U8T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C11	N	sing	1.47Å	1.47Å
C11	C12	sing	1.53Å	1.51Å
N	C10	sing	1.47Å	1.47Å
C10	C9	sing	1.53Å	1.54Å
C12	C8	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.51Å
C8	O	sing	1.43Å	1.40Å
C8	C7	sing	1.53Å	1.54Å
O	C	sing	1.35Å	1.34Å
C7	C6	sing	1.52Å	1.52Å
C	C5	doub	1.39Å	1.36Å	Aromatic
C	C1	sing	1.40Å	1.48Å	Aromatic
C5	C4	sing	1.38Å	1.37Å	Aromatic
C6	C1	sing	1.47Å	1.51Å
C6	O1	doub	1.21Å	1.22Å
C1	C2	doub	1.40Å	1.40Å	Aromatic
C4	C3	doub	1.39Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C3	BR	sing	1.89Å	1.89Å
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
C11	H5	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
N	H7	sing	1.01Å	1.00Å
C10	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C5	H13	sing	1.08Å	1.08Å
C4	H14	sing	1.08Å	1.08Å
C2	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N	C11	C12	115.7°	109.5°
C11	N	C10	118.6°	111.2°
N	C11	H5	107.9°	109.5°
N	C11	H6	107.9°	109.5°
C11	N	H7	107.1°	111.0°
C11	C12	C8	115.4°	109.3°
C11	C12	H3	108.0°	109.5°
C11	C12	H4	108.0°	109.6°
C12	C11	H5	107.9°	109.4°
C12	C11	H6	107.9°	109.4°
N	C10	C9	115.1°	109.5°
C10	N	H7	107.1°	111.1°
N	C10	H9	108.1°	109.5°
N	C10	H10	108.0°	109.5°
C10	C9	C8	112.6°	109.3°
C9	C10	H9	108.1°	109.5°
C9	C10	H10	108.1°	109.4°
C10	C9	H11	108.7°	109.5°
C10	C9	H12	108.7°	109.5°
C12	C8	C9	113.1°	109.3°
C12	C8	O	106.6°	109.7°
C12	C8	C7	111.1°	109.5°
C8	C12	H3	108.0°	109.5°
C8	C12	H4	108.0°	109.5°
C9	C8	O	102.6°	109.7°
C9	C8	C7	111.4°	109.1°
C8	C9	H11	108.7°	109.5°
C8	C9	H12	108.7°	109.5°
O	C8	C7	111.6°	109.5°
C8	O	C	119.3°	118.8°
C8	C7	C6	111.1°	107.2°
C8	C7	H1	109.1°	109.9°
C8	C7	H2	109.1°	110.0°
O	C	C5	116.4°	120.0°
O	C	C1	121.6°	120.8°
C7	C6	C1	118.2°	116.5°
C7	C6	O1	118.5°	121.7°
C6	C7	H1	109.1°	109.9°
C6	C7	H2	109.1°	109.9°
C5	C	C1	122.0°	119.3°
C	C5	C4	118.7°	120.1°
C	C5	H13	120.7°	120.0°
C	C1	C6	116.0°	119.1°
C	C1	C2	117.6°	120.2°
C5	C4	C3	121.4°	120.7°
C4	C5	H13	120.6°	119.9°
C5	C4	H14	119.3°	119.6°
C1	C6	O1	123.2°	121.8°
C6	C1	C2	126.5°	120.7°
C1	C2	C3	117.5°	119.6°
C1	C2	H15	121.2°	120.2°
C4	C3	C2	122.8°	120.1°
C4	C3	BR	111.5°	119.9°
C3	C4	H14	119.3°	119.7°
C2	C3	BR	125.7°	119.9°
C3	C2	H15	121.2°	120.2°
H1	C7	H2	109.5°	109.9°
H3	C12	H4	109.5°	109.5°
H5	C11	H6	109.5°	109.5°
H9	C10	H10	109.5°	109.4°
H11	C9	H12	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N	C11	C12	H5	120.9°	120.0°
N	C11	C12	H6	120.9°	120.0°
C11	N	C10	H7	121.3°	124.1°
C11	N	C10	C9	15.3°	61.8°
N	C11	C12	C8	20.4°	59.1°
N	C11	C12	H3	100.5°	60.8°
N	C11	C12	H4	141.2°	179.0°
N	C11	H5	H6	117.2°	120.0°
C11	N	C10	H9	105.6°	178.1°
C11	N	C10	H10	136.1°	58.2°
C12	C11	N	C10	43.1°	61.8°
C11	C12	C8	H3	120.9°	119.9°
C11	C12	C8	H4	120.9°	120.0°
C11	C12	C8	C9	27.1°	57.5°
C11	C12	C8	O	84.9°	62.7°
C11	C12	C8	C7	153.3°	177.0°
C11	C12	H3	H4	117.3°	120.2°
C12	C11	H5	H6	117.2°	119.9°
C12	C11	N	H7	164.4°	62.4°
N	C10	C9	H9	120.8°	120.0°
