7CI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C3	sing	1.36Å	1.40Å
N3	C4	sing	1.35Å	1.37Å
O5	C4	doub	1.22Å	1.26Å
C3	N2	doub	1.30Å	1.35Å
C4	C5	sing	1.41Å	1.41Å
N2	C2	sing	1.34Å	1.36Å
C5	C2	doub	1.40Å	1.43Å	Aromatic
C5	C6	sing	1.47Å	1.46Å	Aromatic
C2	N1	sing	1.37Å	1.32Å	Aromatic
C8	N4	trip	1.14Å	1.16Å
C8	C6	sing	1.43Å	1.39Å
C6	C7	doub	1.36Å	1.39Å	Aromatic
N1	C7	sing	1.36Å	1.36Å	Aromatic
N1	C1	sing	1.47Å	1.51Å
C1	C9	sing	1.55Å	1.49Å
C1	O1	sing	1.44Å	1.41Å
C9	O2	sing	1.43Å	1.38Å
C9	C10	sing	1.55Å	1.44Å
O1	C11	sing	1.44Å	1.42Å
C10	C11	sing	1.54Å	1.54Å
C10	O3	sing	1.43Å	1.46Å
C11	C12	sing	1.53Å	1.58Å
O4	C12	sing	1.43Å	1.39Å
C1	H1	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.08Å	1.08Å
N3	HN3	sing	0.97Å	1.00Å
O3	HO3	sing	0.97Å	0.95Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
O4	HO4	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N3	C4	121.7°	120.2°
N3	C3	N2	121.0°	122.4°
N3	C3	H3	119.5°	118.8°
C3	N3	HN3	119.1°	119.9°
N3	C4	O5	117.2°	121.0°
N3	C4	C5	118.8°	118.1°
C4	N3	HN3	119.2°	119.9°
O5	C4	C5	124.1°	121.0°
C3	N2	C2	117.9°	121.3°
N2	C3	H3	119.5°	118.9°
C4	C5	C2	116.4°	119.0°
C4	C5	C6	136.0°	134.7°
N2	C2	C5	124.0°	119.0°
N2	C2	N1	129.3°	133.4°
C2	C5	C6	107.6°	106.2°
C5	C2	N1	106.6°	107.5°
C5	C6	C8	129.0°	126.8°
C5	C6	C7	103.7°	106.2°
C2	N1	C7	111.8°	110.6°
C2	N1	C1	124.0°	124.7°
N4	C8	C6	179.2°	179.9°
C8	C6	C7	127.3°	126.9°
C6	C7	N1	110.2°	109.4°
C6	C7	H7	124.8°	125.3°
C7	N1	C1	124.1°	124.7°
N1	C7	H7	124.9°	125.3°
N1	C1	C9	112.0°	110.6°
N1	C1	O1	109.6°	110.6°
N1	C1	H1	109.2°	110.7°
C9	C1	O1	106.0°	103.5°
C1	C9	O2	111.1°	110.9°
C1	C9	C10	102.6°	102.1°
C9	C1	H1	109.5°	110.6°
C1	C9	H9	109.2°	110.9°
C1	O1	C11	109.9°	107.0°
O1	C1	H1	110.6°	110.6°
O2	C9	C10	112.7°	110.9°
C9	O2	HO2	109.5°	114.0°
O2	C9	H9	110.9°	110.8°
C9	C10	C11	101.2°	104.2°
C9	C10	O3	111.3°	110.5°
C10	C9	H9	109.9°	110.9°
C9	C10	H10	111.6°	110.5°
O1	C11	C10	101.5°	107.3°
O1	C11	C12	109.4°	109.9°
O1	C11	H11	111.9°	109.9°
C11	C10	O3	111.1°	110.5°
C10	C11	C12	114.3°	109.9°
C11	C10	H10	110.0°	110.5°
C10	C11	H11	110.0°	109.8°
C10	O3	HO3	109.5°	114.1°
O3	C10	H10	111.2°	110.5°
C11	C12	O4	110.1°	109.5°
C12	C11	H11	109.5°	110.0°
C11	C12	H122	109.3°	109.5°
C11	C12	H121	109.3°	109.4°
O4	C12	H122	109.3°	109.5°
O4	C12	H121	109.3°	109.5°
C12	O4	HO4	109.5°	114.0°
H122	C12	H121	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N3	C4	HN3	180.0°	180.0°
C3	N3	C4	O5	177.8°	180.0°
N3	C3	N2	H3	180.0°	180.0°
C3	N3	C4	C5	1.1°	0.0°
N3	C3	N2	C2	4.6°	0.0°
N3	C4	O5	C5	178.9°	179.9°
C4	N3	C3	N2	2.8°	0.0°
N3	C4	C5	C2	2.9°	0.0°
N3	C4	C5	C6	177.4°	180.0°
C4	N3	C3	H3	177.2°	180.0°
O5	C4	C5	C2	175.9°	180.0°
O5	C4	C5	C6	3.7°	0.0°
O5	C4	N3	HN3	2.2°	0.1°
C3	N2	C2	C5	2.7°	0.0°
C3	N2	C2	N1	175.4°	180.0°
N2	C3	N3	HN3	177.2°	180.0°
C4	C5	C2	N2	1.1°	0.0°
C4	C5	C2	C6	179.7°	180.0°
C4	C5	C2	N1	179.5°	180.0°
C4	C5	C6	C8	1.9°	0.1°
C4	C5	C6	C7	179.4°	180.0°
