0Y8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.21Å
C17	N	sing	1.48Å	1.48Å
C17	C13	sing	1.55Å	1.52Å
N	CA	sing	1.48Å	1.50Å
C	CA	sing	1.51Å	1.52Å
CA	C14	sing	1.54Å	1.52Å
C13	C14	sing	1.55Å	1.51Å
C13	O12	sing	1.43Å	1.42Å
O12	C4	sing	1.35Å	1.37Å
C4	N2	doub	1.32Å	1.39Å	Aromatic
C4	C6	sing	1.41Å	1.39Å	Aromatic
N2	C1	sing	1.33Å	1.39Å	Aromatic
C8	C6	doub	1.40Å	1.39Å	Aromatic
C8	C7	sing	1.36Å	1.39Å	Aromatic
C6	C5	sing	1.42Å	1.39Å	Aromatic
BR1	C7	sing	1.89Å	1.88Å
C1	C3	doub	1.36Å	1.39Å	Aromatic
C7	C9	doub	1.39Å	1.39Å	Aromatic
C5	C3	sing	1.41Å	1.39Å	Aromatic
C5	C10	doub	1.40Å	1.39Å	Aromatic
C9	C10	sing	1.36Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C3	H13	sing	1.08Å	1.08Å
C8	H3	sing	1.08Å	1.08Å
C9	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C13	H6	sing	1.09Å	1.10Å
C14	H7	sing	1.09Å	1.10Å
C14	H8	sing	1.09Å	1.10Å
CA	HA	sing	1.09Å	1.10Å
C17	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
C	OXT	sing	1.34Å	34.75Å
OXT	HXT	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	CA	119.6°	120.0°
O	C	OXT	87.3°	120.0°
N	C17	C13	103.7°	103.2°
C17	N	CA	106.4°	105.8°
N	C17	H10	110.9°	110.6°
N	C17	H11	110.9°	110.7°
C17	N	H	110.2°	111.0°
C17	C13	C14	103.6°	102.9°
C17	C13	O12	104.9°	110.7°
C17	C13	H6	111.3°	110.9°
C13	C17	H10	110.9°	110.7°
C13	C17	H11	110.9°	110.7°
N	CA	C	107.3°	110.1°
N	CA	C14	107.8°	107.1°
N	CA	HA	108.3°	109.9°
CA	N	H	110.3°	111.0°
C	CA	C14	117.1°	109.9°
C	CA	HA	108.1°	109.8°
CA	C	OXT	104.5°	120.0°
CA	C14	C13	99.7°	105.1°
CA	C14	H7	111.8°	110.3°
CA	C14	H8	111.8°	110.4°
C14	CA	HA	108.0°	109.9°
C14	C13	O12	112.3°	110.7°
C14	C13	H6	111.4°	110.7°
C13	C14	H7	111.8°	110.3°
C13	C14	H8	111.9°	110.3°
C13	O12	C4	127.8°	117.0°
O12	C13	H6	112.8°	110.6°
O12	C4	N2	120.4°	120.2°
O12	C4	C6	119.8°	120.1°
N2	C4	C6	119.8°	119.7°
C4	N2	C1	120.6°	122.7°
C4	C6	C8	121.1°	122.0°
C4	C6	C5	119.5°	118.5°
N2	C1	C3	119.8°	122.0°
N2	C1	H1	120.1°	119.0°
C6	C8	C7	120.0°	119.5°
C8	C6	C5	119.4°	119.4°
C6	C8	H3	120.0°	120.2°
C8	C7	BR1	120.0°	119.4°
C8	C7	C9	120.7°	121.1°
C7	C8	H3	120.0°	120.3°
C6	C5	C3	120.5°	118.3°
C6	C5	C10	120.3°	119.5°
BR1	C7	C9	119.4°	119.5°
C1	C3	C5	119.8°	118.8°
C3	C1	H1	120.1°	119.0°
C1	C3	H13	120.1°	120.6°
C7	C9	C10	119.5°	120.9°
C7	C9	H4	120.3°	119.5°
C3	C5	C10	119.2°	122.2°
C5	C3	H13	120.1°	120.6°
C5	C10	C9	120.2°	119.5°
C5	C10	H5	119.9°	120.2°
C10	C9	H4	120.3°	119.6°
C9	C10	H5	119.9°	120.2°
H7	C14	H8	109.5°	110.3°
H10	C17	H11	109.4°	110.7°
C	OXT	HXT	90.0°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	CA	N	46.3°	17.7°
O	C	CA	OXT	95.2°	179.9°
O	C	CA	C14	74.9°	100.0°
O	C	CA	HA	162.9°	138.9°
O	C	OXT	HXT	90.0°	0.1°
N	C17	C13	H10	119.1°	118.4°
N	C17	C13	H11	119.1°	118.5°
C17	N	CA	H	119.5°	120.5°
C17	N	CA	C	132.9°	144.8°
C17	N	CA	C14	5.9°	25.3°
N	C17	C13	C14	40.2°	37.4°
N	C17	C13	O12	77.8°	155.8°
N	C17	C13	H6	160.0°	81.0°
C17	N	CA	HA	110.7°	94.1°
