2SY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C20	C17	doub	1.38Å	1.38Å	Aromatic
C20	C16	sing	1.38Å	1.39Å	Aromatic
C17	C14	sing	1.38Å	1.39Å	Aromatic
CL2	C16	sing	1.74Å	1.76Å
C16	C13	doub	1.38Å	1.39Å	Aromatic
C14	C10	doub	1.38Å	1.39Å	Aromatic
C13	C10	sing	1.38Å	1.38Å	Aromatic
C10	C6	sing	1.51Å	1.51Å
C6	N2	sing	1.46Å	1.47Å
N2	C5	sing	1.37Å	1.38Å	Aromatic
N2	C1	sing	1.38Å	1.38Å	Aromatic
C5	C7	doub	1.34Å	1.35Å	Aromatic
C1	C4	doub	1.39Å	1.39Å	Aromatic
C1	C3	sing	1.41Å	1.40Å	Aromatic
C4	C9	sing	1.38Å	1.38Å	Aromatic
C7	C3	sing	1.47Å	1.47Å	Aromatic
C7	C11	sing	1.51Å	1.50Å
C3	C8	doub	1.40Å	1.40Å	Aromatic
C9	C12	doub	1.39Å	1.40Å	Aromatic
C11	C15	sing	1.51Å	1.51Å
C8	C12	sing	1.37Å	1.36Å	Aromatic
O19	C15	doub	1.21Å	1.21Å
C15	O18	sing	1.34Å	1.35Å
C13	H1	sing	1.08Å	1.08Å
C20	H2	sing	1.08Å	1.08Å
C17	H3	sing	1.08Å	1.08Å
C14	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.09Å	1.10Å
C11	H9	sing	1.09Å	1.10Å
O18	H10	sing	0.97Å	0.95Å
C8	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C9	H13	sing	1.08Å	1.08Å
C4	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C17	C20	C16	120.3°	120.0°
C20	C17	C14	120.4°	120.0°
C17	C20	H2	119.8°	120.0°
C20	C17	H3	119.8°	120.1°
C20	C16	CL2	120.9°	120.0°
C20	C16	C13	119.1°	120.0°
C16	C20	H2	119.8°	120.0°
C17	C14	C10	119.7°	120.0°
C14	C17	H3	119.8°	120.0°
C17	C14	H4	120.2°	120.0°
CL2	C16	C13	120.0°	120.0°
C16	C13	C10	120.6°	120.0°
C16	C13	H1	119.7°	120.0°
C14	C10	C13	119.9°	120.0°
C14	C10	C6	119.8°	120.0°
C10	C14	H4	120.2°	120.0°
C13	C10	C6	120.2°	120.0°
C10	C13	H1	119.7°	120.0°
C10	C6	N2	118.5°	109.5°
C10	C6	H5	107.2°	109.5°
C10	C6	H6	107.1°	109.4°
C6	N2	C5	128.3°	125.1°
C6	N2	C1	121.9°	125.0°
N2	C6	H5	107.2°	109.5°
N2	C6	H6	107.2°	109.5°
C5	N2	C1	109.7°	109.9°
N2	C5	C7	109.3°	109.9°
N2	C5	H7	125.3°	125.0°
N2	C1	C4	133.0°	133.5°
N2	C1	C3	107.6°	107.1°
C5	C7	C3	107.3°	107.0°
C5	C7	C11	127.9°	126.5°
C7	C5	H7	125.4°	125.0°
C4	C1	C3	119.4°	119.3°
C1	C4	C9	120.2°	119.8°
C1	C4	H14	119.9°	120.1°
C1	C3	C7	106.1°	106.0°
C1	C3	C8	120.0°	119.9°
C4	C9	C12	120.0°	120.6°
C4	C9	H13	120.0°	119.7°
C9	C4	H14	119.9°	120.1°
C3	C7	C11	124.8°	126.5°
C7	C3	C8	133.9°	134.0°
C7	C11	C15	111.5°	109.5°
C7	C11	H8	109.0°	109.5°
C7	C11	H9	108.9°	109.5°
C3	C8	C12	119.8°	119.8°
C3	C8	H11	120.1°	120.1°
C9	C12	C8	120.6°	120.5°
C9	C12	H12	119.7°	119.7°
C12	C9	H13	120.0°	119.7°
C11	C15	O19	119.3°	120.0°
C11	C15	O18	120.2°	120.1°
C15	C11	H8	109.0°	109.4°
C15	C11	H9	109.0°	109.5°
C12	C8	H11	120.1°	120.1°
C8	C12	H12	119.7°	119.8°
O19	C15	O18	120.6°	119.9°
C15	O18	H10	109.5°	117.0°
H5	C6	H6	109.5°	109.4°
H8	C11	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C17	C20	C16	H2	180.0°	179.9°
C20	C17	C14	H3	180.0°	180.0°
C17	C20	C16	CL2	179.8°	180.0°
C17	C20	C16	C13	0.3°	0.2°
C20	C17	C14	C10	0.4°	0.3°
C20	C17	C14	H4	179.6°	180.0°
C16	C20	C17	C14	0.7°	0.0°
C20	C16	CL2	C13	179.9°	179.7°
C20	C16	C13	C10	0.3°	0.2°
C20	C16	C13	H1	179.7°	179.7°
