497

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C47	C45	sing	1.53Å	1.52Å
C47	H471	sing	1.09Å	1.11Å
C47	H472	sing	1.09Å	1.12Å
C47	H473	sing	1.09Å	1.11Å
C45	C39	sing	1.53Å	1.52Å
C45	H451	sing	1.09Å	1.12Å
C45	H452	sing	1.09Å	1.12Å
C39	C38	sing	1.53Å	1.54Å
C39	C27	sing	1.51Å	1.51Å
C39	H39	sing	1.09Å	1.11Å
C38	N37	sing	1.47Å	1.47Å
C38	H381	sing	1.09Å	1.11Å
C38	H382	sing	1.09Å	1.12Å
N37	C36	sing	1.46Å	1.47Å
N37	H37	sing	1.01Å	1.02Å
C36	C26	sing	1.51Å	1.52Å
C36	H361	sing	1.09Å	1.11Å
C36	H362	sing	1.09Å	1.12Å
C26	C27	doub	1.38Å	1.43Å	Aromatic
C26	C25	sing	1.39Å	1.41Å	Aromatic
C27	C28	sing	1.38Å	1.41Å	Aromatic
C28	C22	doub	1.39Å	1.41Å	Aromatic
C28	H28	sing	1.08Å	1.10Å
C22	N21	sing	1.40Å	1.37Å
C22	C24	sing	1.39Å	1.40Å	Aromatic
N21	C20	sing	1.35Å	1.34Å
N21	H21	sing	0.97Å	1.02Å
C20	O23	doub	1.22Å	1.21Å
C20	C11	sing	1.48Å	1.50Å
C11	C12	doub	1.41Å	1.42Å	Aromatic
C11	C10	sing	1.39Å	1.42Å	Aromatic
C12	C13	sing	1.36Å	1.41Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C4	doub	1.41Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C4	C5	sing	1.40Å	1.41Å	Aromatic
C4	C3	sing	1.42Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C6	C1	sing	1.40Å	1.41Å	Aromatic
C6	C17	sing	1.48Å	1.48Å
C1	C2	doub	1.36Å	1.41Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	sing	1.41Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	C10	doub	1.40Å	1.43Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C17	N18	sing	1.38Å	1.32Å
C17	N19	doub	1.30Å	1.31Å
N18	H181	sing	0.97Å	1.02Å
N18	H182	sing	0.97Å	1.02Å
N19	H19	sing	0.97Å	1.02Å
C24	C25	doub	1.38Å	1.39Å	Aromatic
C24	H24	sing	1.08Å	1.10Å
C25	H25	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C45	C47	H471	110.2°	109.4°
C45	C47	H472	111.9°	109.5°
C45	C47	H473	111.9°	109.5°
C47	C45	C39	110.2°	109.5°
C47	C45	H451	112.0°	109.5°
C47	C45	H452	112.0°	109.5°
H471	C47	H472	111.9°	109.5°
H471	C47	H473	112.0°	109.5°
H472	C47	H473	98.5°	109.5°
C39	C45	H451	111.9°	109.4°
C39	C45	H452	111.9°	109.5°
C45	C39	C38	120.2°	109.5°
C45	C39	C27	120.8°	109.5°
C45	C39	H39	88.1°	109.4°
H451	C45	H452	98.5°	109.4°
C38	C39	C27	113.3°	109.5°
C38	C39	H39	103.8°	109.5°
C39	C38	N37	108.0°	108.8°
C39	C38	H381	112.8°	109.6°
C39	C38	H382	112.8°	109.5°
C27	C39	H39	102.6°	109.5°
C39	C27	C26	116.9°	120.9°
C39	C27	C28	123.8°	119.0°
N37	C38	H381	112.7°	109.6°
N37	C38	H382	112.7°	109.6°
C38	N37	C36	118.1°	106.6°
