RBE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.54Å	1.58Å
C1	C7	sing	1.55Å	1.55Å
C1	N1	sing	1.49Å	1.49Å
C1	H1	sing	1.09Å	1.12Å
C2	C3	sing	1.53Å	1.56Å
C2	C15	sing	1.51Å	1.55Å
C2	H2	sing	1.09Å	1.12Å
C3	C4	sing	1.53Å	1.51Å
C3	O1	sing	1.45Å	1.46Å
C3	H3	sing	1.09Å	1.11Å
C4	C5	sing	1.54Å	1.56Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.55Å	1.54Å
C5	N1	sing	1.50Å	1.47Å
C5	H5	sing	1.09Å	1.12Å
C6	C7	sing	1.54Å	1.57Å
C6	H61	sing	1.09Å	1.11Å
C6	H62	sing	1.09Å	1.11Å
C7	H71	sing	1.09Å	1.12Å
C7	H72	sing	1.09Å	1.11Å
C8	C9	sing	1.48Å	1.51Å
C8	O1	sing	1.35Å	1.35Å
C8	O2	doub	1.22Å	1.19Å
C9	C10	doub	1.40Å	1.40Å	Aromatic
C9	C14	sing	1.40Å	1.41Å	Aromatic
C10	C11	sing	1.38Å	1.42Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C11	C12	doub	1.38Å	1.39Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	C13	sing	1.38Å	1.38Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	C14	doub	1.38Å	1.42Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C14	H14	sing	1.08Å	1.10Å
C15	O3	sing	1.22Å	1.20Å
C15	O4	doub	1.22Å	1.32Å
N1	HN11	sing	1.01Å	1.02Å
N1	HN12	sing	1.01Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	113.9°	107.8°
C2	C1	N1	108.3°	107.3°
C2	C1	H1	105.9°	112.2°
C1	C2	C3	106.5°	109.0°
C1	C2	C15	111.5°	109.6°
C1	C2	H2	112.0°	109.6°
C7	C1	N1	105.1°	104.8°
C7	C1	H1	109.1°	112.2°
C1	C7	C6	102.9°	104.8°
C1	C7	H71	114.7°	110.4°
C1	C7	H72	114.7°	110.3°
N1	C1	H1	114.7°	112.2°
C1	N1	C5	100.3°	102.7°
C1	N1	HN11	115.8°	111.1°
C1	N1	HN12	115.7°	110.9°
C3	C2	C15	114.5°	109.5°
C3	C2	H2	108.9°	109.6°
C2	C3	C4	112.1°	110.7°
C2	C3	O1	111.1°	110.0°
C2	C3	H3	107.3°	107.9°
C15	C2	H2	103.6°	109.5°
C2	C15	O3	127.2°	120.0°
C2	C15	O4	110.5°	120.0°
C4	C3	O1	111.6°	109.4°
C4	C3	H3	106.6°	109.4°
C3	C4	C5	108.4°	108.5°
C3	C4	H41	112.6°	108.8°
C3	C4	H42	112.6°	110.7°
O1	C3	H3	107.8°	109.4°
C3	O1	C8	122.9°	120.0°
C5	C4	H41	112.6°	109.5°
C5	C4	H42	112.6°	109.5°
C4	C5	C6	114.7°	107.8°
C4	C5	N1	106.7°	107.7°
C4	C5	H5	106.7°	112.1°
H41	C4	H42	97.8°	109.7°
C6	C5	N1	105.6°	104.5°
C6	C5	H5	107.8°	112.3°
C5	C6	C7	103.3°	104.9°
C5	C6	H61	114.6°	110.3°
C5	C6	H62	114.5°	110.4°
N1	C5	H5	115.6°	112.2°
C5	N1	HN11	115.7°	110.6°
C5	N1	HN12	115.7°	110.6°
C7	C6	H61	114.5°	110.3°
C7	C6	H62	114.5°	110.4°
C6	C7	H71	114.7°	110.4°
C6	C7	H72	114.7°	110.4°
H61	C6	H62	95.9°	110.4°
H71	C7	H72	95.7°	110.5°
C9	C8	O1	110.8°	120.0°
C9	C8	O2	124.9°	120.0°
C8	C9	C10	121.7°	120.1°
C8	C9	C14	118.6°	120.2°
O1	C8	O2	124.3°	120.0°
