6JU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
BR	C8	sing	1.89Å	1.92Å
C8	C9	doub	1.39Å	1.40Å	Aromatic
C8	C7	sing	1.38Å	1.40Å	Aromatic
C9	C10	sing	1.38Å	1.40Å	Aromatic
C7	C6	doub	1.40Å	1.40Å	Aromatic
C10	C11	doub	1.39Å	1.41Å	Aromatic
C6	C11	sing	1.41Å	1.40Å	Aromatic
C6	C5	sing	1.47Å	1.40Å	Aromatic
C11	N3	sing	1.38Å	1.34Å	Aromatic
C5	C4	doub	1.34Å	1.34Å	Aromatic
O14	N1	sing	1.42Å	1.36Å
N3	C4	sing	1.37Å	1.34Å	Aromatic
N3	C12	sing	1.46Å	1.48Å
N1	C13	sing	1.35Å	1.34Å
C13	C12	sing	1.51Å	1.55Å
C13	O2	doub	1.21Å	1.23Å
C4	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
O14	H9	sing	0.97Å	0.95Å
C5	C1	sing	1.51Å	12.81Å
C1	C2	sing	1.51Å	0.00Å
C2	C3	sing	1.38Å	0.00Å	Aromatic
C3	C14	doub	1.38Å	0.00Å	Aromatic
C14	C15	sing	1.38Å	0.00Å	Aromatic
C15	C16	doub	1.38Å	0.00Å	Aromatic
C16	C17	sing	1.38Å	0.00Å	Aromatic
C17	C2	doub	1.38Å	0.00Å	Aromatic
C1	H1	sing	1.09Å	0.00Å
C1	H10	sing	1.09Å	0.00Å
C3	H11	sing	1.08Å	0.00Å
C14	H12	sing	1.08Å	0.00Å
C15	H13	sing	1.08Å	0.00Å
C16	H14	sing	1.08Å	0.00Å
C17	H15	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
BR	C8	C9	119.2°	119.8°
BR	C8	C7	120.2°	119.8°
C9	C8	C7	120.6°	120.4°
C8	C9	C10	119.9°	120.7°
C8	C9	H4	120.0°	119.7°
C8	C7	C6	119.5°	119.6°
C8	C7	H3	120.3°	120.2°
C9	C10	C11	119.5°	119.9°
C10	C9	H4	120.1°	119.6°
C9	C10	H5	120.3°	120.1°
C7	C6	C11	120.0°	120.0°
C7	C6	C5	133.5°	134.0°
C6	C7	H3	120.3°	120.2°
C10	C11	C6	120.6°	119.4°
C10	C11	N3	133.3°	133.4°
C11	C10	H5	120.3°	120.0°
C11	C6	C5	106.5°	106.0°
C6	C11	N3	106.0°	107.2°
C6	C5	C4	108.2°	107.0°
C6	C5	C1	52.0°	126.5°
C11	N3	C4	111.6°	109.9°
C11	N3	C12	123.8°	125.1°
C5	C4	N3	107.6°	110.0°
C5	C4	H2	126.2°	125.0°
C4	C5	C1	133.3°	126.5°
O14	N1	C13	124.2°	120.0°
O14	N1	H8	117.9°	120.0°
N1	O14	H9	109.5°	114.0°
C4	N3	C12	124.6°	125.1°
N3	C4	H2	126.2°	125.0°
N3	C12	C13	107.6°	109.5°
N3	C12	H6	109.9°	109.5°
N3	C12	H7	109.9°	109.5°
N1	C13	C12	114.7°	120.0°
N1	C13	O2	124.9°	120.0°
C13	N1	H8	117.9°	120.0°
C12	C13	O2	120.4°	120.0°
