OBE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.61Å
C1	C7	sing	1.55Å	1.57Å
C1	N1	sing	1.49Å	1.50Å
C1	H1	sing	1.09Å	1.11Å
C2	C3	sing	1.53Å	1.60Å
C2	C15	sing	1.51Å	1.58Å
C2	H2	sing	1.09Å	1.12Å
C3	C4	sing	1.57Å	1.53Å
C3	O1	sing	1.45Å	1.47Å
C3	H3	sing	1.09Å	1.12Å
C4	C5	sing	1.54Å	1.59Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.55Å	1.57Å
C5	N1	sing	1.49Å	1.49Å
C5	H5	sing	1.09Å	1.11Å
C6	C7	sing	1.54Å	1.59Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.12Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.12Å
C8	C9	sing	1.48Å	1.52Å
C8	O1	sing	1.35Å	1.35Å
C8	O2	doub	1.21Å	1.19Å
C9	C10	doub	1.40Å	1.42Å	Aromatic
C9	C14	sing	1.40Å	1.45Å	Aromatic
C10	C11	sing	1.39Å	1.43Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.39Å	1.43Å	Aromatic
C11	O5	sing	1.36Å	1.35Å
C12	C13	sing	1.38Å	1.40Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.45Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
C15	O3	sing	1.22Å	1.19Å
C15	O4	doub	1.22Å	1.32Å
C16	N1	sing	1.47Å	1.51Å
C16	H161	sing	1.09Å	1.11Å
C16	H162	sing	1.09Å	1.11Å
C16	H163	sing	1.09Å	1.12Å
N1	HN1	sing	1.01Å	1.02Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	111.9°	107.8°
C2	C1	N1	106.9°	107.8°
C2	C1	H1	108.8°	112.1°
C1	C2	C3	106.4°	108.9°
C1	C2	C15	114.1°	109.6°
C1	C2	H2	109.8°	109.6°
C7	C1	N1	107.1°	104.0°
C7	C1	H1	108.6°	112.2°
C1	C7	C6	103.1°	104.9°
C1	C7	H71	114.6°	110.3°
C1	C7	H72	114.6°	110.4°
N1	C1	H1	113.5°	112.4°
C1	N1	C5	99.9°	103.6°
C1	N1	C16	113.8°	110.6°
C1	N1	HN1	114.1°	110.7°
C3	C2	C15	113.0°	109.6°
C3	C2	H2	110.9°	109.6°
C2	C3	C4	112.7°	109.4°
C2	C3	O1	110.5°	109.5°
C2	C3	H3	107.5°	109.4°
C15	C2	H2	102.7°	109.6°
C2	C15	O3	125.1°	120.0°
C2	C15	O4	113.4°	120.0°
C4	C3	O1	112.2°	109.8°
C4	C3	H3	105.6°	109.4°
C3	C4	C5	106.2°	108.2°
C3	C4	H41	113.5°	109.6°
C3	C4	H42	113.4°	109.6°
O1	C3	H3	108.0°	109.4°
C3	O1	C8	125.3°	120.0°
C5	C4	H41	113.4°	109.9°
C5	C4	H42	113.4°	109.9°
C4	C5	C6	114.8°	108.4°
C4	C5	N1	105.4°	107.2°
C4	C5	H5	108.3°	112.1°
H41	C4	H42	97.0°	109.7°
C6	C5	N1	107.9°	104.2°
C6	C5	H5	105.8°	112.2°
C5	C6	C7	102.7°	104.8°
C5	C6	H61	114.8°	110.4°
C5	C6	H62	114.8°	110.4°
N1	C5	H5	115.1°	112.2°
C5	N1	C16	112.6°	110.6°
C5	N1	HN1	115.3°	110.7°
C7	C6	H61	114.8°	110.4°
C7	C6	H62	114.8°	110.3°
C6	C7	H71	114.6°	110.4°
C6	C7	H72	114.6°	110.4°
H61	C6	H62	95.7°	110.4°
H71	C7	H72	95.9°	110.4°
C9	C8	O1	111.7°	120.0°
C9	C8	O2	124.1°	120.0°
C8	C9	C10	120.7°	120.2°
C8	C9	C14	119.5°	120.1°
O1	C8	O2	124.1°	120.0°
C10	C9	C14	119.7°	119.7°
C9	C10	C11	119.9°	119.8°
C9	C10	H10	119.4°	120.1°
C9	C14	C13	119.5°	120.0°
C9	C14	H14	120.5°	120.0°
C11	C10	H10	120.7°	120.1°
C10	C11	C12	120.3°	120.0°