C38	N37	H37	109.1°	106.7°
H381	C38	H382	97.7°	109.7°
C36	N37	H37	109.1°	106.7°
N37	C36	C26	114.9°	110.8°
N37	C36	H361	110.3°	109.2°
N37	C36	H362	110.2°	109.3°
C26	C36	H361	110.2°	109.2°
C26	C36	H362	110.2°	109.2°
C36	C26	C27	121.4°	121.4°
C36	C26	C25	118.6°	118.7°
H361	C36	H362	100.0°	109.1°
C27	C26	C25	120.0°	119.8°
C26	C27	C28	119.3°	120.1°
C26	C25	C24	118.4°	120.4°
C26	C25	H25	121.3°	119.8°
C27	C28	C22	119.4°	120.2°
C27	C28	H28	120.2°	119.9°
C22	C28	H28	120.4°	119.9°
C28	C22	N21	124.5°	120.2°
C28	C22	C24	119.1°	119.7°
N21	C22	C24	116.4°	120.1°
C22	N21	C20	123.5°	120.0°
C22	N21	H21	119.5°	120.0°
C22	C24	C25	122.2°	119.8°
C22	C24	H24	119.2°	120.1°
C20	N21	H21	117.0°	120.0°
N21	C20	O23	118.2°	120.0°
N21	C20	C11	119.3°	120.0°
O23	C20	C11	122.5°	120.0°
C20	C11	C12	117.9°	119.7°
C20	C11	C10	123.9°	119.7°
C12	C11	C10	118.2°	120.5°
C11	C12	C13	121.5°	120.8°
C11	C12	H12	119.8°	119.6°
C11	C10	C3	120.7°	119.5°
C11	C10	H10	119.6°	120.2°
C13	C12	H12	118.7°	119.6°
C12	C13	C4	120.3°	120.0°
C12	C13	H13	119.6°	120.0°
C4	C13	H13	120.2°	120.0°
C13	C4	C5	120.9°	120.9°
C13	C4	C3	119.3°	119.7°
C5	C4	C3	119.3°	119.4°
C4	C5	C6	121.6°	119.5°
C4	C5	H5	119.1°	120.3°
C4	C3	C2	118.8°	119.6°
C4	C3	C10	120.0°	119.4°
C6	C5	H5	119.3°	120.2°
C5	C6	C1	118.7°	120.5°
C5	C6	C17	120.0°	119.8°
C1	C6	C17	121.3°	119.7°
C6	C1	C2	119.8°	120.8°
C6	C1	H1	120.4°	119.6°
C6	C17	N18	121.1°	120.1°
C6	C17	N19	122.3°	120.0°
C2	C1	H1	119.8°	119.6°
C1	C2	C3	121.4°	120.0°
C1	C2	H2	119.0°	120.0°
C3	C2	H2	119.6°	120.0°
C2	C3	C10	121.1°	120.9°
C3	C10	H10	119.7°	120.3°
N18	C17	N19	116.6°	120.0°
C17	N18	H181	121.1°	120.1°
C17	N18	H182	108.0°	120.0°
C17	N19	H19	120.0°	120.0°
H181	N18	H182	108.1°	119.9°
C25	C24	H24	118.6°	120.1°
C24	C25	H25	120.3°	119.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C45	C47	H471	H472	125.2°	120.0°
C45	C47	H471	H473	125.3°	120.0°
C45	C47	H472	H473	117.8°	120.0°
C47	C45	C39	H451	125.3°	120.0°
C47	C45	C39	H452	125.3°	120.1°
C47	C45	H451	H452	117.9°	120.1°
C47	C45	C39	C38	53.4°	60.0°
C47	C45	C39	C27	155.1°	180.0°
C47	C45	C39	H39	51.6°	60.0°
H471	C47	H472	H473	117.9°	120.0°
H471	C47	C45	C39	180.0°	180.0°
H471	C47	C45	H451	54.8°	60.0°
H471	C47	C45	H452	54.8°	60.0°
H472	C47	C45	C39	54.7°	60.0°
H472	C47	C45	H451	70.5°	60.0°
H472	C47	C45	H452	180.0°	180.0°
H473	C47	C45	C39	54.7°	60.1°
H473	C47	C45	H451	179.9°	180.0°
H473	C47	C45	H452	70.6°	60.0°
