YEX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.40Å	1.41Å	Aromatic
C1	C5	doub	1.35Å	1.36Å	Aromatic
C7	C8	sing	1.36Å	1.38Å	Aromatic
C7	C6	doub	1.40Å	1.38Å	Aromatic
C8	C9	doub	1.40Å	1.39Å	Aromatic
C2	C3	doub	1.36Å	1.38Å	Aromatic
C19	C6	sing	1.40Å	1.38Å	Aromatic
C19	C18	doub	1.38Å	1.39Å	Aromatic
C5	N4	sing	1.36Å	1.36Å	Aromatic
C6	C3	sing	1.48Å	1.47Å	Aromatic
C9	C18	sing	1.41Å	1.39Å	Aromatic
C9	C10	sing	1.47Å	1.40Å
C18	N17	sing	1.39Å	1.34Å
C3	N4	sing	1.37Å	1.37Å	Aromatic
C11	C10	doub	1.35Å	1.38Å
C11	C12	sing	1.46Å	1.38Å
C10	C20	sing	1.51Å	1.49Å
C12	N13	doub	1.31Å	1.35Å
C12	N17	sing	1.38Å	1.34Å
C15	N14	sing	1.35Å	1.36Å
C15	N17	sing	1.35Å	1.41Å
C15	O16	doub	1.22Å	1.22Å
N13	N14	sing	1.40Å	1.43Å
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
N4	H4	sing	0.97Å	1.00Å
C11	H11	sing	1.08Å	1.08Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å
C20	H203	sing	1.09Å	1.10Å
N14	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C5	107.5°	107.7°
C1	C2	C3	108.1°	107.3°
C2	C1	H1	126.3°	126.2°
C1	C2	H2	125.9°	126.4°
C1	C5	N4	107.3°	108.5°
C5	C1	H1	126.2°	126.1°
C1	C5	H5	126.4°	125.7°
C8	C7	C6	121.2°	120.4°
C7	C8	C9	121.4°	120.0°
C8	C7	H7	119.4°	119.8°
C7	C8	H8	119.3°	120.0°
C7	C6	C19	117.6°	120.2°
C7	C6	C3	121.1°	119.9°
C6	C7	H7	119.4°	119.9°
C8	C9	C18	117.5°	120.0°
C8	C9	C10	120.9°	120.3°
C9	C8	H8	119.3°	120.0°
C2	C3	C6	129.6°	126.1°
C2	C3	N4	106.1°	107.9°
C3	C2	H2	126.0°	126.3°
C6	C19	C18	121.8°	119.7°
C19	C6	C3	121.3°	119.9°
C6	C19	H19	119.1°	120.1°
C19	C18	C9	120.4°	119.7°
C19	C18	N17	121.4°	120.1°
C18	C19	H19	119.1°	120.2°
C5	N4	C3	111.0°	108.6°
N4	C5	H5	126.4°	125.8°
C5	N4	H4	124.5°	125.7°
C6	C3	N4	124.3°	126.0°
C18	C9	C10	121.6°	119.7°
C9	C18	N17	118.2°	120.2°
C9	C10	C11	118.7°	119.4°
C9	C10	C20	123.7°	120.3°
C18	N17	C12	120.5°	120.5°
C18	N17	C15	130.6°	131.3°
C3	N4	H4	124.5°	125.7°
C10	C11	C12	117.4°	119.9°
C11	C10	C20	117.6°	120.3°
C10	C11	H11	121.3°	120.1°
C11	C12	N13	124.8°	131.4°
C11	C12	N17	123.6°	120.3°
C12	C11	H11	121.3°	120.1°
C10	C20	H201	109.5°	109.5°
C10	C20	H202	109.4°	109.5°
C10	C20	H203	109.5°	109.5°
N13	C12	N17	111.6°	108.3°
C12	N13	N14	103.9°	108.0°
C12	N17	C15	108.9°	108.2°
N14	C15	N17	104.8°	107.9°
N14	C15	O16	128.6°	126.1°
C15	N14	N13	110.7°	107.6°
C15	N14	H14	124.6°	126.3°
N17	C15	O16	126.6°	126.1°
N13	N14	H14	124.6°	126.2°
H201	C20	H202	109.5°	109.5°
H201	C20	H203	109.4°	109.5°
H202	C20	H203	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C5	H1	180.0°	179.7°
C1	C2	C3	H2	180.0°	180.0°
C2	C1	C5	N4	0.1°	0.0°
C1	C2	C3	C6	177.6°	180.0°
C1	C2	C3	N4	0.2°	0.0°
C2	C1	C5	H5	179.9°	180.0°
C5	C1	C2	C3	0.2°	0.0°
C1	C5	N4	H5	180.0°	180.0°
C1	C5	N4	C3	0.0°	0.0°
C5	C1	C2	H2	179.8°	180.0°
C1	C5	N4	H4	179.9°	179.9°
C8	C7	C6	H7	180.0°	179.6°