C10	C11	O5	115.6°	120.0°
C12	C11	O5	124.1°	120.0°
C11	C12	C13	120.6°	120.3°
C11	C12	H12	120.9°	119.9°
C11	O5	HO5	115.6°	106.8°
C13	C12	H12	118.5°	119.9°
C12	C13	C14	120.0°	120.2°
C12	C13	H13	118.3°	119.9°
C14	C13	H13	121.7°	119.9°
C13	C14	H14	120.1°	120.1°
O3	C15	O4	121.5°	120.0°
N1	C16	H161	110.7°	109.5°
N1	C16	H162	113.8°	109.5°
N1	C16	H163	110.6°	109.5°
C16	N1	HN1	101.7°	110.5°
H161	C16	H162	110.6°	109.5°
H161	C16	H163	99.7°	109.4°
H162	C16	H163	110.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	N1	116.8°	114.3°
C2	C1	C7	H1	120.2°	123.9°
C2	C1	N1	H1	120.0°	124.1°
C1	C2	C3	C15	125.9°	119.9°
C1	C2	C3	H2	119.3°	119.9°
C1	C2	C15	H2	118.7°	120.3°
C1	C2	C3	C4	49.9°	53.7°
C1	C2	C3	O1	176.3°	174.0°
C1	C2	C3	H3	66.0°	66.1°
C2	C1	N1	C5	77.4°	72.8°
C2	C1	C7	C6	89.4°	89.2°
C2	C1	C7	H71	35.8°	29.7°
C2	C1	C7	H72	145.3°	151.9°
C1	C2	C15	O3	127.8°	150.0°
C1	C2	C15	O4	54.1°	30.0°
C2	C1	N1	C16	162.4°	168.7°
C2	C1	N1	HN1	46.2°	45.9°
C7	C1	N1	H1	119.9°	121.6°
C7	C1	C2	C3	55.5°	47.6°
C7	C1	C2	C15	179.3°	167.6°
C7	C1	C2	H2	64.6°	72.2°
C1	C7	C6	C5	1.2°	0.0°
C7	C1	N1	C5	42.7°	41.5°
C1	C7	C6	H71	125.3°	118.8°
C1	C7	C6	H72	125.3°	118.9°
C1	C7	C6	H61	126.4°	118.9°
C1	C7	C6	H62	124.1°	118.8°
C1	C7	H71	H72	120.5°	122.2°
C7	C1	N1	C16	77.5°	77.0°
C7	C1	N1	HN1	166.3°	160.2°
N1	C1	C2	C3	61.5°	64.1°
N1	C1	C2	C15	63.8°	55.8°
N1	C1	C2	H2	178.4°	176.0°
C1	N1	C5	C4	80.8°	73.1°
C1	N1	C5	C6	42.2°	41.7°
C1	N1	C5	C16	121.1°	118.6°
C1	N1	C5	HN1	122.8°	118.6°
C1	N1	C5	H5	160.0°	163.3°
N1	C1	C7	C6	27.4°	25.1°
N1	C1	C7	H71	152.6°	144.0°
N1	C1	C7	H72	97.9°	93.8°
C1	N1	C16	HN1	123.2°	122.9°
C1	N1	C16	H161	54.7°	177.8°
C1	N1	C16	H162	180.0°	62.2°
C1	N1	C16	H163	54.7°	57.8°
H1	C1	C2	C3	175.5°	171.6°
H1	C1	C2	C15	59.2°	68.5°
H1	C1	C2	H2	55.4°	51.8°
H1	C1	N1	C5	162.6°	163.2°
H1	C1	C7	C6	150.4°	146.9°
H1	C1	C7	H71	84.4°	94.2°
H1	C1	C7	H72	25.1°	28.0°
H1	C1	N1	C16	42.4°	44.6°
H1	C1	N1	HN1	73.8°	78.2°
C3	C2	C15	H2	119.6°	120.3°
C2	C3	C4	O1	125.5°	120.1°
C2	C3	C4	H3	117.0°	119.8°
C2	C3	O1	H3	117.3°	119.9°
C2	C3	C4	C5	53.3°	54.1°
C2	C3	C4	H41	72.0°	65.8°
C2	C3	C4	H42	178.5°	173.8°
C2	C3	O1	C8	55.6°	150.0°
C3	C2	C15	O3	110.6°	30.5°
C3	C2	C15	O4	67.6°	149.4°
C15	C2	C3	C4	76.0°	66.2°
C15	C2	C3	O1	50.4°	54.2°
C15	C2	C3	H3	168.1°	174.0°
C2	C15	O3	O4	178.0°	180.0°
H2	C2	C3	C4	169.3°	173.5°
H2	C2	C3	O1	64.3°	66.1°
H2	C2	C3	H3	53.3°	53.7°
H2	C2	C15	O3	9.0°	89.7°
H2	C2	C15	O4	172.8°	90.3°
C4	C3	O1	H3	116.0°	120.0°
C3	C4	C5	H41	125.3°	119.6°
C3	C4	C5	H42	125.3°	119.6°
C3	C4	H41	H42	119.4°	120.3°
C3	C4	C5	C6	49.4°	47.7°
C3	C4	C5	N1	69.1°	64.3°
C3	C4	C5	H5	167.2°	172.1°
C4	C3	O1	C8	177.7°	89.9°