C10	C9	C14	119.7°	119.7°
C9	C10	C11	120.0°	119.8°
C9	C10	H10	119.4°	120.1°
C9	C14	C13	118.9°	119.8°
C9	C14	H14	120.3°	120.1°
C11	C10	H10	120.6°	120.0°
C10	C11	C12	120.0°	120.1°
C10	C11	H11	121.1°	119.9°
C12	C11	H11	118.9°	119.9°
C11	C12	C13	120.4°	120.3°
C11	C12	H12	120.1°	119.8°
C13	C12	H12	119.5°	119.9°
C12	C13	C14	121.0°	120.2°
C12	C13	H13	118.0°	119.9°
C14	C13	H13	121.0°	119.9°
C13	C14	H14	120.8°	120.1°
O3	C15	O4	122.2°	120.0°
HN11	N1	HN12	94.7°	110.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	N1	118.4°	114.0°
C2	C1	C7	H1	118.1°	124.0°
C2	C1	N1	H1	118.0°	123.6°
C1	C2	C3	C15	123.7°	119.9°
C1	C2	C3	H2	120.9°	119.9°
C1	C2	C15	H2	120.6°	120.3°
C1	C2	C3	C4	49.6°	53.1°
C1	C2	C3	O1	175.3°	174.1°
C1	C2	C3	H3	67.1°	66.6°
C2	C1	N1	C5	76.0°	73.0°
C2	C1	C7	C6	89.6°	88.6°
C2	C1	C7	H71	35.6°	152.6°
C2	C1	C7	H72	145.1°	30.2°
C1	C2	C15	O3	125.7°	30.6°
C1	C2	C15	O4	56.4°	149.8°
C2	C1	N1	HN11	158.8°	45.3°
C2	C1	N1	HN12	49.3°	168.8°
C7	C1	N1	H1	119.8°	122.0°
C7	C1	C2	C3	54.2°	48.2°
C7	C1	C2	C15	179.7°	168.1°
C7	C1	C2	H2	64.7°	71.7°
C1	C7	C6	C5	0.9°	0.0°
C7	C1	N1	C5	46.2°	41.5°
C1	C7	C6	H71	125.3°	118.8°
C1	C7	C6	H72	125.3°	118.8°
C1	C7	C6	H61	126.2°	118.9°
C1	C7	C6	H62	124.4°	118.9°
C1	C7	H71	H72	120.6°	122.3°
C7	C1	N1	HN11	79.1°	159.8°
C7	C1	N1	HN12	171.4°	76.8°
N1	C1	C2	C3	62.4°	64.1°
N1	C1	C2	C15	63.2°	55.7°
N1	C1	C2	H2	178.7°	175.9°
C1	N1	C5	C4	76.8°	73.1°
C1	N1	C5	C6	45.7°	41.4°
C1	N1	C5	HN11	125.3°	118.7°
C1	N1	C5	HN12	125.3°	118.4°
C1	N1	C5	H5	164.7°	163.2°
N1	C1	C7	C6	28.8°	25.5°
N1	C1	C7	H71	154.1°	93.3°
N1	C1	C7	H72	96.5°	144.3°
C1	N1	HN11	HN12	121.6°	123.7°
H1	C1	C2	C3	174.2°	172.2°
H1	C1	C2	C15	60.3°	68.0°
H1	C1	C2	H2	55.3°	52.3°
H1	C1	N1	C5	166.0°	163.4°
H1	C1	C7	C6	152.2°	147.5°
H1	C1	C7	H71	82.5°	28.7°
H1	C1	C7	H72	27.0°	93.7°
H1	C1	N1	HN11	40.7°	78.3°
H1	C1	N1	HN12	68.7°	45.2°
C3	C2	C15	H2	118.4°	120.2°
C2	C3	C4	O1	125.4°	121.3°
C2	C3	C4	H3	117.1°	118.8°
C2	C3	O1	H3	117.3°	118.4°
C2	C3	C4	C5	52.2°	52.7°
C2	C3	C4	H41	73.1°	66.5°
C2	C3	C4	H42	177.4°	172.9°
C2	C3	O1	C8	58.9°	148.2°
C3	C2	C15	O3	113.4°	150.1°
C3	C2	C15	O4	64.5°	30.3°
C15	C2	C3	C4	74.1°	66.8°
C15	C2	C3	O1	51.6°	54.2°
C15	C2	C3	H3	169.2°	173.5°
C2	C15	O3	O4	177.7°	179.7°
H2	C2	C3	C4	170.6°	173.0°
H2	C2	C3	O1	63.8°	65.9°
H2	C2	C3	H3	53.8°	53.3°
H2	C2	C15	O3	5.0°	89.7°
H2	C2	C15	O4	177.1°	90.0°
C4	C3	O1	H3	116.8°	119.9°
C3	C4	C5	H41	125.3°	118.7°
C3	C4	C5	H42	125.2°	120.9°