C39	C45	H451	H452	117.8°	119.9°
C45	C39	C38	C27	153.6°	120.0°
C45	C39	C38	H39	96.0°	120.0°
C45	C39	C27	H39	95.4°	119.9°
C45	C39	C38	N37	150.8°	171.9°
C45	C39	C38	H381	25.5°	68.3°
C45	C39	C38	H382	83.9°	52.1°
C45	C39	C27	C26	168.3°	135.4°
C45	C39	C27	C28	10.3°	44.6°
H451	C45	C39	C38	71.9°	60.1°
H451	C45	C39	C27	79.7°	60.0°
H451	C45	C39	H39	176.8°	179.9°
H452	C45	C39	C38	178.7°	180.0°
H452	C45	C39	C27	29.8°	59.9°
H452	C45	C39	H39	73.7°	60.0°
C38	C39	C27	H39	111.3°	120.0°
C39	C38	N37	H381	125.3°	119.8°
C39	C38	N37	H382	125.3°	119.7°
C39	C38	H381	H382	118.7°	120.3°
C39	C38	N37	C36	54.0°	74.6°
C39	C38	N37	H37	179.2°	171.6°
C38	C39	C27	C26	38.4°	15.4°
C38	C39	C27	C28	143.1°	164.7°
C27	C39	C38	N37	55.6°	51.9°
C27	C39	C38	H381	179.1°	171.7°
C27	C39	C38	H382	69.6°	67.9°
C39	C27	C26	C36	15.9°	0.1°
C39	C27	C26	C28	178.6°	180.0°
C39	C27	C26	C25	164.4°	179.9°
C39	C27	C28	C22	167.8°	180.0°
C39	C27	C28	H28	12.3°	0.0°
H39	C39	C38	N37	54.9°	68.1°
H39	C39	C38	H381	70.4°	51.7°
H39	C39	C38	H382	179.9°	172.1°
H39	C39	C27	C26	72.9°	104.6°
H39	C39	C27	C28	105.6°	75.3°
N37	C38	H381	H382	118.6°	120.4°
C38	N37	C36	H37	125.2°	113.8°
C38	N37	C36	C26	32.5°	56.4°
C38	N37	C36	H361	157.8°	176.7°
C38	N37	C36	H362	92.7°	64.0°
H381	C38	N37	C36	179.2°	165.6°
H381	C38	N37	H37	55.5°	51.9°
H382	C38	N37	C36	71.3°	45.2°
H382	C38	N37	H37	53.9°	68.6°
N37	C36	C26	H361	125.3°	120.4°
N37	C36	C26	H362	125.2°	120.4°
N37	C36	H361	H362	116.0°	119.4°
N37	C36	C26	C27	11.8°	20.7°
N37	C36	C26	C25	168.5°	159.4°
H37	N37	C36	C26	157.7°	170.2°
H37	N37	C36	H361	77.0°	69.5°
H37	N37	C36	H362	32.5°	49.8°
C26	C36	H361	H362	116.0°	119.3°
C36	C26	C27	C25	179.7°	180.0°
C36	C26	C27	C28	165.5°	180.0°
C36	C26	C25	C24	173.4°	179.9°
C36	C26	C25	H25	6.5°	0.1°
H361	C36	C26	C27	137.1°	141.0°
H361	C36	C26	C25	43.2°	39.0°
H362	C36	C26	C27	113.5°	99.8°
H362	C36	C26	C25	66.2°	80.2°
C26	C27	C28	C22	10.7°	0.0°
C26	C27	C28	H28	169.2°	180.0°
C27	C26	C25	C24	6.3°	0.0°
C27	C26	C25	H25	173.7°	179.9°
C25	C26	C27	C28	14.2°	0.0°
C26	C25	C24	C22	5.1°	0.0°
C26	C25	C24	H25	180.0°	180.0°
C26	C25	C24	H24	175.0°	180.0°
C27	C28	C22	H28	179.9°	180.0°
C27	C28	C22	N21	178.7°	180.0°
C27	C28	C22	C24	0.4°	0.1°
C28	C22	N21	C24	179.1°	180.0°
C28	C22	N21	C20	62.6°	146.7°
C28	C22	N21	H21	117.4°	33.2°
C28	C22	C24	C25	8.5°	0.0°
C28	C22	C24	H24	171.5°	180.0°
H28	C28	C22	N21	1.2°	0.0°
H28	C28	C22	C24	179.7°	180.0°
C22	N21	C20	H21	180.0°	179.9°