C7	C8	C9	H8	180.0°	179.9°
C8	C7	C6	C19	0.7°	0.1°
C8	C7	C6	C3	179.3°	180.0°
C7	C8	C9	C18	0.0°	0.1°
C7	C8	C9	C10	180.0°	180.0°
C6	C7	C8	C9	0.7°	0.1°
C7	C6	C3	C2	8.3°	0.0°
C7	C6	C19	C3	178.5°	180.0°
C7	C6	C19	C18	0.2°	0.1°
C7	C6	C3	N4	174.2°	180.0°
C6	C7	C8	H8	179.3°	180.0°
C7	C6	C19	H19	179.8°	180.0°
C8	C9	C18	C19	0.5°	0.1°
C8	C9	C18	C10	179.9°	180.0°
C8	C9	C18	N17	179.2°	180.0°
C8	C9	C10	C11	178.6°	180.0°
C8	C9	C10	C20	2.2°	0.0°
C9	C8	C7	H7	179.3°	179.7°
C2	C3	C6	C19	170.2°	180.0°
C2	C3	N4	C5	0.2°	0.0°
C2	C3	C6	N4	177.4°	180.0°
C3	C2	C1	H1	179.8°	179.7°
C2	C3	N4	H4	179.8°	179.9°
C6	C19	C18	H19	180.0°	179.9°
C6	C19	C18	C9	0.4°	0.1°
C6	C19	C18	N17	179.1°	180.0°
C19	C6	C3	N4	7.3°	0.0°
C19	C6	C7	H7	179.2°	179.7°
C18	C19	C6	C3	178.8°	180.0°
C19	C18	C9	N17	178.7°	179.9°
C19	C18	C9	C10	179.5°	180.0°
C19	C18	N17	C12	177.3°	180.0°
C19	C18	N17	C15	0.8°	0.0°
C5	N4	C3	C6	177.8°	180.0°
C5	N4	C3	H4	180.0°	179.9°
N4	C5	C1	H1	179.9°	179.7°
C6	C3	C2	H2	2.5°	0.0°
C3	C6	C7	H7	0.7°	0.4°
C3	C6	C19	H19	1.3°	0.1°
C6	C3	N4	H4	2.2°	0.1°
C18	C9	C10	C11	1.3°	0.0°
C18	C9	C10	C20	177.9°	180.0°
C9	C18	N17	C12	1.4°	0.0°
C9	C18	N17	C15	178.0°	179.9°
C18	C9	C8	H8	180.0°	180.0°
C9	C18	C19	H19	179.6°	180.0°
C10	C9	C18	N17	0.7°	0.0°
C9	C10	C11	C20	179.2°	180.0°
C9	C10	C11	C12	0.2°	0.0°
C10	C9	C8	H8	0.0°	0.1°
C9	C10	C11	H11	179.8°	180.0°
C9	C10	C20	H201	180.0°	90.0°
C9	C10	C20	H202	60.0°	150.0°
C9	C10	C20	H203	60.0°	30.0°
C18	N17	C12	C11	3.1°	0.0°
C18	N17	C12	N13	177.2°	180.0°
C18	N17	C12	C15	177.2°	180.0°
C18	N17	C15	N14	175.8°	180.0°
C18	N17	C15	O16	3.3°	0.0°
N17	C18	C19	H19	0.9°	0.1°
N4	C3	C2	H2	179.7°	180.0°
C3	N4	C5	H5	180.0°	180.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	N13	177.9°	180.0°
C10	C11	C12	N17	2.4°	0.0°
C11	C10	C20	H201	0.8°	90.0°
C11	C10	C20	H202	119.2°	30.0°
C11	C10	C20	H203	120.8°	150.0°
C12	C11	C10	C20	179.5°	180.0°
C11	C12	N13	N17	179.7°	179.9°
C11	C12	N17	C15	179.7°	180.0°
C11	C12	N13	N14	179.4°	179.9°
C20	C10	C11	H11	0.5°	0.0°
C10	C20	H201	H202	120.0°	120.0°
C10	C20	H201	H203	120.0°	120.0°
C10	C20	H202	H203	120.0°	120.0°
C12	N13	N14	C15	1.5°	0.1°
N13	C12	N17	C15	0.0°	0.1°
N13	C12	C11	H11	2.1°	0.1°
C12	N13	N14	H14	178.4°	179.9°
C12	N17	C15	N14	1.0°	0.0°
C12	N17	C15	O16	179.8°	179.9°
N17	C12	N13	N14	0.9°	0.1°
N17	C12	C11	H11	177.6°	180.0°
N14	C15	N17	O16	179.2°	179.9°
C15	N14	N13	H14	180.0°	180.0°
N17	C15	N14	N13	1.5°	0.0°
N17	C15	N14	H14	178.4°	180.0°
O16	C15	N14	N13	179.3°	180.0°
O16	C15	N14	H14	0.7°	0.0°
H1	C1	C2	H2	0.3°	0.3°
H1	C1	C5	H5	0.1°	0.3°
H5	C5	N4	H4	0.0°	0.1°
H7	C7	C8	H8	0.7°	0.4°
H201	C20	H202	H203	120.0°	120.0°

Definition date:	2011-03-31
Last modified:	2012-03-09
Release status:	REL
Processing site:	EBI
Derived from:	2YEX