TU6

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.51Å	1.50Å
C2	C1	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.40Å	1.40Å	Aromatic
C1	N1	sing	1.33Å	1.34Å	Aromatic
C10	C9	sing	1.53Å	1.51Å
C10	N2	sing	1.47Å	1.47Å
C9	C8	sing	1.53Å	1.51Å
N1	C4	doub	1.32Å	1.34Å	Aromatic
C3	N2	sing	1.39Å	1.38Å
C3	N	doub	1.33Å	1.34Å	Aromatic
N2	C6	sing	1.47Å	1.46Å
C4	N	sing	1.32Å	1.34Å	Aromatic
C4	C5	sing	1.51Å	1.54Å
C8	C7	sing	1.53Å	1.50Å
C6	C7	sing	1.53Å	1.53Å
C5	O	sing	1.43Å	1.42Å
C5	H1	sing	1.09Å	1.10Å
C5	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C	H12	sing	1.09Å	1.10Å
C	H13	sing	1.09Å	1.10Å
O	H14	sing	0.97Å	0.95Å
C2	H15	sing	1.08Å	1.08Å
C9	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	122.0°	120.4°
C	C1	N1	116.7°	120.4°
C1	C	H11	109.5°	109.5°
C1	C	H12	109.5°	109.5°
C1	C	H13	109.4°	109.4°
C1	C2	C3	117.8°	118.4°
C2	C1	N1	121.3°	119.2°
C1	C2	H15	121.1°	120.8°
C2	C3	N2	121.4°	120.5°
C2	C3	N	121.1°	118.9°
C3	C2	H15	121.1°	120.8°
C1	N1	C4	116.9°	121.0°
C9	C10	N2	112.8°	109.5°
C10	C9	C8	111.1°	109.3°
C9	C10	H9	108.6°	109.5°
C9	C10	H10	108.6°	109.5°
C10	C9	H16	109.0°	109.5°
C10	C9	H17	109.1°	109.5°
C10	N2	C3	118.2°	111.0°
C10	N2	C6	111.3°	111.2°
N2	C10	H9	108.6°	109.5°
N2	C10	H10	108.7°	109.5°
C9	C8	C7	110.2°	109.2°
C9	C8	H7	109.3°	109.5°
C9	C8	H8	109.3°	109.6°
C8	C9	H16	109.1°	109.5°
C8	C9	H17	109.1°	109.5°
N1	C4	N	126.2°	121.8°
N1	C4	C5	113.6°	119.1°
N2	C3	N	117.1°	120.6°
C3	N2	C6	124.0°	111.0°
C3	N	C4	116.6°	120.7°
N2	C6	C7	110.6°	109.5°
N2	C6	H3	109.2°	109.4°
N2	C6	H4	109.2°	109.5°
N	C4	C5	120.2°	119.1°
C4	C5	O	114.1°	109.5°
C4	C5	H1	108.3°	109.4°
C4	C5	H2	108.3°	109.5°
C8	C7	C6	110.9°	109.3°
C8	C7	H5	109.1°	109.5°
C8	C7	H6	109.1°	109.6°
C7	C8	H7	109.3°	109.6°
C7	C8	H8	109.3°	109.5°
C7	C6	H3	109.2°	109.4°
C7	C6	H4	109.2°	109.5°
C6	C7	H5	109.1°	109.5°
C6	C7	H6	109.2°	109.5°
O	C5	H1	108.3°	109.4°
O	C5	H2	108.3°	109.5°
C5	O	H14	109.5°	114.0°
H1	C5	H2	109.5°	109.4°
H3	C6	H4	109.5°	109.5°
H5	C7	H6	109.4°	109.5°
H7	C8	H8	109.5°	109.5°
H9	C10	H10	109.5°	109.4°
H11	C	H12	109.5°	109.5°
H11	C	H13	109.5°	109.5°
H12	C	H13	109.5°	109.5°
H16	C9	H17	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	N1	177.6°	179.9°
C	C1	C2	C3	176.3°	180.0°
C	C1	N1	C4	178.3°	180.0°
C1	C	H11	H12	120.0°	120.0°
C1	C	H11	H13	120.0°	120.0°
C1	C	H12	H13	120.0°	120.0°
C	C1	C2	H15	3.7°	0.1°
C1	C2	C3	H15	180.0°	179.9°
C2	C1	N1	C4	0.5°	0.1°
C1	C2	C3	N2	169.6°	180.0°
C1	C2	C3	N	3.4°	0.1°
C2	C1	C	H11	177.7°	90.0°
C2	C1	C	H12	62.3°	30.1°
C2	C1	C	H13	57.7°	150.1°
C3	C2	C1	N1	1.3°	0.1°
C2	C3	N2	C10	29.3°	180.0°
C2	C3	N2	N	173.2°	179.8°