C16	C20	C17	H3	179.4°	180.0°
C17	C14	C10	H4	180.0°	179.8°
C17	C14	C10	C13	0.2°	0.3°
C17	C14	C10	C6	178.1°	179.8°
C14	C17	C20	H2	179.3°	179.9°
CL2	C16	C13	C10	179.6°	180.0°
CL2	C16	C13	H1	0.4°	0.0°
CL2	C16	C20	H2	0.2°	0.0°
C16	C13	C10	C14	0.6°	0.0°
C16	C13	C10	H1	180.0°	180.0°
C16	C13	C10	C6	178.5°	180.0°
C13	C16	C20	H2	179.7°	179.7°
C14	C10	C13	C6	177.9°	180.0°
C14	C10	C6	N2	117.1°	90.0°
C14	C10	C13	H1	179.5°	180.0°
C10	C14	C17	H3	179.6°	179.7°
C14	C10	C6	H5	121.7°	30.0°
C14	C10	C6	H6	4.2°	150.0°
C13	C10	C6	N2	65.0°	90.0°
C13	C10	C14	H4	179.8°	180.0°
C13	C10	C6	H5	56.3°	150.0°
C13	C10	C6	H6	173.7°	30.0°
C10	C6	N2	H5	121.3°	120.1°
C10	C6	N2	H6	121.3°	120.0°
C10	C6	N2	C5	47.1°	94.9°
C10	C6	N2	C1	137.8°	84.7°
C6	C10	C13	H1	1.5°	0.0°
C6	C10	C14	H4	1.8°	0.0°
C10	C6	H5	H6	115.9°	120.0°
C6	N2	C5	C1	175.6°	179.7°
C6	N2	C5	C7	177.7°	179.9°
C6	N2	C1	C4	3.2°	0.0°
C6	N2	C1	C3	177.8°	179.9°
N2	C6	H5	H6	115.9°	120.0°
C6	N2	C5	H7	2.3°	0.1°
N2	C5	C7	H7	180.0°	180.0°
C5	N2	C1	C4	179.2°	179.7°
C5	N2	C1	C3	1.9°	0.4°
N2	C5	C7	C3	1.4°	0.0°
N2	C5	C7	C11	177.7°	180.0°
C5	N2	C6	H5	168.3°	145.0°
C5	N2	C6	H6	74.2°	25.1°
C1	N2	C5	C7	2.1°	0.3°
N2	C1	C4	C3	178.9°	179.9°
N2	C1	C4	C9	178.8°	179.1°
N2	C1	C3	C7	1.0°	0.4°
N2	C1	C3	C8	179.0°	179.8°
C1	N2	C6	H5	16.5°	35.4°
C1	N2	C6	H6	100.9°	155.3°
C1	N2	C5	H7	177.9°	179.7°
N2	C1	C4	H14	1.2°	0.0°
C5	C7	C3	C1	0.3°	0.3°
C5	C7	C3	C11	179.2°	180.0°
C5	C7	C3	C8	179.7°	180.0°
C5	C7	C11	C15	119.7°	95.0°
C5	C7	C11	H8	0.7°	25.0°
C5	C7	C11	H9	120.0°	145.0°
C1	C4	C9	H14	180.0°	179.1°
C4	C1	C3	C7	179.9°	179.7°
C4	C1	C3	C8	0.1°	0.1°
C1	C4	C9	C12	0.1°	1.0°
C1	C4	C9	H13	179.9°	179.6°
C3	C1	C4	C9	0.0°	0.8°
C1	C3	C7	C8	180.0°	179.7°
C1	C3	C7	C11	178.9°	179.7°
C1	C3	C8	C12	0.3°	0.3°
C1	C3	C8	H11	179.8°	179.8°
C3	C1	C4	H14	180.0°	179.9°
C4	C9	C12	H13	180.0°	179.3°
C4	C9	C12	C8	0.3°	0.6°
C4	C9	C12	H12	179.7°	179.4°
C3	C7	C11	C15	61.3°	85.0°
C7	C3	C8	C12	179.7°	180.0°
C3	C7	C5	H7	178.6°	180.0°
C3	C7	C11	H8	178.3°	155.0°
C3	C7	C11	H9	59.0°	35.0°
C7	C3	C8	H11	0.2°	0.1°
C11	C7	C3	C8	1.1°	0.0°
C7	C11	C15	H8	120.3°	120.0°
C7	C11	C15	H9	120.3°	120.0°
C7	C11	C15	O19	51.1°	0.0°
C7	C11	C15	O18	129.9°	180.0°
C11	C7	C5	H7	2.3°	0.0°
C7	C11	H8	H9	119.0°	120.1°
C3	C8	C12	C9	0.4°	0.0°
C3	C8	C12	H11	180.0°	179.9°
C3	C8	C12	H12	179.6°	179.9°
C9	C12	C8	H12	180.0°	180.0°
C9	C12	C8	H11	179.7°	179.9°
C12	C9	C4	H14	179.9°	179.8°
C11	C15	O19	O18	179.1°	180.0°
C15	C11	H8	H9	119.1°	120.0°
C11	C15	O18	H10	179.0°	180.0°
C8	C12	C9	H13	179.7°	180.0°
O19	C15	C11	H8	69.3°	120.0°
O19	C15	C11	H9	171.4°	120.0°
O19	C15	O18	H10	0.0°	0.0°
O18	C15	C11	H8	109.8°	60.0°
O18	C15	C11	H9	9.6°	60.0°
H2	C20	C17	H3	0.7°	0.0°
H3	C17	C14	H4	0.4°	0.0°
H11	C8	C12	H12	0.3°	0.1°
H12	C12	C9	H13	0.3°	0.0°
H13	C9	C4	H14	0.1°	0.5°

Release date:	2014-03-05
Definition date:	2014-01-27
Last modified:	2014-02-28
Release status:	REL
Processing site:	RCSB
Derived from:	4OK3