N	C17	H10	H11	122.7°	123.0°
C13	C17	N	CA	20.6°	39.2°
C17	C13	C14	CA	42.2°	22.0°
C17	C13	C14	O12	112.7°	118.3°
C17	C13	C14	H6	119.7°	118.6°
C17	C13	O12	H6	121.3°	123.3°
C17	C13	O12	C4	159.5°	96.5°
C17	C13	C14	H7	76.1°	96.9°
C17	C13	C14	H8	160.6°	141.0°
C13	C17	H10	H11	122.7°	123.2°
C13	C17	N	H	140.1°	81.3°
N	CA	C	C14	121.2°	117.7°
N	CA	C	HA	116.6°	121.2°
N	CA	C14	HA	116.8°	119.4°
N	CA	C14	C13	29.8°	1.2°
N	CA	C14	H7	88.5°	120.1°
N	CA	C14	H8	148.2°	117.8°
CA	N	C17	H10	139.7°	157.7°
CA	N	C17	H11	98.5°	79.3°
N	CA	C	OXT	141.5°	162.4°
C	CA	C14	HA	122.2°	121.0°
C	CA	C14	C13	150.8°	120.8°
C	CA	C14	H7	32.4°	120.3°
C	CA	C14	H8	90.8°	1.8°
C	CA	N	H	13.4°	24.3°
CA	C	OXT	HXT	90.0°	180.0°
CA	C14	C13	H7	118.4°	118.9°
CA	C14	C13	H8	118.4°	119.0°
CA	C14	C13	O12	70.5°	140.3°
CA	C14	C13	H6	162.0°	96.6°
CA	C14	H7	H8	124.5°	122.2°
C14	CA	N	H	113.6°	95.2°
C14	CA	C	OXT	20.3°	79.9°
C14	C13	O12	H6	126.8°	123.2°
C14	C13	O12	C4	88.6°	150.0°
C13	C14	H7	H8	124.6°	122.1°
C13	C14	CA	HA	87.0°	118.2°
C14	C13	C17	H10	159.2°	155.8°
C14	C13	C17	H11	78.9°	81.0°
C13	O12	C4	N2	10.0°	0.0°
C13	O12	C4	C6	170.1°	180.0°
O12	C13	C14	H7	171.2°	21.4°
O12	C13	C14	H8	47.9°	100.7°
O12	C13	C17	H10	41.3°	85.8°
O12	C13	C17	H11	163.1°	37.3°
O12	C4	N2	C6	179.9°	179.9°
O12	C4	N2	C1	179.9°	180.0°
O12	C4	C6	C8	0.0°	0.1°
O12	C4	C6	C5	179.9°	179.7°
C4	O12	C13	H6	38.3°	26.9°
N2	C4	C6	C8	179.9°	180.0°
N2	C4	C6	C5	0.1°	0.2°
C4	N2	C1	C3	0.2°	0.0°
C4	N2	C1	H1	179.9°	179.7°
C6	C4	N2	C1	0.0°	0.1°
C4	C6	C8	C5	180.0°	179.8°
C4	C6	C8	C7	180.0°	180.0°
C4	C6	C5	C3	0.0°	0.5°
C4	C6	C5	C10	179.8°	180.0°
C4	C6	C8	H3	0.0°	0.1°
N2	C1	C3	H1	180.0°	179.7°
N2	C1	C3	C5	0.2°	0.3°
N2	C1	C3	H13	179.8°	179.7°
C6	C8	C7	H3	180.0°	180.0°
C6	C8	C7	BR1	179.9°	179.7°
C6	C8	C7	C9	0.1°	0.5°
C8	C6	C5	C3	180.0°	179.7°
C8	C6	C5	C10	0.1°	0.2°
C7	C8	C6	C5	0.0°	0.2°
C8	C7	BR1	C9	179.8°	179.2°
C8	C7	C9	C10	0.0°	0.8°
C8	C7	C9	H4	180.0°	180.0°
C6	C5	C3	C1	0.1°	0.5°
C6	C5	C3	C10	179.8°	179.5°
C6	C5	C10	C9	0.3°	0.5°
C6	C5	C3	H13	179.9°	179.5°
C5	C6	C8	H3	179.9°	179.8°
C6	C5	C10	H5	179.7°	179.5°
BR1	C7	C9	C10	179.8°	179.9°
BR1	C7	C8	H3	0.0°	0.2°
BR1	C7	C9	H4	0.2°	0.8°
C1	C3	C5	H13	180.0°	180.0°
C1	C3	C5	C10	179.7°	180.0°
C7	C9	C10	C5	0.2°	0.8°
C7	C9	C10	H4	180.0°	179.1°
C9	C7	C8	H3	179.9°	179.5°
C7	C9	C10	H5	179.8°	179.2°
C3	C5	C10	C9	179.9°	180.0°
C5	C3	C1	H1	179.8°	180.0°
C3	C5	C10	H5	0.1°	0.0°
C5	C10	C9	H5	180.0°	179.9°
C10	C5	C3	H13	0.3°	0.0°
C5	C10	C9	H4	179.8°	180.0°
H1	C1	C3	H13	0.2°	0.1°
H4	C9	C10	H5	0.2°	0.1°
H6	C13	C14	H7	43.6°	144.5°
H6	C13	C14	H8	79.6°	22.4°
H6	C13	C17	H10	81.0°	37.4°
H6	C13	C17	H11	40.9°	160.5°
H7	C14	CA	HA	154.7°	0.7°
H8	C14	CA	HA	31.4°	122.9°
HA	CA	N	H	129.8°	145.4°
HA	CA	C	OXT	101.9°	41.2°
H10	C17	N	H	100.8°	37.2°
H11	C17	N	H	21.1°	160.2°

Release date:	2012-12-07
Definition date:	2012-09-12
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	3OYP