CEF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
S1	C1	sing	1.82Å	1.79Å
S1	C6	sing	1.82Å	1.81Å
C1	C2	sing	1.52Å	1.42Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C2	C3	doub	1.33Å	1.34Å
C2	C4	sing	1.47Å	1.50Å
C3	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C4	C5	sing	1.49Å	1.58Å
C4	N1	doub	1.27Å	1.35Å
C5	O1	doub	1.21Å	1.25Å
C5	O2	sing	1.35Å	1.25Å
O2	H5	sing	0.97Å	0.95Å
N1	C6	sing	1.45Å	1.48Å
C6	C7	sing	1.53Å	1.61Å
C6	H6	sing	1.09Å	1.10Å
C7	C8	sing	1.51Å	1.52Å
C7	N2	sing	1.46Å	1.46Å
C7	H7	sing	1.09Å	1.10Å
C8	O3	doub	1.21Å	1.23Å
C8	H8	sing	1.08Å	1.08Å
N2	C9	sing	1.35Å	1.33Å
N2	H9	sing	0.97Å	1.00Å
C9	O4	doub	1.22Å	1.23Å
C9	C10	sing	1.48Å	1.43Å
C10	N3	doub	1.30Å	1.33Å
C10	C12	sing	1.48Å	1.48Å
N3	O5	sing	1.42Å	1.44Å
O5	C11	sing	1.43Å	1.41Å
C11	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C12	C13	doub	1.35Å	1.43Å	Aromatic
C12	N5	sing	1.33Å	1.37Å	Aromatic
C13	S2	sing	1.76Å	1.67Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
S2	C14	sing	1.76Å	1.68Å	Aromatic
C14	N4	sing	1.38Å	1.40Å
C14	N5	doub	1.30Å	1.33Å	Aromatic
N4	H14	sing	0.97Å	1.00Å
N4	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	S1	C6	96.3°	101.4°
S1	C1	C2	117.4°	106.7°
S1	C1	H1	107.5°	110.0°
S1	C1	H2	107.5°	110.0°
S1	C6	N1	117.2°	110.3°
S1	C6	C7	112.7°	109.3°
S1	C6	H6	104.1°	109.3°
C2	C1	H1	107.5°	110.0°
C2	C1	H2	107.4°	110.0°
C1	C2	C3	121.2°	120.3°
C1	C2	C4	120.3°	119.3°
H1	C1	H2	109.5°	110.1°
C3	C2	C4	118.4°	120.4°
C2	C3	H3	120.0°	120.0°
C2	C3	H4	120.0°	120.0°
C2	C4	C5	125.0°	116.8°
C2	C4	N1	117.6°	126.3°
H3	C3	H4	120.0°	120.0°
C5	C4	N1	117.0°	116.9°
C4	C5	O1	117.6°	120.0°
C4	C5	O2	119.3°	120.0°
C4	N1	C6	125.9°	127.7°
O1	C5	O2	123.1°	120.0°
C5	O2	H5	109.5°	117.0°
N1	C6	C7	108.8°	109.3°
N1	C6	H6	107.3°	109.3°
C7	C6	H6	105.9°	109.2°
C6	C7	C8	107.6°	109.4°
C6	C7	N2	111.1°	109.5°
C6	C7	H7	107.7°	109.5°
C8	C7	N2	111.7°	109.5°
C8	C7	H7	108.8°	109.5°
C7	C8	O3	121.2°	120.0°
C7	C8	H8	119.4°	120.0°
N2	C7	H7	109.6°	109.5°
C7	N2	C9	121.3°	120.0°
C7	N2	H9	119.3°	120.0°
O3	C8	H8	119.4°	120.0°
C9	N2	H9	119.4°	120.0°
N2	C9	O4	122.0°	120.0°
N2	C9	C10	112.2°	120.0°
O4	C9	C10	125.8°	120.0°
C9	C10	N3	123.9°	119.9°
C9	C10	C12	123.7°	120.0°
N3	C10	C12	112.3°	120.1°
C10	N3	O5	111.6°	120.0°
C10	C12	C13	124.3°	122.4°
C10	C12	N5	129.7°	122.4°
N3	O5	C11	107.1°	114.0°
O5	C11	H10	109.5°	109.5°
O5	C11	H11	109.5°	109.5°
O5	C11	H12	109.5°	109.5°
H10	C11	H11	109.5°	109.5°
H10	C11	H12	109.5°	109.5°
H11	C11	H12	109.5°	109.5°
C13	C12	N5	105.9°	115.2°
C12	C13	S2	112.5°	108.3°
C12	C13	H13	123.7°	125.8°
C12	N5	C14	117.1°	116.8°
S2	C13	H13	123.7°	125.9°
C13	S2	C14	91.2°	90.1°
S2	C14	N4	124.6°	125.2°
S2	C14	N5	111.2°	109.6°
N4	C14	N5	124.2°	125.2°
C14	N4	H14	109.5°	120.0°
C14	N4	H15	109.5°	120.0°
H14	N4	H15	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
S1	C1	C2	H1	121.1°	119.2°
S1	C1	C2	H2	121.1°	119.3°
S1	C1	H1	H2	116.4°	121.4°
S1	C1	C2	C3	145.7°	138.0°
S1	C1	C2	C4	36.6°	42.0°
C1	S1	C6	N1	32.4°	47.2°