C13	C12	H6	109.9°	109.5°
C13	C12	H7	109.9°	109.4°
H6	C12	H7	109.5°	109.5°
C5	C1	C2	90.0°	109.5°
C5	C1	H1	90.0°	109.5°
C5	C1	H10	90.0°	109.5°
C1	C2	C3	90.0°	120.0°
C1	C2	C17	90.0°	120.0°
C2	C1	H1	90.0°	109.4°
C2	C1	H10	90.0°	109.5°
C2	C3	C14	90.0°	120.0°
C3	C2	C17	90.0°	120.0°
C2	C3	H11	90.0°	120.0°
C3	C14	C15	90.0°	120.0°
C14	C3	H11	90.0°	120.0°
C3	C14	H12	90.0°	120.0°
C14	C15	C16	90.0°	120.0°
C15	C14	H12	90.0°	120.0°
C14	C15	H13	90.0°	120.0°
C15	C16	C17	90.0°	120.0°
C16	C15	H13	90.0°	120.0°
C15	C16	H14	90.0°	120.0°
C16	C17	C2	90.0°	120.0°
C17	C16	H14	90.0°	120.0°
C16	C17	H15	90.0°	120.0°
C2	C17	H15	90.0°	120.0°
H1	C1	H10	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
BR	C8	C9	C7	179.6°	180.0°
BR	C8	C9	C10	179.7°	180.0°
BR	C8	C7	C6	179.5°	180.0°
BR	C8	C7	H3	0.4°	0.0°
BR	C8	C9	H4	0.3°	0.0°
C8	C9	C10	H4	180.0°	180.0°
C9	C8	C7	C6	0.1°	0.0°
C8	C9	C10	C11	0.4°	0.0°
C9	C8	C7	H3	179.9°	179.9°
C8	C9	C10	H5	179.6°	180.0°
C7	C8	C9	C10	0.1°	0.0°
C8	C7	C6	H3	180.0°	180.0°
C8	C7	C6	C11	0.0°	0.0°
C8	C7	C6	C5	179.1°	179.7°
C7	C8	C9	H4	179.9°	180.0°
C9	C10	C11	H5	180.0°	179.9°
C9	C10	C11	C6	0.5°	0.0°
C9	C10	C11	N3	179.8°	180.0°
C7	C6	C11	C10	0.3°	0.0°
C7	C6	C11	C5	179.3°	179.8°
C7	C6	C11	N3	179.8°	180.0°
C7	C6	C5	C4	179.9°	179.7°
C7	C6	C5	C1	48.8°	0.0°
C10	C11	C6	N3	179.5°	180.0°
C10	C11	C6	C5	179.0°	179.8°
C10	C11	N3	C4	179.5°	179.6°
C10	C11	N3	C12	1.0°	0.1°
C11	C10	C9	H4	179.6°	180.0°
C11	C6	C5	C4	0.9°	0.0°
C6	C11	N3	C4	0.1°	0.5°
C6	C11	N3	C12	179.6°	180.0°
C11	C6	C7	H3	180.0°	180.0°
C6	C11	C10	H5	179.5°	180.0°
C11	C6	C5	C1	132.1°	179.7°
C5	C6	C11	N3	0.5°	0.3°
C6	C5	C4	C1	54.6°	179.7°
C6	C5	C4	N3	1.0°	0.3°
C6	C5	C4	H2	179.0°	179.8°
C5	C6	C7	H3	1.0°	0.3°
C6	C5	C1	C2	90.0°	84.7°
C6	C5	C1	H1	90.0°	155.4°
C6	C5	C1	H10	90.0°	35.3°
C11	N3	C4	C5	0.7°	0.5°
C11	N3	C4	C12	179.5°	179.5°
C11	N3	C12	C13	77.1°	85.0°
C11	N3	C4	H2	179.3°	179.6°
N3	C11	C10	H5	0.2°	0.1°
C11	N3	C12	H6	163.2°	155.0°
C11	N3	C12	H7	42.6°	34.9°
C5	C4	N3	H2	180.0°	179.9°
