4	H16	118.3°	118.4°
C3	C2	C10	O2	100.3°	117.5°
C3	C2	C10	N1	133.6°	108.7°
C3	C2	C10	H14	112.4°	126.9°
C3	C2	N1	H14	107.6°	126.5°
C2	C3	C4	C5	139.3°	141.9°
C2	C3	C4	C7	23.2°	31.5°
C3	C2	C10	C9	79.1°	62.9°
C3	C2	N1	C7	39.2°	32.1°
C3	C2	N1	C1	176.1°	151.1°
C2	C3	C4	H2	94.6°	83.6°
C2	C3	H15	H16	124.7°	123.0°
C4	C3	C2	C10	130.6°	108.7°
C4	C3	C2	N1	8.2°	1.7°
C3	C4	C5	C7	117.3°	111.4°
C3	C4	C5	H2	127.2°	134.3°
C3	C4	C7	H2	118.1°	114.9°
C3	C4	C5	N2	146.6°	157.5°
C3	C4	C7	N1	46.5°	52.0°
C3	C4	C7	C8	62.8°	66.9°
C3	C4	C7	C6	170.4°	178.8°
C3	C4	C5	H3	94.4°	84.4°
C3	C4	C5	H4	27.6°	39.3°
C4	C3	C2	H14	116.8°	124.6°
C4	C3	H15	H16	124.8°	123.0°
O2	C10	C2	C9	179.3°	179.5°
O2	C10	C2	N1	126.1°	133.8°
C10	O2	N3	C11	0.4°	0.7°
O2	C10	C9	C11	0.5°	1.1°
O2	C10	C9	C8	179.8°	177.6°
O2	C10	C2	H14	12.2°	9.4°
N3	O2	C10	C2	179.8°	178.4°
N3	O2	C10	C9	0.5°	1.2°
O2	N3	C11	C9	0.1°	0.1°
O2	N3	C11	C12	179.6°	179.9°
C10	C2	N1	H14	113.5°	124.3°
C10	C2	N1	C7	99.7°	77.1°
C10	C2	N1	C1	45.0°	41.9°
C2	C10	C9	C11	180.0°	178.5°
C2	C10	C9	C8	0.7°	2.7°
C10	C2	C3	H15	111.1°	9.8°
C10	C2	C3	H16	12.3°	132.9°
C2	N1	C7	C4	51.6°	50.9°
N1	C2	C10	C9	54.6°	45.7°
C2	N1	C7	C1	146.7°	119.0°
C2	N1	C7	C8	64.1°	63.1°
C2	N1	C7	C6	171.7°	157.8°
C2	N1	C1	H8	180.0°	62.5°
C2	N1	C1	H9	60.0°	57.5°
C2	N1	C1	H10	60.0°	177.5°
N1	C2	C3	H15	110.1°	116.8°
N1	C2	C3	H16	126.5°	120.1°
C5	C4	C7	H2	114.0°	114.5°
C4	C5	N2	H3	119.0°	118.2°
C4	C5	N2	H4	119.0°	118.2°
C5	C4	C7	N1	174.4°	177.5°
C5	C4	C7	C8	65.0°	63.7°
C5	C4	C7	C6	42.6°	50.7°
C4	C5	N2	C6	4.6°	24.9°
C4	C5	H3	H4	122.9°	123.7°
C5	C4	C3	H15	102.4°	23.3°
C5	C4	C3	H16	21.0°	99.7°
C4	C5	N2	H17	115.0°	96.8°
C7	C4	C5	N2	29.3°	46.1°
C4	C7	N1	C8	115.7°	114.0°
C4	C7	N1	C6	120.1°	106.9°
C4	C7	N1	C1	161.7°	169.9°
C4	C7	C8	C6	110.2°	106.9°
C4	C7	C8	C9	85.7°	93.8°
C4	C7	C6	N2	40.3°	35.6°
C4	C7	C8	O1	154.6°	145.8°
C7	C4	C5	H3	148.3°	164.3°
C7	C4	C5	H4	89.7°	72.1°
C4	C7	C6	H5	159.5°	154.5°
C4	C7	C6	H6	78.8°	83.3°
C4	C7	C8	H7	31.8°	26.6°
C7	C4	C3	H15	141.5°	87.1°
C7	C4	C3	H16	95.1°	149.9°
C10	C9	C11	N3	0.2°	0.8°
C10	C9	C8	C7	13.6°	20.5°
C10	C9	C11	C8	178.8°	178.5°
C10	C9	C11	C12	179.9°	179.3°
