72Y

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C13	sing	1.51Å	1.51Å
C12	N10	sing	1.46Å	1.47Å
N18	C13	doub	1.32Å	1.35Å	Aromatic
N18	C17	sing	1.32Å	1.34Å	Aromatic
N6	C4	sing	1.39Å	1.35Å
C13	C14	sing	1.38Å	1.40Å	Aromatic
N5	C4	doub	1.32Å	1.36Å	Aromatic
N5	C9	sing	1.33Å	1.35Å	Aromatic
C17	C16	doub	1.38Å	1.39Å	Aromatic
C14	C21	sing	1.51Å	1.51Å
C14	C15	doub	1.39Å	1.39Å	Aromatic
N10	C9	sing	1.37Å	1.37Å	Aromatic
N10	C11	sing	1.37Å	1.39Å	Aromatic
C4	N2	sing	1.33Å	1.36Å	Aromatic
C16	C15	sing	1.39Å	1.40Å	Aromatic
C16	C20	sing	1.51Å	1.51Å
C9	C8	doub	1.41Å	1.39Å	Aromatic
C15	CL1	sing	1.74Å	1.74Å
C11	C7	doub	1.34Å	1.35Å	Aromatic
N2	C1	doub	1.32Å	1.32Å	Aromatic
C8	C7	sing	1.46Å	1.44Å	Aromatic
C8	C1	sing	1.40Å	1.38Å	Aromatic
C1	CL3	sing	1.74Å	1.73Å
C7	H1	sing	1.08Å	1.08Å
C11	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.09Å	1.10Å
C12	H4	sing	1.09Å	1.10Å
N6	H5	sing	0.97Å	1.00Å
N6	H6	sing	0.97Å	1.00Å
C17	H7	sing	1.08Å	1.08Å
C20	H8	sing	1.09Å	1.10Å
C20	H9	sing	1.09Å	1.10Å
C20	H10	sing	1.09Å	1.10Å
C21	H11	sing	1.09Å	1.10Å
C21	H12	sing	1.09Å	1.10Å
C21	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C12	N10	110.2°	109.5°
C12	C13	N18	114.1°	119.6°
C12	C13	C14	121.8°	119.6°
C13	C12	H3	109.3°	109.4°
C13	C12	H4	109.3°	109.5°
C12	N10	C9	126.9°	125.0°
C12	N10	C11	125.1°	125.0°
N10	C12	H3	109.3°	109.5°
N10	C12	H4	109.3°	109.5°
C13	N18	C17	117.6°	121.7°
N18	C13	C14	124.1°	120.8°
N18	C17	C16	124.7°	120.8°
N18	C17	H7	117.6°	119.6°
N6	C4	N5	117.1°	118.8°
N6	C4	N2	117.3°	118.8°
C4	N6	H5	109.5°	120.0°
C4	N6	H6	109.5°	120.0°
C13	C14	C21	122.4°	120.4°
C13	C14	C15	115.1°	119.1°
C4	N5	C9	113.6°	120.5°
N5	C4	N2	125.6°	122.4°
N5	C9	N10	125.6°	134.3°
N5	C9	C8	126.3°	118.6°
C17	C16	C15	114.9°	119.1°
C17	C16	C20	122.1°	120.4°
C16	C17	H7	117.7°	119.6°
C21	C14	C15	122.5°	120.4°
C14	C21	H11	109.5°	109.5°
C14	C21	H12	109.5°	109.5°
C14	C21	H13	109.5°	109.5°
C14	C15	C16	123.6°	118.4°
C14	C15	CL1	119.4°	120.8°
C9	N10	C11	108.0°	110.0°
N10	C9	C8	108.1°	107.1°
N10	C11	C7	110.3°	109.9°
N10	C11	H2	124.9°	125.0°
C4	N2	C1	116.5°	121.1°
C15	C16	C20	123.0°	120.4°
C16	C15	CL1	117.1°	120.8°
C16	C20	H8	109.5°	109.5°
C16	C20	H9	109.4°	109.4°
C16	C20	H10	109.5°	109.5°
C9	C8	C7	107.1°	106.2°
C9	C8	C1	113.2°	118.8°
C11	C7	C8	106.4°	106.8°
C11	C7	H1	126.8°	126.6°
C7	C11	H2	124.8°	125.1°
N2	C1	C8	124.7°	118.6°
N2	C1	CL3	116.1°	120.7°
C7	C8	C1	139.6°	135.0°
C8	C7	H1	126.8°	126.6°
C8	C1	CL3	119.1°	120.7°
H3	C12	H4	109.5°	109.5°
H5	N6	H6	109.5°	120.0°
H8	C20	H9	109.4°	109.5°
H8	C20	H10	109.5°	109.5°
H9	C20	H10	109.5°	109.5°
H11	C21	H12	109.5°	109.4°
H11	C21	H13	109.5°	109.5°
H12	C21	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C12	N10	H3	120.1°	120.0°
C13	C12	N10	H4	120.1°	120.0°
C12	C13	N18	C14	179.0°	179.8°
C12	C13	N18	C17	179.5°	179.7°
C12	C13	C14	C21	4.2°	0.0°
C12	C13	C14	C15	179.4°	180.0°
