TQC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C9	C8	sing	1.54Å	1.54Å
C9	C6	sing	1.54Å	1.53Å
C8	C7	sing	1.54Å	1.53Å
O	N2	sing	1.21Å	1.42Å	Aromatic
O	C5	sing	1.34Å	1.34Å	Aromatic
N2	C4	doub	1.31Å	1.30Å	Aromatic
C	N	sing	1.47Å	1.46Å
C6	C5	sing	1.51Å	1.47Å
C6	C7	sing	1.54Å	1.54Å
C5	N3	doub	1.31Å	1.29Å	Aromatic
C4	N3	sing	1.35Å	1.37Å	Aromatic
C4	C3	sing	1.48Å	1.45Å
N	C3	sing	1.36Å	1.37Å	Aromatic
N	C1	sing	1.37Å	1.37Å	Aromatic
C3	N1	doub	1.31Å	1.33Å	Aromatic
C1	C2	doub	1.35Å	1.35Å	Aromatic
N1	C2	sing	1.34Å	1.37Å	Aromatic
C6	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C8	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C	H6	sing	1.09Å	1.10Å
C	H7	sing	1.09Å	1.10Å
C	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.08Å	1.08Å
C2	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C9	C6	88.7°	87.1°
C9	C8	C7	88.6°	87.0°
C9	C8	H4	114.4°	113.6°
C9	C8	H5	114.4°	113.7°
C8	C9	H11	114.4°	113.6°
C8	C9	H12	114.4°	113.6°
C9	C6	C5	113.6°	113.6°
C9	C6	C7	88.7°	87.1°
C9	C6	H1	112.6°	113.7°
C6	C9	H11	114.4°	113.6°
C6	C9	H12	114.4°	113.6°
C8	C7	C6	88.8°	87.1°
C8	C7	H2	114.3°	113.6°
C8	C7	H3	114.4°	113.7°
C7	C8	H4	114.4°	113.6°
C7	C8	H5	114.4°	113.6°
N2	O	C5	106.2°	110.1°
O	N2	C4	102.7°	110.1°
O	C5	C6	117.8°	126.4°
O	C5	N3	113.4°	107.2°
N2	C4	N3	115.2°	107.1°
N2	C4	C3	121.4°	126.5°
C	N	C3	128.9°	126.5°
C	N	C1	124.7°	126.5°
N	C	H6	109.5°	109.5°
N	C	H7	109.5°	109.4°
N	C	H8	109.5°	109.4°
C5	C6	C7	113.8°	113.6°
C6	C5	N3	128.8°	126.4°
C5	C6	H1	113.4°	112.9°
C7	C6	H1	112.5°	113.6°
C6	C7	H2	114.4°	113.6°
C6	C7	H3	114.3°	113.6°
C5	N3	C4	102.6°	105.6°
N3	C4	C3	123.4°	126.4°
C4	C3	N	123.8°	125.8°
C4	C3	N1	124.9°	125.8°
C3	N	C1	106.4°	107.0°
N	C3	N1	111.4°	108.4°
N	C1	C2	106.4°	107.0°
N	C1	H9	126.8°	126.5°
C3	N1	C2	105.1°	109.2°
C1	C2	N1	110.8°	108.4°
C2	C1	H9	126.8°	126.5°
C1	C2	H10	124.6°	125.8°
N1	C2	H10	124.6°	125.8°
H2	C7	H3	109.5°	112.9°
H4	C8	H5	109.5°	112.9°
H6	C	H7	109.4°	109.5°
H6	C	H8	109.5°	109.5°
H7	C	H8	109.4°	109.5°
H11	C9	H12	109.4°	112.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C9	C6	H11	116.3°	114.6°
C8	C9	C6	H12	116.3°	114.5°
C9	C8	C7	H4	116.3°	114.5°
C9	C8	C7	H5	116.3°	114.7°
C8	C9	C6	C5	132.7°	89.1°
C8	C9	C6	C7	17.2°	25.4°
C8	C9	C6	H1	96.7°	140.0°
C9	C8	C7	H2	133.5°	139.9°
C9	C8	C7	H3	99.1°	89.1°
C9	C8	H4	H5	130.0°	131.4°
C8	C9	H11	H12	129.9°	131.2°
