YPA

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.42Å	Aromatic
C1	C6	sing	1.39Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.39Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C4	doub	1.40Å	1.41Å	Aromatic
C3	C11	sing	1.47Å	1.47Å	Aromatic
C4	C5	sing	1.39Å	1.44Å	Aromatic
C4	N13	sing	1.38Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.43Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	H6	sing	1.08Å	1.10Å
C11	C12	doub	1.40Å	1.40Å	Aromatic
C11	C14	sing	1.39Å	1.41Å	Aromatic
C12	N13	sing	1.38Å	1.40Å	Aromatic
C12	C17	sing	1.39Å	1.43Å	Aromatic
N13	C22	sing	1.46Å	1.53Å
C14	C15	doub	1.38Å	1.43Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C15	C16	sing	1.39Å	1.43Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.38Å	1.43Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	H17	sing	1.08Å	1.10Å
C22	C23	sing	1.53Å	1.55Å
C22	H221	sing	1.09Å	1.12Å
C22	H222	sing	1.09Å	1.11Å
C23	O26	sing	1.43Å	1.44Å
C23	H231	sing	1.09Å	1.11Å
C23	H232	sing	1.09Å	1.11Å
O26	C29	sing	1.36Å	1.44Å
C29	C30	doub	1.39Å	1.42Å	Aromatic
C29	C34	sing	1.39Å	1.44Å	Aromatic
C30	C31	sing	1.38Å	1.42Å	Aromatic
C30	H30	sing	1.08Å	1.10Å
C31	C32	doub	1.38Å	1.42Å	Aromatic
C31	H31	sing	1.08Å	1.10Å
C32	C33	sing	1.38Å	1.43Å	Aromatic
C32	C39	sing	1.51Å	1.54Å
C33	C34	doub	1.38Å	1.43Å	Aromatic
C33	H33	sing	1.08Å	1.10Å
C34	H34	sing	1.08Å	1.10Å
C39	C40	sing	1.53Å	1.57Å
C39	H391	sing	1.09Å	1.12Å
C39	H392	sing	1.09Å	1.12Å
C40	C43	sing	1.51Å	1.60Å
C40	O47	sing	1.43Å	1.46Å
C40	H40	sing	1.09Å	1.12Å
C43	O44	sing	1.34Å	1.36Å
C43	O45	doub	1.21Å	1.20Å
O44	H44	sing	0.97Å	0.95Å
O47	C49	sing	1.43Å	1.43Å
C49	C50	sing	1.53Å	1.52Å
C49	H491	sing	1.09Å	1.12Å
C49	H492	sing	1.09Å	1.12Å
C50	H501	sing	1.09Å	1.12Å
C50	H502	sing	1.09Å	1.12Å
C50	H503	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.0°	120.2°
C2	C1	H1	120.0°	119.9°
C1	C2	C3	119.3°	119.8°
C1	C2	H2	120.9°	120.1°
C6	C1	H1	120.0°	119.8°
C1	C6	C5	119.9°	120.6°
C1	C6	H6	119.9°	119.7°
C3	C2	H2	119.7°	120.1°
C2	C3	C4	122.2°	120.1°
C2	C3	C11	130.5°	133.4°
C4	C3	C11	107.3°	106.5°
C3	C4	C5	118.6°	119.3°
C3	C4	N13	108.0°	108.4°
C3	C11	C12	106.6°	106.5°
C3	C11	C14	131.8°	133.5°
C5	C4	N13	133.4°	132.3°
C4	C5	C6	119.9°	120.0°
C4	C5	H5	120.5°	120.0°
C4	N13	C12	108.2°	110.3°
C4	N13	C22	131.6°	124.9°
C6	C5	H5	119.6°	120.0°
C5	C6	H6	120.1°	119.7°
C12	C11	C14	121.6°	120.0°
C11	C12	N13	109.9°	108.4°
C11	C12	C17	120.5°	119.3°
C11	C14	C15	118.5°	119.8°
C11	C14	H14	120.2°	120.1°