C2	C3	N2	C6	178.8°	55.7°
C2	C3	N	C4	3.4°	0.1°
C1	N1	C4	N	0.5°	0.0°
C1	N1	C4	C5	178.9°	179.9°
N1	C1	C	H11	0.0°	89.9°
N1	C1	C	H12	120.0°	150.0°
N1	C1	C	H13	120.0°	30.1°
N1	C1	C2	H15	178.7°	180.0°
C9	C10	N2	H9	120.5°	120.1°
C9	C10	N2	H10	120.5°	120.0°
C10	C9	C8	H16	120.2°	119.9°
C10	C9	C8	H17	120.2°	119.9°
C9	C10	N2	C3	173.2°	174.1°
C9	C10	N2	C6	20.1°	61.7°
C10	C9	C8	C7	37.2°	57.6°
C10	C9	C8	H7	83.0°	177.6°
C10	C9	C8	H8	157.3°	62.3°
C9	C10	H9	H10	118.5°	120.0°
C10	C9	H16	H17	119.2°	120.1°
N2	C10	C9	C8	63.2°	59.2°
C10	N2	C3	C6	149.4°	124.3°
C10	N2	C3	N	143.9°	0.1°
C10	N2	C6	C7	41.4°	61.7°
C10	N2	C6	H3	78.8°	58.3°
C10	N2	C6	H4	161.6°	178.3°
N2	C10	H9	H10	118.5°	120.0°
N2	C10	C9	H16	176.5°	60.8°
N2	C10	C9	H17	57.0°	179.1°
C9	C8	C7	H7	120.1°	119.9°
C9	C8	C7	H8	120.1°	119.9°
C9	C8	C7	C6	22.7°	57.6°
C9	C8	C7	H5	97.5°	62.3°
C9	C8	C7	H6	143.0°	177.6°
C9	C8	H7	H8	119.7°	120.2°
C8	C9	C10	H9	176.3°	179.2°
C8	C9	C10	H10	57.3°	60.8°
C8	C9	H16	H17	119.3°	120.1°
N1	C4	N	C3	1.4°	0.1°
N1	C4	N	C5	178.3°	180.0°
N1	C4	C5	O	160.7°	90.0°
N1	C4	C5	H1	40.0°	150.0°
N1	C4	C5	H2	78.6°	30.1°
N2	C3	N	C4	169.9°	179.9°
C3	N2	C6	C7	109.9°	174.2°
C3	N2	C6	H3	130.0°	65.9°
C3	N2	C6	H4	10.3°	54.1°
C3	N2	C10	H9	66.4°	54.1°
C3	N2	C10	H10	52.7°	65.9°
N2	C3	C2	H15	10.4°	0.1°
N	C3	N2	C6	5.5°	124.1°
C3	N	C4	C5	176.9°	179.9°
N	C3	C2	H15	176.6°	180.0°
N2	C6	C7	C8	66.3°	59.1°
N2	C6	C7	H3	120.1°	120.0°
N2	C6	C7	H4	120.2°	120.0°
N2	C6	H3	H4	119.5°	120.0°
N2	C6	C7	H5	53.9°	60.8°
N2	C6	C7	H6	173.5°	179.2°
C6	N2	C10	H9	140.6°	178.2°
C6	N2	C10	H10	100.4°	58.3°
N	C4	C5	O	20.8°	89.9°
N	C4	C5	H1	141.5°	30.0°
N	C4	C5	H2	99.9°	150.0°
C4	C5	O	H1	120.7°	120.0°
C4	C5	O	H2	120.7°	120.0°
C4	C5	H1	H2	117.9°	120.0°
C4	C5	O	H14	180.0°	180.0°
C8	C7	C6	H5	120.2°	119.9°
C8	C7	C6	H6	120.2°	120.0°
C8	C7	C6	H3	53.8°	60.8°
C8	C7	C6	H4	173.5°	179.2°
C8	C7	H5	H6	119.3°	120.1°
C7	C8	H7	H8	119.6°	120.1°
C7	C8	C9	H16	157.4°	62.3°
C7	C8	C9	H17	83.1°	177.6°
C7	C6	H3	H4	119.5°	120.0°
C6	C7	H5	H6	119.4°	120.0°
C6	C7	C8	H7	142.8°	177.6°
C6	C7	C8	H8	97.4°	62.3°
O	C5	H1	H2	117.9°	120.0°
H1	C5	O	H14	59.3°	60.1°
H2	C5	O	H14	59.3°	59.9°
H3	C6	C7	H5	174.0°	179.2°
H3	C6	C7	H6	66.4°	59.2°
H4	C6	C7	H5	66.3°	59.2°
H4	C6	C7	H6	53.3°	60.8°
H5	C7	C8	H7	22.6°	57.6°
H5	C7	C8	H8	142.4°	177.7°
H6	C7	C8	H7	97.0°	62.4°
H6	C7	C8	H8	22.8°	57.7°
H7	C8	C9	H16	37.3°	57.6°
H7	C8	C9	H17	156.8°	62.5°
H8	C8	C9	H16	82.5°	177.8°
H8	C8	C9	H17	37.0°	57.7°
H9	C10	C9	H16	56.0°	59.3°
H9	C10	C9	H17	63.5°	60.9°
H10	C10	C9	H16	63.0°	179.2°
H10	C10	C9	H17	177.5°	59.1°
H11	C	H12	H13	120.0°	120.0°

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