C1	S1	C6	C7	159.8°	167.4°
C1	S1	C6	H6	85.9°	73.0°
C6	S1	C1	C2	52.0°	55.5°
C6	S1	C1	H1	69.1°	63.8°
C6	S1	C1	H2	173.2°	174.8°
S1	C6	N1	C4	4.6°	23.1°
S1	C6	N1	C7	129.3°	120.3°
S1	C6	N1	H6	116.6°	120.2°
S1	C6	C7	H6	113.2°	119.5°
S1	C6	C7	C8	176.9°	65.0°
S1	C6	C7	N2	54.3°	175.0°
S1	C6	C7	H7	65.9°	55.0°
C2	C1	H1	H2	116.4°	121.4°
C1	C2	C3	C4	177.7°	180.0°
C1	C2	C3	H3	177.7°	9.2°
C1	C2	C3	H4	2.3°	170.9°
C1	C2	C4	C5	177.3°	167.5°
C1	C2	C4	N1	9.5°	12.4°
H1	C1	C2	C3	93.2°	102.8°
H1	C1	C2	C4	84.5°	77.3°
H2	C1	C2	C3	24.6°	18.7°
H2	C1	C2	C4	157.8°	161.3°
C2	C3	H3	H4	180.0°	179.9°
C3	C2	C4	C5	5.0°	12.5°
C3	C2	C4	N1	168.3°	167.5°
C4	C2	C3	H3	0.0°	170.8°
C4	C2	C3	H4	180.0°	9.0°
C2	C4	C5	N1	173.3°	180.0°
C2	C4	C5	O1	121.4°	7.0°
C2	C4	C5	O2	59.1°	173.0°
C2	C4	N1	C6	31.5°	1.0°
C4	C5	O1	O2	179.5°	180.0°
C4	C5	O2	H5	179.5°	179.9°
C5	C4	N1	C6	154.7°	178.9°
N1	C4	C5	O1	51.9°	173.0°
N1	C4	C5	O2	127.6°	7.0°
C4	N1	C6	C7	124.6°	143.4°
C4	N1	C6	H6	121.2°	97.1°
O1	C5	O2	H5	0.0°	0.0°
N1	C6	C7	H6	115.1°	119.6°
N1	C6	C7	C8	45.2°	174.1°
N1	C6	C7	N2	77.4°	54.1°
N1	C6	C7	H7	162.4°	65.9°
C6	C7	C8	N2	122.3°	120.0°
C6	C7	C8	H7	116.5°	120.0°
C6	C7	N2	H7	119.0°	120.0°
C6	C7	C8	O3	127.4°	120.0°
C6	C7	C8	H8	52.6°	60.0°
C6	C7	N2	C9	100.1°	155.0°
C6	C7	N2	H9	79.9°	25.0°
H6	C6	C7	C8	69.9°	54.6°
H6	C6	C7	N2	167.5°	65.4°
H6	C6	C7	H7	47.3°	174.5°
C8	C7	N2	H7	120.8°	120.0°
C7	C8	O3	H8	180.0°	180.0°
C8	C7	N2	C9	139.7°	85.0°
C8	C7	N2	H9	40.3°	95.0°
N2	C7	C8	O3	5.1°	0.0°
N2	C7	C8	H8	174.9°	180.0°
C7	N2	C9	H9	180.0°	179.9°
C7	N2	C9	O4	12.8°	4.7°
C7	N2	C9	C10	168.6°	175.2°
H7	C7	C8	O3	116.1°	120.0°
H7	C7	C8	H8	63.9°	60.0°
H7	C7	N2	C9	18.9°	35.0°
H7	C7	N2	H9	161.1°	145.1°
N2	C9	O4	C10	178.4°	179.9°
N2	C9	C10	N3	128.1°	174.3°
N2	C9	C10	C12	53.6°	5.7°
H9	N2	C9	O4	167.2°	175.2°
H9	N2	C9	C10	11.4°	4.8°
O4	C9	C10	N3	50.5°	5.7°
O4	C9	C10	C12	127.8°	174.3°
C9	C10	N3	C12	178.5°	180.0°
C9	C10	N3	O5	25.6°	5.5°
C9	C10	C12	C13	27.4°	173.5°
C9	C10	C12	N5	156.6°	6.1°
C10	N3	O5	C11	167.8°	180.0°
N3	C10	C12	C13	151.0°	6.5°
N3	C10	C12	N5	24.9°	173.9°
C12	C10	N3	O5	155.9°	174.5°
C10	C12	C13	N5	176.8°	179.7°
C10	C12	C13	S2	167.7°	180.0°
C10	C12	C13	H13	12.4°	0.1°
C10	C12	N5	C14	171.0°	179.8°
N3	O5	C11	H10	180.0°	60.0°
N3	O5	C11	H11	60.0°	60.0°
N3	O5	C11	H12	60.0°	180.0°
O5	C11	H10	H11	120.0°	120.0°
O5	C11	H10	H12	120.0°	120.0°
O5	C11	H11	H12	120.0°	120.0°
H10	C11	H11	H12	120.0°	120.0°
C12	C13	S2	H13	180.0°	179.9°
C12	C13	S2	C14	12.0°	0.0°
C13	C12	N5	C14	12.4°	0.5°
N5	C12	C13	S2	15.5°	0.3°
N5	C12	C13	H13	164.4°	179.8°
C12	N5	C14	S2	4.1°	0.5°
C12	N5	C14	N4	175.2°	179.8°
C13	S2	C14	N4	175.9°	180.0°
C13	S2	C14	N5	4.7°	0.3°
H13	C13	S2	C14	167.9°	179.9°
S2	C14	N4	N5	179.3°	179.7°
S2	C14	N4	H14	0.0°	0.0°
S2	C14	N4	H15	120.0°	180.0°
C14	N4	H14	H15	120.0°	180.0°
N5	C14	N4	H14	179.3°	179.7°
N5	C14	N4	H15	60.7°	0.3°

Definition date:	1999-07-08
Last modified:	2017-03-02
Release status:	REL
Processing site:	RCSB
Derived from:	1CEF