C10	C9	C8	O1	137.2°	140.9°
C10	C9	C8	H7	106.1°	99.9°
C9	C10	C2	H14	168.5°	170.1°
C5	N2	C6	C7	20.4°	8.0°
C5	N2	C6	H17	119.6°	121.7°
N2	C5	C4	H2	86.2°	68.2°
N2	C5	H3	H4	123.0°	123.7°
C5	N2	C6	H5	139.5°	126.8°
C5	N2	C6	H6	98.8°	110.9°
N1	C7	C8	C6	145.5°	144.9°
N1	C7	C8	C9	18.6°	14.4°
N1	C7	C6	N2	158.0°	142.1°
N1	C7	C8	O1	101.1°	106.1°
N1	C7	C4	H2	71.6°	63.0°
N1	C7	C6	H5	82.8°	99.0°
N1	C7	C6	H6	38.9°	23.2°
N1	C7	C8	H7	136.1°	134.7°
C7	N1	C1	H8	40.7°	51.6°
C7	N1	C1	H9	79.3°	171.7°
C7	N1	C1	H10	160.8°	68.3°
C7	N1	C2	H14	146.8°	158.6°
C1	N1	C7	C8	82.6°	55.9°
C1	N1	C7	C6	41.6°	83.2°
N1	C1	H8	H9	120.0°	120.0°
N1	C1	H8	H10	120.0°	120.0°
N1	C1	H9	H10	120.0°	120.0°
C1	N1	C2	H14	68.5°	82.4°
N3	C11	C9	C12	179.7°	180.0°
N3	C11	C9	C8	179.0°	177.8°
N3	C11	C12	H11	0.0°	90.0°
N3	C11	C12	H12	120.0°	150.1°
N3	C11	C12	H13	120.0°	30.0°
C7	C8	C9	C11	165.2°	161.2°
C7	C8	C9	O1	123.5°	120.4°
C7	C8	C9	H7	119.7°	120.4°
C8	C7	C6	N2	76.3°	77.2°
C7	C8	O1	H7	120.7°	119.2°
C8	C7	C4	H2	179.0°	178.2°
C8	C7	C6	H5	42.9°	41.6°
C8	C7	C6	H6	164.5°	163.8°
C7	C8	O1	H19	180.0°	180.0°
C6	C7	C8	C9	164.1°	159.3°
C7	C6	N2	H5	119.2°	118.9°
C7	C6	N2	H6	119.2°	118.9°
C6	C7	C8	O1	44.4°	38.9°
C6	C7	C4	H2	71.4°	63.9°
C7	C6	H5	H6	122.4°	122.3°
C6	C7	C8	H7	78.4°	80.4°
C7	C6	N2	H17	140.0°	129.7°
C11	C9	C8	O1	41.6°	40.8°
C11	C9	C8	H7	75.1°	78.4°
C9	C11	C12	H11	179.7°	90.1°
C9	C11	C12	H12	60.3°	29.9°
C9	C11	C12	H13	59.7°	149.9°
C8	C9	C11	C12	1.3°	2.2°
C9	C8	O1	H7	111.2°	119.1°
C9	C8	O1	H19	51.9°	58.4°
C6	N2	C5	H3	123.6°	143.1°
C6	N2	C5	H4	114.4°	93.3°
N2	C6	H5	H6	122.4°	122.3°
C11	C12	H11	H12	120.0°	120.0°
C11	C12	H11	H13	120.0°	120.0°
C11	C12	H12	H13	120.0°	120.0°
H2	C4	C5	H3	32.8°	50.0°
H2	C4	C5	H4	154.8°	173.6°
H2	C4	C3	H15	23.7°	157.9°
H2	C4	C3	H16	147.1°	34.8°
H3	C5	N2	H17	3.9°	21.4°
H4	C5	N2	H17	126.0°	145.1°
H5	C6	N2	H17	100.8°	111.5°
H6	C6	N2	H17	20.8°	10.8°
H7	C8	O1	H19	59.3°	60.7°
H8	C1	H9	H10	120.0°	120.0°
H11	C12	H12	H13	120.0°	120.0°
H14	C2	C3	H15	1.6°	116.9°
H14	C2	C3	H16	124.9°	6.2°

Release date:	2020-04-08
Definition date:	2020-03-30
Last modified:	2020-04-03
Release status:	REL
Processing site:	RCSB
Derived from:	5QXI