C9	C6	C5	O	57.0°	37.5°
C9	C6	C5	C7	99.5°	97.5°
C9	C6	C5	H1	130.2°	131.3°
C9	C6	C7	H1	113.9°	114.6°
C9	C6	C5	N3	122.8°	142.5°
C9	C6	C7	H2	133.5°	140.0°
C9	C6	C7	H3	99.1°	89.2°
C6	C9	C8	H4	99.0°	89.1°
C6	C9	C8	H5	133.5°	140.0°
C6	C9	H11	H12	129.8°	131.2°
C8	C7	C6	C5	132.5°	89.1°
C8	C7	C6	H2	116.3°	114.5°
C8	C7	C6	H3	116.3°	114.6°
C8	C7	C6	H1	96.7°	140.0°
C8	C7	H2	H3	129.8°	131.3°
C7	C8	H4	H5	129.9°	131.2°
C7	C8	C9	H11	99.1°	89.1°
C7	C8	C9	H12	133.6°	140.0°
N2	O	C5	C6	179.8°	180.0°
N2	O	C5	N3	0.0°	0.0°
O	N2	C4	N3	0.1°	0.0°
O	N2	C4	C3	179.2°	180.0°
C5	O	N2	C4	0.1°	0.0°
O	C5	C6	N3	179.8°	180.0°
O	C5	C6	C7	42.5°	60.0°
O	C5	N3	C4	0.1°	0.0°
O	C5	C6	H1	172.8°	168.8°
N2	C4	N3	C5	0.2°	0.0°
N2	C4	N3	C3	179.3°	180.0°
N2	C4	C3	N	0.6°	0.0°
N2	C4	C3	N1	178.9°	180.0°
C	N	C3	C4	0.8°	0.1°
C	N	C3	C1	179.7°	179.9°
C	N	C3	N1	179.6°	179.9°
C	N	C1	C2	179.7°	179.9°
N	C	H6	H7	120.0°	119.9°
N	C	H6	H8	120.0°	120.0°
N	C	H7	H8	120.0°	120.0°
C	N	C1	H9	0.3°	0.1°
C5	C6	C7	H1	130.8°	130.9°
C6	C5	N3	C4	179.7°	180.0°
C5	C6	C7	H2	111.2°	25.5°
C5	C6	C7	H3	16.2°	156.3°
C5	C6	C9	H11	16.3°	156.3°
C5	C6	C9	H12	111.0°	25.4°
C7	C6	C5	N3	137.7°	120.0°
C6	C7	H2	H3	129.8°	131.2°
C6	C7	C8	H4	99.1°	89.1°
C6	C7	C8	H5	133.5°	140.1°
C7	C6	C9	H11	99.1°	89.2°
C7	C6	C9	H12	133.5°	140.0°
C5	N3	C4	C3	179.1°	180.0°
N3	C5	C6	H1	7.4°	11.2°
N3	C4	C3	N	179.9°	180.0°
N3	C4	C3	N1	0.3°	0.0°
C4	C3	N	N1	179.6°	180.0°
C4	C3	N	C1	179.5°	180.0°
C4	C3	N1	C2	179.4°	180.0°
C3	N	C1	C2	0.0°	0.0°
N	C3	N1	C2	0.2°	0.0°
C3	N	C	H6	180.0°	90.0°
C3	N	C	H7	60.0°	150.1°
C3	N	C	H8	60.0°	30.0°
C3	N	C1	H9	180.0°	180.0°
C1	N	C3	N1	0.1°	0.0°
N	C1	C2	H9	180.0°	180.0°
N	C1	C2	N1	0.1°	0.0°
C1	N	C	H6	0.3°	89.9°
C1	N	C	H7	119.7°	30.0°
C1	N	C	H8	120.4°	150.1°
N	C1	C2	H10	179.9°	180.0°
C3	N1	C2	C1	0.2°	0.0°
C3	N1	C2	H10	179.8°	180.0°
C1	C2	N1	H10	180.0°	180.0°
N1	C2	C1	H9	179.9°	180.0°
H1	C6	C7	H2	19.6°	105.4°
H1	C6	C7	H3	147.0°	25.4°
H1	C6	C9	H11	147.0°	25.4°
H1	C6	C9	H12	19.6°	105.5°
H2	C7	C8	H4	17.2°	25.4°
H2	C7	C8	H5	110.2°	105.4°
H3	C7	C8	H4	144.6°	156.3°
H3	C7	C8	H5	17.2°	25.5°
H4	C8	C9	H11	144.7°	156.3°
H4	C8	C9	H12	17.3°	25.5°
H5	C8	C9	H11	17.2°	25.4°
H5	C8	C9	H12	110.2°	105.5°
H6	C	H7	H8	120.0°	120.1°
H9	C1	C2	H10	0.1°	0.0°

Release date:	2023-11-29
Definition date:	2023-08-28
Last modified:	2023-11-24
Release status:	REL
Processing site:	RCSB
Derived from:	7GOJ