C5	C4	N3	C12	179.8°	180.0°
C4	C5	C1	C2	90.0°	94.9°
C4	C5	C1	H1	90.0°	25.0°
C4	C5	C1	H10	90.0°	145.1°
O14	N1	C13	H8	180.0°	179.9°
O14	N1	C13	C12	179.5°	180.0°
O14	N1	C13	O2	0.4°	0.1°
C4	N3	C12	C13	102.4°	95.6°
C4	N3	C12	H6	17.3°	24.5°
C4	N3	C12	H7	137.9°	144.5°
N3	C4	C5	C1	55.5°	180.0°
N3	C12	C13	N1	92.2°	180.0°
N3	C12	C13	H6	119.7°	120.0°
N3	C12	C13	H7	119.7°	120.0°
N3	C12	C13	O2	87.6°	0.0°
C12	N3	C4	H2	0.2°	0.1°
N3	C12	H6	H7	120.9°	120.1°
N1	C13	C12	O2	179.9°	179.9°
N1	C13	C12	H6	148.0°	59.9°
N1	C13	C12	H7	27.4°	60.0°
C13	N1	O14	H9	0.1°	180.0°
C13	C12	H6	H7	120.9°	119.9°
C12	C13	N1	H8	0.5°	0.1°
O2	C13	C12	H6	32.1°	120.0°
O2	C13	C12	H7	152.7°	120.1°
O2	C13	N1	H8	179.6°	180.0°
H2	C4	C5	C1	124.4°	0.1°
H4	C9	C10	H5	0.4°	0.1°
H8	N1	O14	H9	179.9°	0.1°
C5	C1	C2	H1	90.0°	120.0°
C5	C1	C2	H10	90.0°	120.0°
C5	C1	C2	C3	90.0°	90.0°
C5	C1	C2	C17	90.0°	90.3°
C5	C1	H1	H10	90.0°	120.0°
C1	C2	C3	C17	90.0°	179.7°
C1	C2	C3	C14	90.0°	180.0°
C1	C2	C17	C16	90.0°	179.8°
C2	C1	H1	H10	90.0°	120.0°
C1	C2	C3	H11	90.0°	0.0°
C1	C2	C17	H15	90.0°	0.2°
C2	C3	C14	H11	90.0°	180.0°
C2	C3	C14	C15	90.0°	0.0°
C3	C2	C17	C16	90.0°	0.4°
C3	C2	C1	H1	90.0°	30.0°
C3	C2	C1	H10	90.0°	150.0°
C2	C3	C14	H12	90.0°	180.0°
C3	C2	C17	H15	90.0°	179.9°
C3	C14	C15	H12	90.0°	180.0°
C3	C14	C15	C16	90.0°	NaN°
C14	C3	C2	C17	90.0°	0.3°
C3	C14	C15	H13	90.0°	179.9°
C14	C15	C16	H13	90.0°	179.9°
C14	C15	C16	C17	90.0°	0.2°
C15	C14	C3	H11	90.0°	179.9°
C14	C15	C16	H14	90.0°	179.9°
C15	C16	C17	H14	90.0°	179.9°
C15	C16	C17	C2	90.0°	0.4°
C16	C15	C14	H12	90.0°	180.0°
C15	C16	C17	H15	90.0°	180.0°
C16	C17	C2	H15	90.0°	179.6°
C17	C16	C15	H13	90.0°	179.9°
C17	C2	C1	H1	90.0°	149.7°
C17	C2	C1	H10	90.0°	29.7°
C17	C2	C3	H11	90.0°	179.7°
C2	C17	C16	H14	90.0°	179.7°
H11	C3	C14	H12	90.0°	0.0°
H12	C14	C15	H13	90.0°	0.1°
H13	C15	C16	H14	90.0°	0.0°
H14	C16	C17	H15	90.0°	0.1°

Release date:	2016-11-30
Definition date:	2016-04-20
Last modified:	2016-11-25
Release status:	REL
Processing site:	EBI
Derived from:	5JF7