13F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.43Å
C14	N	sing	1.47Å	1.40Å
C14	C13	sing	1.51Å	1.45Å
N	C1	sing	1.35Å	1.31Å
C1	O2	doub	1.22Å	1.05Å
C1	N1	sing	1.34Å	1.30Å
C13	C12	doub	1.38Å	1.29Å	Aromatic
C13	C2	sing	1.39Å	1.30Å	Aromatic
C12	C5	sing	1.38Å	1.38Å	Aromatic
N1	C2	sing	1.40Å	1.29Å
C2	C3	doub	1.39Å	1.38Å	Aromatic
O1	S	doub	1.42Å	1.52Å
C5	S	sing	1.76Å	1.62Å
C5	C4	doub	1.38Å	1.35Å	Aromatic
C3	C4	sing	1.38Å	1.35Å	Aromatic
S	O	doub	1.42Å	1.35Å
S	N2	sing	1.66Å	1.67Å
C11	C10	doub	1.38Å	1.36Å	Aromatic
C11	C6	sing	1.39Å	1.35Å	Aromatic
C10	C9	sing	1.38Å	1.36Å	Aromatic
N2	C6	sing	1.40Å	1.44Å
C6	C7	doub	1.39Å	1.28Å	Aromatic
C9	C8	doub	1.38Å	1.32Å	Aromatic
C7	C8	sing	1.38Å	1.35Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.09Å	1.10Å
C14	H3	sing	1.09Å	1.10Å
C11	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.08Å	1.08Å
C8	H6	sing	1.08Å	1.08Å
C9	H7	sing	1.08Å	1.08Å
C10	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
N1	H10	sing	0.97Å	1.00Å
N2	H11	sing	0.97Å	1.00Å
C3	H12	sing	1.08Å	1.08Å
C	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C14	115.7°	120.4°
C	N	C1	119.5°	120.5°
N	C	H13	109.5°	109.4°
N	C	H14	109.5°	109.4°
N	C	H15	109.5°	109.5°
N	C14	C13	110.5°	116.9°
C14	N	C1	124.8°	119.2°
N	C14	H2	109.2°	108.0°
N	C14	H3	109.2°	107.9°
C14	C13	C12	118.8°	121.3°
C14	C13	C2	119.4°	118.0°
C13	C14	H2	109.2°	108.0°
C13	C14	H3	109.2°	108.0°
N	C1	O2	128.0°	118.4°
N	C1	N1	116.1°	123.1°
O2	C1	N1	115.3°	118.4°
C1	N1	C2	124.7°	122.9°
C1	N1	H10	117.6°	118.6°
C12	C13	C2	121.8°	120.6°
C13	C12	C5	120.5°	119.7°
C13	C12	H9	119.8°	120.1°
C13	C2	N1	121.6°	119.9°
C13	C2	C3	121.3°	119.4°
C12	C5	S	124.0°	120.0°
C12	C5	C4	117.9°	120.0°
C5	C12	H9	119.7°	120.2°
N1	C2	C3	116.8°	120.7°
C2	N1	H10	117.7°	118.5°
C2	C3	C4	117.0°	119.8°
C2	C3	H12	121.5°	120.1°
O1	S	C5	116.7°	106.4°
O1	S	O	118.4°	123.2°
O1	S	N2	108.1°	106.4°
S	C5	C4	118.2°	120.0°
C5	S	O	107.6°	106.4°
C5	S	N2	106.5°	107.2°
C5	C4	C3	121.5°	120.4°
C5	C4	H1	119.2°	119.8°
C3	C4	H1	119.3°	119.8°
C4	C3	H12	121.5°	120.1°
O	S	N2	97.2°	106.4°
S	N2	C6	128.7°	120.0°
S	N2	H11	104.5°	120.0°
C10	C11	C6	120.2°	119.9°
C11	C10	C9	118.4°	120.1°
C10	C11	H4	119.9°	120.1°
C11	C10	H8	120.8°	119.9°
C11	C6	N2	121.2°	120.0°
C11	C6	C7	119.9°	119.9°
C6	C11	H4	119.9°	120.0°
C10	C9	C8	118.9°	120.1°
C10	C9	H7	120.6°	119.9°