N	C10	C9	H10	120.8°	120.1°
N	C10	C9	C8	33.1°	59.1°
C10	N	C11	H5	164.1°	178.2°
C10	N	C11	H6	77.8°	58.2°
N	C10	H9	H10	117.4°	120.0°
N	C10	C9	H11	87.4°	179.1°
N	C10	C9	H12	153.6°	60.8°
C10	C9	C8	C12	54.1°	57.5°
C10	C9	C8	H11	120.5°	119.9°
C10	C9	C8	H12	120.4°	119.9°
C10	C9	C8	O	60.3°	62.8°
C10	C9	C8	C7	179.8°	177.3°
C9	C10	N	H7	136.5°	62.3°
C9	C10	H9	H10	117.5°	119.9°
C10	C9	H11	H12	118.5°	120.1°
C12	C8	C9	O	114.4°	120.3°
C12	C8	C9	C7	126.0°	119.8°
C12	C8	O	C7	121.5°	120.3°
C12	C8	O	C	69.1°	172.5°
C12	C8	C7	C6	67.9°	178.9°
C12	C8	C7	H1	52.3°	61.6°
C12	C8	C7	H2	171.9°	59.4°
C8	C12	H3	H4	117.3°	120.0°
C8	C12	C11	H5	141.3°	179.1°
C8	C12	C11	H6	100.6°	60.9°
C12	C8	C9	H11	66.3°	177.5°
C12	C8	C9	H12	174.6°	62.4°
C9	C8	O	C7	119.4°	119.7°
C9	C8	O	C	171.8°	67.4°
C9	C8	C7	C6	165.0°	61.5°
C9	C8	C7	H1	74.8°	58.0°
C9	C8	C7	H2	44.7°	179.0°
C9	C8	C12	H3	148.0°	62.4°
C9	C8	C12	H4	93.8°	177.5°
C8	C9	C10	H9	153.9°	179.1°
C8	C9	C10	H10	87.7°	61.0°
C8	C9	H11	H12	118.6°	120.1°
O	C8	C7	C6	50.9°	58.6°
C8	O	C	C5	153.9°	157.7°
C8	O	C	C1	27.0°	21.8°
O	C8	C7	H1	171.1°	178.0°
O	C8	C7	H2	69.3°	60.9°
O	C8	C12	H3	36.0°	177.3°
O	C8	C12	H4	154.2°	57.3°
O	C8	C9	H11	179.2°	57.2°
O	C8	C9	H12	60.2°	177.3°
C7	C8	O	C	52.4°	52.3°
C8	C7	C6	H1	120.3°	119.4°
C8	C7	C6	H2	120.2°	119.5°
C8	C7	C6	C1	27.8°	39.8°
C8	C7	C6	O1	150.5°	139.9°
C8	C7	H1	H2	119.3°	121.2°
C7	C8	C12	H3	85.9°	57.1°
C7	C8	C12	H4	32.4°	63.0°
C7	C8	C9	H11	59.7°	62.8°
C7	C8	C9	H12	59.4°	57.4°
O	C	C5	C1	179.1°	179.5°
O	C	C5	C4	179.3°	179.7°
O	C	C1	C6	1.1°	0.0°
O	C	C1	C2	179.0°	179.9°
O	C	C5	H13	0.7°	0.3°
C7	C6	C1	C	3.7°	11.6°
C7	C6	C1	O1	178.3°	179.7°
C7	C6	C1	C2	176.3°	168.5°
C6	C7	H1	H2	119.3°	121.1°
C	C5	C4	H13	180.0°	180.0°
C5	C	C1	C6	179.8°	179.5°
C5	C	C1	C2	0.1°	0.4°
C	C5	C4	C3	0.0°	0.0°
C	C5	C4	H14	180.0°	180.0°
C1	C	C5	C4	0.1°	0.8°
C	C1	C6	C2	180.0°	179.9°
C	C1	C6	O1	174.5°	168.1°
C	C1	C2	C3	0.5°	0.9°
C1	C	C5	H13	179.9°	179.2°
C	C1	C2	H15	179.5°	179.7°
C5	C4	C3	H14	180.0°	180.0°
C5	C4	C3	C2	0.4°	1.3°
C5	C4	C3	BR	179.3°	179.8°
C6	C1	C2	C3	179.5°	179.3°
C1	C6	C7	H1	148.1°	159.2°
C1	C6	C7	H2	92.4°	79.7°
C6	C1	C2	H15	0.5°	0.4°
O1	C6	C1	C2	5.4°	11.7°
O1	C6	C7	H1	30.3°	20.5°
O1	C6	C7	H2	89.2°	100.6°
C1	C2	C3	C4	0.6°	1.7°
C1	C2	C3	H15	180.0°	178.8°
C1	C2	C3	BR	179.4°	179.4°
C4	C3	C2	BR	178.7°	178.9°
C3	C4	C5	H13	180.0°	180.0°
C4	C3	C2	H15	179.4°	179.5°
C2	C3	C4	H14	179.6°	178.7°
BR	C3	C4	H14	0.7°	0.2°
BR	C3	C2	H15	0.7°	0.6°
H3	C12	C11	H5	20.4°	59.2°
H3	C12	C11	H6	138.6°	179.2°
H4	C12	C11	H5	97.9°	61.0°
H4	C12	C11	H6	20.3°	59.0°
H5	C11	N	H7	74.7°	57.6°
H6	C11	N	H7	43.5°	177.6°
H7	N	C10	H9	15.7°	57.7°
H7	N	C10	H10	102.6°	177.6°
H9	C10	C9	H11	33.5°	60.9°
H9	C10	C9	H12	85.6°	59.2°
H10	C10	C9	H11	151.8°	59.0°
H10	C10	C9	H12	32.8°	179.1°
H13	C5	C4	H14	0.0°	0.1°

Release date:	2021-04-07
Definition date:	2021-02-02
Last modified:	2021-04-02
Release status:	REL
Processing site:	PDBE
Derived from:	7NDP