C22	N21	C20	O23	24.3°	5.5°
C22	N21	C20	C11	154.9°	174.6°
N21	C22	C24	C25	170.7°	180.0°
N21	C22	C24	H24	9.3°	0.0°
C24	C22	N21	C20	118.3°	33.3°
C24	C22	N21	H21	61.8°	146.8°
C22	C24	C25	H24	180.0°	180.0°
C22	C24	C25	H25	174.9°	180.0°
N21	C20	O23	C11	179.2°	179.9°
N21	C20	C11	C12	159.4°	0.1°
N21	C20	C11	C10	20.7°	179.7°
H21	N21	C20	O23	155.6°	174.4°
H21	N21	C20	C11	25.1°	5.4°
O23	C20	C11	C12	19.9°	180.0°
O23	C20	C11	C10	160.1°	0.4°
C20	C11	C12	C10	179.9°	179.5°
C20	C11	C12	C13	177.8°	180.0°
C20	C11	C12	H12	2.2°	0.1°
C20	C11	C10	C3	179.4°	179.8°
C20	C11	C10	H10	0.6°	0.1°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C4	1.8°	0.1°
C11	C12	C13	H13	178.1°	180.0°
C12	C11	C10	C3	0.5°	0.7°
C12	C11	C10	H10	179.5°	179.7°
C10	C11	C12	C13	2.1°	0.4°
C10	C11	C12	H12	177.9°	179.7°
C11	C10	C3	C4	1.3°	0.6°
C11	C10	C3	C2	174.9°	179.6°
C11	C10	C3	H10	180.0°	179.7°
C12	C13	C4	H13	180.0°	179.9°
C12	C13	C4	C5	172.2°	180.0°
C12	C13	C4	C3	0.1°	0.0°
H12	C12	C13	C4	178.1°	180.0°
H12	C12	C13	H13	1.9°	0.0°
C13	C4	C5	C3	172.1°	180.0°
C13	C4	C5	C6	178.1°	180.0°
C13	C4	C5	H5	1.9°	0.0°
C13	C4	C3	C2	174.8°	180.0°
C13	C4	C3	C10	1.6°	0.3°
H13	C13	C4	C5	7.8°	0.1°
H13	C13	C4	C3	180.0°	180.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C1	7.0°	0.1°
C4	C5	C6	C17	170.6°	180.0°
C5	C4	C3	C2	2.5°	0.0°
C5	C4	C3	C10	173.9°	179.8°
C3	C4	C5	C6	5.9°	0.1°
C3	C4	C5	H5	174.1°	180.0°
C4	C3	C2	C1	0.3°	0.0°
C4	C3	C2	C10	176.3°	179.8°
C4	C3	C2	H2	179.7°	180.0°
C4	C3	C10	H10	178.7°	179.8°
C5	C6	C1	C17	177.6°	179.8°
C5	C6	C1	C2	4.7°	0.1°
C5	C6	C1	H1	175.3°	180.0°
C5	C6	C17	N18	29.3°	180.0°
C5	C6	C17	N19	149.9°	0.1°
H5	C5	C6	C1	173.0°	179.9°
H5	C5	C6	C17	9.4°	0.1°
C6	C1	C2	H1	180.0°	179.9°
C6	C1	C2	C3	1.5°	0.0°
C6	C1	C2	H2	178.5°	180.0°
C1	C6	C17	N18	153.1°	0.2°
C1	C6	C17	N19	27.6°	179.9°
C17	C6	C1	C2	172.9°	179.9°
C17	C6	C1	H1	7.1°	0.2°
C6	C17	N18	N19	179.3°	179.9°
C6	C17	N18	H181	180.0°	179.9°
C6	C17	N18	H182	54.7°	0.1°
C6	C17	N19	H19	161.0°	180.0°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C10	176.0°	179.7°
H1	C1	C2	C3	178.5°	179.9°
H1	C1	C2	H2	1.5°	0.1°
C2	C3	C10	H10	5.1°	0.0°
H2	C2	C3	C10	4.0°	0.3°
C17	N18	H181	H182	125.2°	179.9°
N18	C17	N19	H19	19.7°	0.1°
N19	C17	N18	H181	0.8°	0.0°
N19	C17	N18	H182	126.0°	180.0°
H24	C24	C25	H25	5.1°	0.0°

Definition date:	2003-04-09
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB
Derived from:	1OWD