C5	C4	N3	HN3	178.9°	180.0°
N2	C2	C5	N1	178.4°	180.0°
N2	C2	C5	C6	179.2°	180.0°
N2	C2	N1	C7	178.6°	180.0°
N2	C2	N1	C1	2.4°	0.2°
C2	N2	C3	H3	175.4°	179.9°
C2	C5	C6	C8	177.7°	179.9°
C2	C5	C6	C7	0.9°	0.0°
C5	C2	N1	C7	0.3°	0.0°
C5	C2	N1	C1	179.3°	179.7°
C6	C5	C2	N1	0.8°	0.0°
C5	C6	C8	N4	164.3°	151.5°
C5	C6	C8	C7	178.4°	179.9°
C5	C6	C7	N1	0.8°	0.0°
C5	C6	C7	H7	179.2°	179.8°
C2	N1	C7	C6	0.4°	0.0°
C2	N1	C7	C1	179.1°	179.7°
C2	N1	C1	C9	94.6°	85.3°
C2	N1	C1	O1	148.1°	160.7°
C2	N1	C1	H1	26.8°	37.7°
C2	N1	C7	H7	179.7°	179.8°
N4	C8	C6	C7	14.0°	28.5°
C8	C6	C7	N1	177.9°	179.9°
C8	C6	C7	H7	2.1°	0.3°
C6	C7	N1	H7	180.0°	179.8°
C6	C7	N1	C1	178.7°	179.8°
C7	N1	C1	C9	84.4°	95.0°
C7	N1	C1	O1	33.0°	19.1°
C7	N1	C1	H1	154.2°	142.0°
N1	C1	C9	O1	119.4°	118.5°
N1	C1	C9	H1	121.3°	123.0°
N1	C1	O1	H1	120.4°	123.0°
N1	C1	C9	O2	148.5°	86.3°
N1	C1	C9	C10	90.8°	155.5°
N1	C1	O1	C11	118.7°	158.5°
C1	N1	C7	H7	1.3°	0.0°
N1	C1	C9	H9	25.9°	37.3°
C9	C1	O1	H1	118.6°	118.5°
C1	C9	O2	C10	114.6°	112.7°
C1	C9	O2	H9	121.7°	123.7°
C1	C9	C10	H9	116.1°	118.2°
C9	C1	O1	C11	2.4°	40.1°
C1	C9	C10	C11	41.5°	20.9°
C1	C9	C10	O3	159.5°	97.8°
C1	C9	O2	HO2	180.0°	180.0°
C1	C9	C10	H10	75.5°	139.6°
O1	C1	C9	O2	92.0°	155.2°
O1	C1	C9	C10	28.7°	37.1°
C1	O1	C11	C10	22.9°	26.5°
C1	O1	C11	C12	144.0°	145.9°
O1	C1	C9	H9	145.3°	81.2°
C1	O1	C11	H11	94.4°	92.9°
O2	C9	C10	H9	124.3°	123.6°
O2	C9	C10	C11	78.2°	139.1°
O2	C9	C10	O3	39.9°	20.4°
O2	C9	C1	H1	27.3°	36.7°
O2	C9	C10	H10	164.8°	102.3°
C9	C10	C11	O1	40.1°	2.0°
C9	C10	C11	O3	118.3°	118.7°
C9	C10	C11	H10	118.1°	118.6°
C9	C10	O3	H10	125.1°	122.6°
C9	C10	C11	C12	157.8°	121.5°
C10	C9	C1	H1	148.0°	81.5°
C10	C9	O2	HO2	65.5°	67.3°
C9	C10	O3	HO3	180.0°	180.0°
C9	C10	C11	H11	78.5°	117.4°
O1	C11	C10	C12	117.7°	119.5°
O1	C11	C10	H11	118.6°	119.4°
O1	C11	C10	O3	158.4°	120.7°
O1	C11	C12	H11	123.0°	121.1°
O1	C11	C12	O4	66.7°	66.5°
C11	O1	C1	H1	120.9°	78.5°
O1	C11	C10	H10	78.0°	116.6°
O1	C11	C12	H122	53.4°	173.5°
O1	C11	C12	H121	173.3°	53.5°
C11	C10	O3	H10	122.9°	122.6°
C10	C11	C12	H11	124.0°	121.0°
C10	C11	C12	O4	46.4°	175.7°
C11	C10	O3	HO3	68.0°	65.3°
C11	C10	C9	H9	157.6°	97.3°
C10	C11	C12	H122	166.5°	55.7°
C10	C11	C12	H121	73.7°	64.3°
O3	C10	C11	C12	83.9°	119.8°
O3	C10	C9	H9	84.3°	144.0°
O3	C10	C11	H11	39.8°	1.3°
C11	C12	O4	H122	120.1°	120.0°
C11	C12	O4	H121	120.1°	120.0°
C12	C11	C10	H10	39.7°	2.8°
C11	C12	H122	H121	119.7°	120.0°
C11	C12	O4	HO4	180.0°	180.0°
O4	C12	C11	H11	170.4°	54.7°
O4	C12	H122	H121	119.7°	120.0°
H1	C1	C9	H9	95.4°	160.3°
HO2	O2	C9	H9	58.3°	56.3°
H3	C3	N3	HN3	2.8°	0.1°
HO3	O3	C10	H10	54.9°	57.4°
H9	C9	C10	H10	40.6°	21.3°
H10	C10	C11	H11	163.4°	123.9°
H11	C11	C12	H122	69.6°	65.3°
H11	C11	C12	H121	50.3°	174.7°
H122	C12	O4	HO4	59.9°	60.0°
H121	C12	O4	HO4	59.9°	60.0°

Release date:	2019-04-03
Definition date:	2018-02-22
Last modified:	2019-03-29
Release status:	REL
Processing site:	EBI
Derived from:	6FTF