C13	C12	N10	C9	122.0°	85.0°
C13	C12	N10	C11	54.6°	95.0°
C13	C12	H3	H4	119.7°	120.0°
N10	C12	C13	N18	101.5°	90.3°
N10	C12	C13	C14	77.4°	90.0°
C12	N10	C9	N5	5.0°	0.0°
C12	N10	C9	C11	177.0°	180.0°
C12	N10	C9	C8	175.6°	180.0°
C12	N10	C11	C7	176.2°	180.0°
C12	N10	C11	H2	3.8°	0.0°
N10	C12	H3	H4	119.7°	120.0°
C13	N18	C17	C16	1.6°	0.6°
N18	C13	C14	C21	176.9°	179.7°
N18	C13	C14	C15	0.5°	0.3°
N18	C13	C12	H3	138.4°	29.8°
N18	C13	C12	H4	18.5°	149.7°
C13	N18	C17	H7	178.4°	179.7°
C17	N18	C13	C14	1.5°	0.6°
N18	C17	C16	H7	180.0°	179.8°
N18	C17	C16	C15	0.7°	0.3°
N18	C17	C16	C20	179.2°	179.7°
N6	C4	N5	N2	177.2°	179.8°
N6	C4	N5	C9	174.3°	179.7°
N6	C4	N2	C1	174.6°	179.8°
C4	N6	H5	H6	120.0°	179.9°
C13	C14	C21	C15	176.1°	180.0°
C13	C14	C15	C16	0.4°	0.0°
C13	C14	C15	CL1	179.6°	180.0°
C14	C13	C12	H3	42.7°	150.0°
C14	C13	C12	H4	162.5°	30.0°
C13	C14	C21	H11	92.0°	90.0°
C13	C14	C21	H12	148.0°	150.0°
C13	C14	C21	H13	28.1°	30.0°
C4	N5	C9	N10	179.2°	180.0°
C4	N5	C9	C8	0.1°	0.0°
N5	C4	N2	C1	2.5°	0.0°
N5	C4	N6	H5	0.0°	179.7°
N5	C4	N6	H6	120.0°	0.2°
N5	C9	N10	C8	179.4°	180.0°
N5	C9	N10	C11	178.0°	180.0°
C9	N5	C4	N2	2.9°	0.0°
N5	C9	C8	C7	178.0°	180.0°
N5	C9	C8	C1	2.7°	0.0°
C17	C16	C15	C14	0.4°	0.0°
C17	C16	C15	C20	178.5°	180.0°
C17	C16	C15	CL1	179.7°	180.0°
C17	C16	C20	H8	89.2°	90.0°
C17	C16	C20	H9	150.8°	30.0°
C17	C16	C20	H10	30.8°	150.0°
C21	C14	C15	C16	175.9°	180.0°
C21	C14	C15	CL1	4.1°	0.0°
C14	C21	H11	H12	120.0°	120.0°
C14	C21	H11	H13	120.0°	120.0°
C14	C21	H12	H13	120.0°	120.0°
C14	C15	C16	CL1	180.0°	180.0°
C14	C15	C16	C20	178.2°	180.0°
C15	C14	C21	H11	92.0°	90.0°
C15	C14	C21	H12	28.0°	30.0°
C15	C14	C21	H13	148.0°	150.0°
C9	N10	C11	C7	0.9°	0.0°
N10	C9	C8	C7	1.4°	0.0°
N10	C9	C8	C1	177.9°	180.0°
C9	N10	C11	H2	179.1°	180.0°
C9	N10	C12	H3	1.9°	35.0°
C9	N10	C12	H4	117.9°	155.0°
C11	N10	C9	C8	1.4°	0.0°
N10	C11	C7	H2	180.0°	180.0°
N10	C11	C7	C8	0.0°	0.0°
N10	C11	C7	H1	180.0°	179.9°
C11	N10	C12	H3	174.7°	145.0°
C11	N10	C12	H4	65.5°	25.0°
C4	N2	C1	C8	0.9°	0.0°
C4	N2	C1	CL3	178.3°	180.0°
N2	C4	N6	H5	177.4°	0.1°
N2	C4	N6	H6	57.4°	180.0°
C15	C16	C17	H7	179.3°	180.0°
C15	C16	C20	H8	89.2°	90.0°
C15	C16	C20	H9	30.8°	150.0°
C15	C16	C20	H10	150.8°	30.0°
C20	C16	C15	CL1	1.8°	0.0°
C20	C16	C17	H7	0.8°	0.0°
C16	C20	H8	H9	120.0°	120.0°
C16	C20	H8	H10	120.0°	120.0°
C16	C20	H9	H10	120.0°	119.9°
C9	C8	C7	C11	0.9°	0.0°
C9	C8	C1	N2	3.2°	0.0°
C9	C8	C7	C1	179.0°	180.0°
C9	C8	C1	CL3	176.0°	180.0°
C9	C8	C7	H1	179.2°	180.0°
C11	C7	C8	H1	180.0°	179.9°
C11	C7	C8	C1	178.2°	180.0°
N2	C1	C8	C7	177.8°	180.0°
N2	C1	C8	CL3	179.2°	179.9°
C7	C8	C1	CL3	3.0°	0.1°
C8	C7	C11	H2	180.0°	180.0°
C1	C8	C7	H1	1.8°	0.1°
H1	C7	C11	H2	0.0°	0.0°
H8	C20	H9	H10	120.0°	120.1°
H11	C21	H12	H13	120.0°	120.0°

Release date:	2017-08-23
Definition date:	2016-08-18
Last modified:	2017-08-18
Release status:	REL
Processing site:	EBI
Derived from:	5LR1