N13	C12	C17	129.6°	132.3°
C12	N13	C22	120.2°	124.9°
C12	C17	C16	119.1°	120.1°
C12	C17	H17	120.5°	120.0°
N13	C22	C23	121.6°	109.5°
N13	C22	H221	107.9°	109.5°
N13	C22	H222	107.9°	109.5°
C15	C14	H14	121.3°	120.1°
C14	C15	C16	120.7°	120.2°
C14	C15	H15	119.7°	119.8°
C16	C15	H15	119.6°	119.9°
C15	C16	C17	119.6°	120.6°
C15	C16	H16	120.2°	119.7°
C17	C16	H16	120.2°	119.7°
C16	C17	H17	120.4°	120.0°
C23	C22	H221	107.9°	109.4°
C23	C22	H222	107.9°	109.5°
C22	C23	O26	111.7°	109.5°
C22	C23	H231	111.4°	109.4°
C22	C23	H232	111.4°	109.5°
H221	C22	H222	102.0°	109.4°
O26	C23	H231	111.4°	109.5°
O26	C23	H232	111.4°	109.5°
C23	O26	C29	114.8°	106.8°
H231	C23	H232	99.0°	109.4°
O26	C29	C30	117.2°	120.0°
O26	C29	C34	124.9°	120.1°
C30	C29	C34	117.9°	119.9°
C29	C30	C31	121.3°	119.9°
C29	C30	H30	119.1°	120.1°
C29	C34	C33	120.8°	119.9°
C29	C34	H34	120.1°	120.0°
C31	C30	H30	119.7°	120.0°
C30	C31	C32	121.2°	120.1°
C30	C31	H31	119.4°	120.0°
C32	C31	H31	119.4°	119.9°
C31	C32	C33	118.2°	120.1°
C31	C32	C39	119.9°	119.9°
C33	C32	C39	121.9°	120.0°
C32	C33	C34	120.6°	120.1°
C32	C33	H33	119.6°	120.0°
C32	C39	C40	114.6°	109.5°
C32	C39	H391	110.3°	109.5°
C32	C39	H392	110.4°	109.5°
C34	C33	H33	119.7°	119.9°
C33	C34	H34	119.1°	120.1°
C40	C39	H391	110.3°	109.4°
C40	C39	H392	110.3°	109.4°
C39	C40	C43	111.4°	109.5°
C39	C40	O47	108.4°	109.4°
C39	C40	H40	110.1°	109.4°
H391	C39	H392	99.9°	109.4°
C43	C40	O47	113.0°	109.5°
C43	C40	H40	105.2°	109.5°
C40	C43	O44	113.7°	120.0°
C40	C43	O45	125.1°	120.0°
O47	C40	H40	108.5°	109.5°
C40	O47	C49	120.4°	106.8°
O44	C43	O45	121.1°	120.0°
C43	O44	H44	113.7°	119.9°
O47	C49	C50	109.7°	109.5°
O47	C49	H491	112.1°	109.5°
O47	C49	H492	112.1°	109.5°
C50	C49	H491	112.1°	109.4°
C50	C49	H492	112.1°	109.4°
C49	C50	H501	112.1°	109.5°
C49	C50	H502	109.7°	109.5°
C49	C50	H503	112.1°	109.5°
H491	C49	H492	98.3°	109.6°
H501	C50	H502	112.1°	109.5°
H501	C50	H503	98.3°	109.5°
H502	C50	H503	112.1°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.8°	0.1°
C1	C2	C3	C11	179.9°	179.9°
C2	C1	C6	C5	0.1°	0.1°
C2	C1	C6	H6	179.9°	179.9°
C6	C1	C2	C3	0.3°	0.0°
C6	C1	C2	H2	179.7°	180.0°
C1	C6	C5	C4	0.1°	0.1°
C1	C6	C5	H6	180.0°	179.8°
C1	C6	C5	H5	179.8°	179.9°
H1	C1	C2	C3	179.7°	180.0°
H1	C1	C2	H2	0.3°	0.1°
H1	C1	C6	C5	179.9°	179.9°
H1	C1	C6	H6	0.1°	0.1°
C2	C3	C4	C11	179.4°	179.9°
C2	C3	C4	C5	0.8°	0.1°
C2	C3	C4	N13	179.0°	179.9°
C2	C3	C11	C12	179.5°	179.8°
C2	C3	C11	C14	1.2°	0.0°
H2	C2	C3	C4	179.2°	179.9°
H2	C2	C3	C11	0.0°	0.0°
