31G

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O2	S1	doub	1.42Å	1.41Å
C11	C10	doub	1.36Å	1.36Å	Aromatic
C11	C12	sing	1.40Å	1.42Å	Aromatic
C10	C9	sing	1.39Å	1.40Å	Aromatic
S1	O1	doub	1.42Å	1.41Å
S1	C5	sing	1.76Å	1.75Å
C12	N2	doub	1.34Å	1.37Å	Aromatic
C12	C13	sing	1.42Å	1.44Å	Aromatic
N2	C15	sing	1.32Å	1.36Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C8	C13	sing	1.40Å	1.43Å	Aromatic
C8	O3	sing	1.36Å	1.37Å
C13	C14	doub	1.41Å	1.49Å	Aromatic
C15	N3	sing	1.38Å	1.34Å
C15	N1	doub	1.33Å	1.35Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C4	C3	sing	1.38Å	1.39Å	Aromatic
O3	C7	sing	1.43Å	1.44Å
C14	N1	sing	1.33Å	1.33Å	Aromatic
C14	N4	sing	1.38Å	1.34Å
C6	C1	doub	1.38Å	1.38Å	Aromatic
C3	C7	sing	1.51Å	1.51Å
C3	C2	doub	1.38Å	1.39Å	Aromatic
C1	C2	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H6	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
N3	H11	sing	0.97Å	1.00Å
N3	H10	sing	0.97Å	1.00Å
N4	H12	sing	0.97Å	1.00Å
N4	H13	sing	0.97Å	1.00Å
S1	O4	sing	1.52Å	58.48Å
O4	H14	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	S1	O1	118.9°	123.1°
O2	S1	C5	112.5°	106.4°
O2	S1	O4	39.6°	106.4°
C10	C11	C12	120.1°	119.9°
C11	C10	C9	121.3°	121.1°
C11	C10	H8	119.3°	119.5°
C10	C11	H9	120.0°	120.0°
C11	C12	N2	117.2°	121.8°
C11	C12	C13	119.9°	119.5°
C12	C11	H9	120.0°	120.1°
C10	C9	C8	120.3°	120.7°
C10	C9	H7	119.8°	119.7°
C9	C10	H8	119.4°	119.4°
O1	S1	C5	109.0°	106.4°
O1	S1	O4	158.4°	106.4°
S1	C5	C4	118.8°	120.0°
S1	C5	C6	120.4°	120.0°
C5	S1	O4	84.5°	107.2°
N2	C12	C13	122.4°	118.7°
C12	N2	C15	118.1°	120.4°
C12	C13	C8	117.4°	119.6°
C12	C13	C14	112.7°	118.4°
N2	C15	N3	117.8°	118.6°
N2	C15	N1	125.6°	122.7°
C9	C8	C13	120.3°	119.3°
C9	C8	O3	128.7°	120.3°
C8	C9	H7	119.9°	119.7°
C13	C8	O3	110.8°	120.4°
C8	C13	C14	129.1°	122.0°
C8	O3	C7	124.9°	117.0°
C13	C14	N1	123.9°	118.3°
C13	C14	N4	120.6°	120.8°
N3	C15	N1	116.5°	118.6°
C15	N3	H11	109.5°	120.0°
C15	N3	H10	109.5°	120.0°
C15	N1	C14	117.3°	121.4°
C4	C5	C6	120.8°	120.0°
C5	C4	C3	120.0°	120.0°
C5	C4	H3	120.0°	120.0°
C5	C6	C1	118.9°	120.0°
C5	C6	H4	120.5°	120.0°
C4	C3	C7	122.6°	120.0°
C4	C3	C2	118.6°	120.0°
C3	C4	H3	120.0°	120.0°
O3	C7	C3	121.7°	109.4°
O3	C7	H6	106.3°	109.5°
O3	C7	H5	106.3°	109.5°
N1	C14	N4	115.5°	120.8°
C14	N4	H12	109.5°	120.0°
C14	N4	H13	109.5°	120.1°
C6	C1	C2	120.2°	120.0°
C6	C1	H1	119.9°	120.0°
C1	C6	H4	120.5°	120.0°
C7	C3	C2	118.6°	120.0°
C3	C7	H6	106.3°	109.5°
C3	C7	H5	106.3°	109.4°
C3	C2	C1	121.2°	120.0°
C3	C2	H2	119.4°	120.0°
C2	C1	H1	119.9°	120.0°
C1	C2	H2	119.4°	120.0°
H6	C7	H5	109.5°	109.5°
H11	N3	H10	109.4°	120.0°
H12	N4	H13	109.4°	119.9°
S1	O4	H14	90.0°	114.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	S1	O1	C5	130.7°	123.0°
O2	S1	O1	O4	4.1°	122.9°
O2	S1	C5	O4	28.7°	113.6°
O2	S1	C5	C4	30.7°	23.5°
O2	S1	C5	C6	150.3°	156.7°
O2	S1	O4	H14	90.0°	66.4°
C10	C11	C12	H9	180.0°	180.0°
C11	C10	C9	H8	180.0°	179.9°