O1	C3	C4	C5	178.8°	174.2°
O1	C3	C4	H41	53.5°	54.3°
O1	C3	C4	H42	56.0°	66.0°
C3	O1	C8	C9	175.5°	180.0°
C3	O1	C8	O2	2.9°	0.0°
H3	C3	C4	C5	63.8°	65.8°
H3	C3	C4	H41	171.0°	174.4°
H3	C3	C4	H42	61.5°	54.0°
H3	C3	O1	C8	61.7°	30.1°
C5	C4	H41	H42	119.4°	120.9°
C4	C5	C6	N1	117.1°	114.0°
C4	C5	C6	H5	119.3°	124.3°
C4	C5	N1	H5	119.2°	123.5°
C4	C5	C6	C7	91.5°	88.8°
C4	C5	C6	H61	143.2°	30.1°
C4	C5	C6	H62	33.8°	152.4°
C4	C5	N1	C16	158.1°	168.3°
C4	C5	N1	HN1	41.9°	45.5°
H41	C4	C5	C6	174.6°	167.3°
H41	C4	C5	N1	56.1°	55.3°
H41	C4	C5	H5	67.5°	68.3°
H42	C4	C5	C6	75.9°	71.9°
H42	C4	C5	N1	165.6°	176.1°
H42	C4	C5	H5	42.0°	52.5°
C6	C5	N1	H5	117.8°	121.7°
C5	C6	C7	H61	125.3°	118.9°
C5	C6	C7	H62	125.3°	118.9°
C5	C6	H61	H62	120.7°	122.3°
C5	C6	C7	H71	126.5°	118.8°
C5	C6	C7	H72	124.1°	118.9°
C6	C5	N1	C16	78.9°	76.9°
C6	C5	N1	HN1	164.9°	160.3°
N1	C5	C6	C7	25.6°	25.1°
N1	C5	C6	H61	99.7°	144.0°
N1	C5	C6	H62	150.8°	93.7°
C5	N1	C16	HN1	124.0°	122.9°
C5	N1	C16	H161	58.0°	63.6°
C5	N1	C16	H162	67.3°	176.4°
C5	N1	C16	H163	167.5°	56.4°
H5	C5	C6	C7	149.2°	146.8°
H5	C5	C6	H61	24.0°	94.3°
H5	C5	C6	H62	85.5°	28.0°
H5	C5	N1	C16	38.9°	44.8°
H5	C5	N1	HN1	77.3°	78.0°
C7	C6	H61	H62	120.7°	122.2°
C6	C7	H71	H72	120.5°	122.3°
H61	C6	C7	H71	108.3°	0.1°
H61	C6	C7	H72	1.2°	122.2°
H62	C6	C7	H71	1.2°	122.3°
H62	C6	C7	H72	110.6°	0.0°
C9	C8	O1	O2	178.4°	180.0°
C8	C9	C10	C14	179.5°	179.7°
C8	C9	C10	C11	179.5°	179.6°
C8	C9	C10	H10	0.5°	0.3°
C8	C9	C14	C13	179.7°	180.0°
C8	C9	C14	H14	0.2°	0.0°
O1	C8	C9	C10	178.6°	179.7°
O1	C8	C9	C14	0.9°	0.0°
O2	C8	C9	C10	0.2°	0.3°
O2	C8	C9	C14	179.2°	180.0°
C9	C10	C11	H10	180.0°	179.3°
C9	C10	C11	C12	0.0°	0.7°
C9	C10	C11	O5	179.9°	179.7°
C10	C9	C14	C13	0.3°	0.3°
C10	C9	C14	H14	179.7°	179.8°
C14	C9	C10	C11	0.1°	0.6°
C14	C9	C10	H10	179.9°	179.9°
C9	C14	C13	C12	0.4°	0.0°
C9	C14	C13	H14	180.0°	179.9°
C9	C14	C13	H13	179.6°	179.9°
C10	C11	C12	O5	179.9°	179.6°
C10	C11	C12	C13	0.1°	0.4°
C10	C11	C12	H12	179.9°	179.7°
C10	C11	O5	HO5	180.0°	89.6°
H10	C10	C11	C12	180.0°	180.0°
H10	C10	C11	O5	0.1°	0.4°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.3°	0.1°
C11	C12	C13	H13	179.7°	180.0°
C12	C11	O5	HO5	0.1°	90.0°
O5	C11	C12	C13	180.0°	180.0°
O5	C11	C12	H12	0.0°	0.1°
C12	C13	C14	H13	180.0°	179.9°
C12	C13	C14	H14	179.6°	180.0°
H12	C12	C13	C14	179.7°	180.0°
H12	C12	C13	H13	0.3°	0.1°
H13	C13	C14	H14	0.4°	0.1°
N1	C16	H161	H162	127.1°	120.1°
N1	C16	H161	H163	116.5°	120.0°
N1	C16	H162	H163	125.3°	120.0°
H161	C16	H162	H163	109.4°	119.9°
H161	C16	N1	HN1	178.0°	59.3°
H162	C16	N1	HN1	56.8°	60.7°
H163	C16	N1	HN1	68.5°	179.3°

Definition date:	2003-11-20
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1RIV