C3	C4	C5	N13	179.7°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	H5	179.7°	180.0°
C4	C3	C11	C12	0.2°	0.3°
C4	C3	C11	C14	179.5°	179.9°
C3	C4	N13	C12	0.9°	0.3°
C3	C4	N13	C22	179.4°	179.9°
C11	C3	C4	C5	179.8°	180.0°
C11	C3	C4	N13	0.4°	0.0°
C3	C11	C12	C14	179.4°	179.9°
C3	C11	C12	N13	0.7°	0.4°
C3	C11	C12	C17	180.0°	179.7°
C3	C11	C14	C15	179.5°	180.0°
C3	C11	C14	H14	0.5°	0.0°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	H6	179.9°	179.9°
C5	C4	N13	C12	179.4°	179.7°
C5	C4	N13	C22	0.4°	0.1°
N13	C4	C5	C6	179.4°	180.0°
N13	C4	C5	H5	0.6°	0.0°
C4	N13	C12	C11	1.0°	0.4°
C4	N13	C12	C22	179.8°	179.7°
C4	N13	C12	C17	179.9°	179.6°
C4	N13	C22	C23	1.0°	90.0°
C4	N13	C22	H221	126.3°	30.0°
C4	N13	C22	H222	124.2°	149.9°
H5	C5	C6	H6	0.1°	0.1°
C11	C12	N13	C17	179.1°	179.1°
C11	C12	N13	C22	179.2°	179.9°
C12	C11	C14	C15	0.3°	0.2°
C12	C11	C14	H14	179.7°	179.8°
C11	C12	C17	C16	0.7°	0.5°
C11	C12	C17	H17	179.3°	179.7°
C14	C11	C12	N13	179.9°	179.7°
C14	C11	C12	C17	0.7°	0.4°
C11	C14	C15	H14	180.0°	180.0°
C11	C14	C15	C16	0.0°	0.1°
C11	C14	C15	H15	179.9°	180.0°
N13	C12	C17	C16	179.8°	179.5°
N13	C12	C17	H17	0.3°	0.7°
C12	N13	C22	C23	179.2°	90.4°
C12	N13	C22	H221	54.0°	149.7°
C12	N13	C22	H222	55.5°	29.7°
C17	C12	N13	C22	0.1°	0.8°
C12	C17	C16	C15	0.4°	0.2°
C12	C17	C16	H17	180.0°	179.8°
C12	C17	C16	H16	179.6°	179.8°
N13	C22	C23	H221	125.3°	120.0°
N13	C22	C23	H222	125.3°	120.0°
N13	C22	H221	H222	113.5°	120.0°
N13	C22	C23	O26	178.1°	180.0°
N13	C22	C23	H231	56.6°	60.0°
N13	C22	C23	H232	52.9°	59.9°
C14	C15	C16	H15	180.0°	180.0°
C14	C15	C16	C17	0.1°	0.1°
C14	C15	C16	H16	179.9°	180.0°
H14	C14	C15	C16	180.0°	179.9°
H14	C14	C15	H15	0.1°	0.0°
C15	C16	C17	H16	180.0°	180.0°
C15	C16	C17	H17	179.6°	180.0°
H15	C15	C16	C17	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.0°
H16	C16	C17	H17	0.4°	0.1°
C23	C22	H221	H222	113.5°	120.0°
C22	C23	O26	H231	125.3°	120.0°
C22	C23	O26	H232	125.3°	120.1°
C22	C23	H231	H232	117.3°	120.0°
C22	C23	O26	C29	105.5°	180.0°
H221	C22	C23	O26	52.9°	60.0°
H221	C22	C23	H231	178.1°	180.0°
H221	C22	C23	H232	72.4°	60.1°
H222	C22	C23	O26	56.6°	59.9°
H222	C22	C23	H231	68.7°	60.1°
H222	C22	C23	H232	178.1°	180.0°
O26	C23	H231	H232	117.3°	120.0°
C23	O26	C29	C30	159.9°	180.0°
C23	O26	C29	C34	20.4°	0.1°
H231	C23	O26	C29	129.2°	60.0°
H232	C23	O26	C29	19.8°	59.9°
O26	C29	C30	C34	179.7°	180.0°
O26	C29	C30	C31	179.8°	179.9°
O26	C29	C30	H30	0.1°	0.0°
O26	C29	C34	C33	179.9°	179.7°
O26	C29	C34	H34	0.1°	0.1°