C10	C11	C12	N2	165.4°	180.0°
C10	C11	C12	C13	6.7°	0.0°
C11	C10	C9	C8	4.4°	0.0°
C11	C10	C9	H7	175.6°	180.0°
C12	C11	C10	C9	3.8°	0.0°
C11	C12	N2	C13	171.8°	180.0°
C11	C12	N2	C15	170.8°	179.9°
C11	C12	C13	C8	1.6°	0.0°
C11	C12	C13	C14	172.1°	179.8°
C12	C11	C10	H8	176.2°	180.0°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	C13	9.5°	0.0°
C10	C9	C8	O3	176.5°	179.7°
C9	C10	C11	H9	176.3°	179.9°
O1	S1	C5	O4	162.7°	113.5°
O1	S1	C5	C4	164.7°	156.5°
O1	S1	C5	C6	16.2°	23.8°
O1	S1	O4	H14	90.0°	66.5°
S1	C5	C4	C6	179.1°	179.7°
S1	C5	C4	C3	179.0°	180.0°
S1	C5	C6	C1	178.9°	179.7°
S1	C5	C4	H3	1.0°	0.0°
S1	C5	C6	H4	1.1°	0.3°
C5	S1	O4	H14	90.0°	180.0°
N2	C12	C13	C8	170.0°	180.0°
N2	C12	C13	C14	0.5°	0.3°
C12	N2	C15	N3	174.6°	180.0°
C12	N2	C15	N1	2.7°	0.4°
N2	C12	C11	H9	14.6°	0.0°
C13	C12	N2	C15	1.0°	0.0°
C12	C13	C8	C9	6.4°	0.0°
C12	C13	C8	C14	168.6°	179.8°
C12	C13	C8	O3	178.6°	179.7°
C12	C13	C14	N1	0.6°	0.2°
C12	C13	C14	N4	179.1°	179.7°
C13	C12	C11	H9	173.4°	180.0°
N2	C15	N3	N1	177.5°	179.6°
N2	C15	N1	C14	2.5°	0.4°
N2	C15	N3	H11	0.0°	179.7°
N2	C15	N3	H10	120.0°	0.4°
C9	C8	C13	O3	175.0°	179.7°
C9	C8	C13	C14	162.3°	179.8°
C9	C8	O3	C7	47.8°	0.3°
C8	C9	C10	H8	175.6°	180.0°
C13	C8	O3	C7	126.7°	180.0°
C8	C13	C14	N1	168.5°	180.0°
C8	C13	C14	N4	11.8°	0.1°
C13	C8	C9	H7	170.5°	180.0°
O3	C8	C13	C14	12.8°	0.1°
C8	O3	C7	C3	77.0°	180.0°
C8	O3	C7	H6	44.7°	60.0°
C8	O3	C7	H5	161.4°	60.1°
O3	C8	C9	H7	3.5°	0.3°
C13	C14	N1	C15	0.8°	0.1°
C13	C14	N1	N4	179.7°	179.9°
C13	C14	N4	H12	179.7°	22.2°
C13	C14	N4	H13	59.7°	157.9°
N3	C15	N1	C14	174.8°	180.0°
C15	N3	H11	H10	120.0°	179.9°
C15	N1	C14	N4	179.5°	180.0°
N1	C15	N3	H11	177.6°	0.1°
N1	C15	N3	H10	62.5°	180.0°
C5	C4	C3	H3	180.0°	180.0°
C4	C5	C6	C1	2.0°	0.6°
C5	C4	C3	C7	172.1°	179.9°
C5	C4	C3	C2	3.5°	0.0°
C4	C5	C6	H4	178.0°	180.0°
C4	C5	S1	O4	1.9°	90.0°
C6	C5	C4	C3	0.1°	0.3°
C5	C6	C1	H4	180.0°	179.4°
C5	C6	C1	C2	0.7°	0.5°
C5	C6	C1	H1	179.3°	179.7°
C6	C5	C4	H3	179.9°	179.7°
C6	C5	S1	O4	179.0°	89.7°
C4	C3	C7	O3	1.8°	90.1°
C4	C3	C7	C2	175.6°	179.9°
C4	C3	C2	C1	4.8°	0.1°
C4	C3	C2	H2	175.2°	180.0°
C4	C3	C7	H6	123.5°	30.0°
C4	C3	C7	H5	119.9°	150.0°
O3	C7	C3	H6	121.7°	120.0°
O3	C7	C3	H5	121.7°	120.0°
O3	C7	C3	C2	173.8°	90.0°
O3	C7	H6	H5	114.5°	120.1°
N1	C14	N4	H12	0.0°	157.9°
N1	C14	N4	H13	120.0°	22.0°
C14	N4	H12	H13	120.0°	179.9°
C6	C1	C2	C3	2.8°	0.2°
C6	C1	C2	H1	180.0°	179.8°
C6	C1	C2	H2	177.3°	179.7°
C7	C3	C2	C1	170.9°	180.0°
C7	C3	C2	H2	9.1°	0.1°
C7	C3	C4	H3	7.9°	0.0°
C3	C7	H6	H5	114.5°	120.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	H1	177.2°	180.0°
C2	C3	C4	H3	176.5°	179.9°
C2	C3	C7	H6	52.1°	150.0°
C2	C3	C7	H5	64.5°	29.9°
C2	C1	C6	H4	179.3°	180.0°
H1	C1	C2	H2	2.7°	0.1°
H1	C1	C6	H4	0.7°	0.2°
H7	C9	C10	H8	4.4°	0.0°
H8	C10	C11	H9	3.8°	0.0°

Release date:	2015-05-20
Definition date:	2014-05-16
Last modified:	2015-05-15
Release status:	REL
Processing site:	RCSB
Derived from:	4QEB