C3	C4	H41	H42	118.5°	121.2°
C3	C4	C5	C6	49.9°	48.7°
C3	C4	C5	N1	66.6°	63.4°
C3	C4	C5	H5	169.2°	172.8°
C4	C3	O1	C8	175.1°	90.0°
O1	C3	C4	C5	177.5°	174.0°
O1	C3	C4	H41	52.2°	54.9°
O1	C3	C4	H42	57.2°	65.7°
C3	O1	C8	C9	177.9°	180.0°
C3	O1	C8	O2	1.9°	0.0°
H3	C3	C4	C5	65.0°	66.1°
H3	C3	C4	H41	169.7°	174.8°
H3	C3	C4	H42	60.3°	54.2°
H3	C3	O1	C8	58.3°	29.9°
C5	C4	H41	H42	118.6°	120.3°
C4	C5	C6	N1	117.2°	114.3°
C4	C5	C6	H5	118.7°	123.9°
C4	C5	N1	H5	118.5°	123.8°
C4	C5	C6	C7	89.5°	89.2°
C4	C5	C6	H61	145.2°	152.0°
C4	C5	C6	H62	35.8°	29.7°
C4	C5	N1	HN11	157.9°	45.6°
C4	C5	N1	HN12	48.5°	168.5°
H41	C4	C5	C6	175.2°	167.5°
H41	C4	C5	N1	58.7°	55.3°
H41	C4	C5	H5	65.5°	68.5°
H42	C4	C5	C6	75.3°	72.2°
H42	C4	C5	N1	168.2°	175.6°
H42	C4	C5	H5	44.0°	51.8°
C6	C5	N1	H5	119.1°	121.8°
C5	C6	C7	H61	125.3°	118.8°
C5	C6	C7	H62	125.3°	118.9°
C5	C6	H61	H62	120.4°	122.3°
C5	C6	C7	H71	126.2°	118.8°
C5	C6	C7	H72	124.4°	118.8°
C6	C5	N1	HN11	79.6°	160.0°
C6	C5	N1	HN12	170.9°	77.0°
N1	C5	C6	C7	27.6°	25.1°
N1	C5	C6	H61	97.6°	93.7°
N1	C5	C6	H62	152.9°	144.0°
C5	N1	HN11	HN12	121.5°	122.9°
H5	C5	C6	C7	151.8°	146.9°
H5	C5	C6	H61	26.5°	28.1°
H5	C5	C6	H62	82.9°	94.3°
H5	C5	N1	HN11	39.4°	78.1°
H5	C5	N1	HN12	70.0°	44.8°
C7	C6	H61	H62	120.4°	122.3°
C6	C7	H71	H72	120.6°	122.3°
H61	C6	C7	H71	108.6°	0.1°
H61	C6	C7	H72	0.9°	122.4°
H62	C6	C7	H71	0.9°	122.3°
H62	C6	C7	H72	110.3°	0.1°
C9	C8	O1	O2	179.8°	180.0°
C8	C9	C10	C14	180.0°	179.7°
C8	C9	C10	C11	179.9°	179.9°
C8	C9	C10	H10	0.1°	0.0°
C8	C9	C14	C13	180.0°	179.8°
C8	C9	C14	H14	0.0°	0.4°
O1	C8	C9	C10	0.1°	180.0°
O1	C8	C9	C14	179.9°	0.3°
O2	C8	C9	C10	179.9°	0.0°
O2	C8	C9	C14	0.0°	179.7°
C9	C10	C11	H10	180.0°	180.0°
C9	C10	C11	C12	0.1°	0.0°
C9	C10	C11	H11	179.9°	180.0°
C10	C9	C14	C13	0.0°	0.5°
C10	C9	C14	H14	180.0°	180.0°
C14	C9	C10	C11	0.1°	0.3°
C14	C9	C10	H10	179.9°	179.7°
C9	C14	C13	C12	0.1°	0.5°
C9	C14	C13	H14	180.0°	179.4°
C9	C14	C13	H13	179.9°	179.6°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C10	C11	C12	H12	179.9°	180.0°
H10	C10	C11	C12	179.9°	180.0°
H10	C10	C11	H11	0.1°	0.0°
C11	C12	C13	H12	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.3°
C11	C12	C13	H13	180.0°	179.9°
H11	C11	C12	C13	179.9°	180.0°
H11	C11	C12	H12	0.1°	0.0°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	H14	179.9°	180.0°
H12	C12	C13	C14	180.0°	179.7°
H12	C12	C13	H13	0.0°	0.1°
H13	C13	C14	H14	0.1°	0.2°

Definition date:	2003-11-20
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1RIU