C29	C30	C31	H30	180.0°	180.0°
C29	C30	C31	C32	0.1°	0.0°
C29	C30	C31	H31	180.0°	180.0°
C30	C29	C34	C33	0.2°	0.3°
C30	C29	C34	H34	179.8°	180.0°
C34	C29	C30	C31	0.1°	0.0°
C34	C29	C30	H30	179.9°	180.0°
C29	C34	C33	C32	0.1°	0.5°
C29	C34	C33	H34	180.0°	179.8°
C29	C34	C33	H33	179.9°	180.0°
C30	C31	C32	H31	180.0°	180.0°
C30	C31	C32	C33	0.1°	0.3°
C30	C31	C32	C39	179.7°	179.9°
H30	C30	C31	C32	180.0°	180.0°
H30	C30	C31	H31	0.0°	0.0°
C31	C32	C33	C39	179.8°	179.8°
C31	C32	C33	C34	0.0°	0.5°
C31	C32	C33	H33	180.0°	179.9°
C31	C32	C39	C40	86.0°	90.0°
C31	C32	C39	H391	39.3°	30.0°
C31	C32	C39	H392	148.7°	150.0°
H31	C31	C32	C33	179.9°	179.7°
H31	C31	C32	C39	0.2°	0.0°
C32	C33	C34	H33	180.0°	179.5°
C32	C33	C34	H34	179.9°	179.7°
C33	C32	C39	C40	93.8°	90.2°
C33	C32	C39	H391	140.9°	149.8°
C33	C32	C39	H392	31.5°	29.8°
C39	C32	C33	C34	179.8°	179.7°
C39	C32	C33	H33	0.2°	0.2°
C32	C39	C40	H391	125.3°	120.1°
C32	C39	C40	H392	125.3°	120.0°
C32	C39	H391	H392	116.2°	120.0°
C32	C39	C40	C43	167.9°	180.0°
C32	C39	C40	O47	67.1°	60.0°
C32	C39	C40	H40	51.5°	60.0°
H33	C33	C34	H34	0.1°	0.2°
C40	C39	H391	H392	116.1°	119.9°
C39	C40	C43	O47	122.4°	119.9°
C39	C40	C43	H40	119.4°	119.9°
C39	C40	O47	H40	119.6°	119.9°
C39	C40	C43	O44	104.7°	60.0°
C39	C40	C43	O45	76.2°	120.0°
C39	C40	O47	C49	179.4°	150.0°
H391	C39	C40	C43	66.8°	59.9°
H391	C39	C40	O47	58.2°	60.0°
H391	C39	C40	H40	176.8°	180.0°
H392	C39	C40	C43	42.6°	60.0°
H392	C39	C40	O47	167.6°	179.9°
H392	C39	C40	H40	73.8°	60.1°
C43	C40	O47	H40	116.3°	120.1°
C40	C43	O44	O45	179.2°	180.0°
C40	C43	O44	H44	180.0°	179.9°
C43	C40	O47	C49	56.5°	90.0°
O47	C40	C43	O44	17.7°	180.0°
O47	C40	C43	O45	161.4°	0.0°
C40	O47	C49	C50	124.0°	180.0°
C40	O47	C49	H491	110.7°	60.1°
C40	O47	C49	H492	1.2°	60.1°
H40	C40	C43	O44	136.0°	59.9°
H40	C40	C43	O45	43.2°	120.1°
H40	C40	O47	C49	59.8°	30.1°
O45	C43	O44	H44	0.8°	0.1°
O47	C49	C50	H491	125.3°	120.0°
O47	C49	C50	H492	125.3°	120.0°
O47	C49	H491	H492	118.0°	120.1°
O47	C49	C50	H501	54.7°	180.0°
O47	C49	C50	H502	180.0°	60.0°
O47	C49	C50	H503	54.7°	60.0°
C50	C49	H491	H492	118.0°	120.0°
C49	C50	H501	H502	124.0°	120.1°
C49	C50	H501	H503	118.0°	120.0°
C49	C50	H502	H503	125.2°	120.0°
H491	C49	C50	H501	180.0°	60.0°
H491	C49	C50	H502	54.7°	60.0°
H491	C49	C50	H503	70.6°	180.0°
H492	C49	C50	H501	70.6°	60.0°
H492	C49	C50	H502	54.7°	179.9°
H492	C49	C50	H503	180.0°	60.0°
H501	C50	H502	H503	109.5°	120.0°

Definition date:	2001-12-27
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1KNU