C9	C10	H8	120.8°	120.0°
N2	C6	C7	117.7°	120.1°
C6	N2	H11	104.5°	119.9°
C6	C7	C8	120.6°	119.9°
C6	C7	H5	119.7°	120.0°
C9	C8	C7	121.8°	120.1°
C9	C8	H6	119.1°	120.0°
C8	C9	H7	120.6°	119.9°
C8	C7	H5	119.7°	120.1°
C7	C8	H6	119.1°	119.9°
H2	C14	H3	109.5°	107.8°
H13	C	H14	109.5°	109.4°
H13	C	H15	109.4°	109.5°
H14	C	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C14	C1	177.2°	180.0°
C	N	C14	C13	162.4°	180.0°
C	N	C1	O2	1.9°	0.1°
C	N	C1	N1	169.8°	179.9°
C	N	C14	H2	77.5°	58.1°
C	N	C14	H3	42.2°	58.2°
N	C	H13	H14	120.0°	119.9°
N	C	H13	H15	120.0°	120.0°
N	C	H14	H15	120.0°	120.0°
N	C14	C13	H2	120.1°	121.9°
N	C14	C13	H3	120.2°	121.8°
C14	N	C1	O2	175.2°	179.9°
C14	N	C1	N1	13.1°	0.1°
N	C14	C13	C12	161.0°	180.0°
N	C14	C13	C2	17.4°	0.1°
N	C14	H2	H3	119.6°	116.3°
C14	N	C	H13	180.0°	90.1°
C14	N	C	H14	60.0°	150.0°
C14	N	C	H15	60.0°	30.0°
C13	C14	N	C1	20.4°	0.0°
C14	C13	C12	C2	178.3°	179.9°
C14	C13	C12	C5	179.0°	180.0°
C14	C13	C2	N1	8.4°	0.1°
C14	C13	C2	C3	178.2°	179.8°
C13	C14	H2	H3	119.6°	116.4°
C14	C13	C12	H9	1.0°	0.0°
N	C1	O2	N1	171.8°	179.8°
N	C1	N1	C2	1.1°	0.1°
C1	N	C14	H2	99.7°	121.9°
C1	N	C14	H3	140.6°	121.8°
N	C1	N1	H10	178.9°	179.9°
C1	N	C	H13	2.6°	89.9°
C1	N	C	H14	122.6°	30.0°
C1	N	C	H15	117.4°	150.1°
O2	C1	N1	C2	173.9°	179.9°
O2	C1	N1	H10	6.0°	0.1°
C1	N1	C2	C13	0.7°	0.0°
C1	N1	C2	H10	180.0°	179.9°
C1	N1	C2	C3	172.9°	179.7°
C13	C12	C5	H9	180.0°	180.0°
C12	C13	C2	N1	169.9°	180.0°
C12	C13	C2	C3	3.5°	0.3°
C13	C12	C5	S	177.8°	180.0°
C13	C12	C5	C4	1.8°	0.0°
C12	C13	C14	H2	78.9°	58.1°
C12	C13	C14	H3	40.8°	58.2°
C2	C13	C12	C5	0.7°	0.0°
C13	C2	N1	C3	173.6°	179.7°
C13	C2	C3	C4	3.6°	0.5°
C2	C13	C14	H2	102.8°	121.8°
C2	C13	C14	H3	137.5°	121.9°
C2	C13	C12	H9	179.3°	180.0°
C13	C2	N1	H10	179.3°	179.9°
C13	C2	C3	H12	176.4°	179.7°
C12	C5	S	O1	2.2°	161.8°
C12	C5	S	C4	179.6°	180.0°
C12	C5	C4	C3	1.5°	0.2°
C12	C5	S	O	133.6°	28.9°
C12	C5	S	N2	123.0°	84.7°
C12	C5	C4	H1	178.5°	180.0°
N1	C2	C3	C4	170.1°	179.8°
N1	C2	C3	H12	10.0°	0.0°
C2	C3	C4	C5	1.1°	0.5°
C2	C3	C4	H12	180.0°	179.8°
C2	C3	C4	H1	179.0°	179.8°
C3	C2	N1	H10	7.0°	0.2°
O1	S	C5	O	135.8°	133.0°
O1	S	C5	N2	120.8°	113.5°
O1	S	C5	C4	177.4°	18.2°
O1	S	O	N2	115.1°	122.9°
O1	S	N2	C6	43.4°	50.9°
O1	S	N2	H11	165.9°	129.1°
S	C5	C4	C3	178.1°	179.7°
C5	S	O	N2	109.9°	114.1°
C5	S	N2	C6	82.8°	62.6°
S	C5	C4	H1	1.9°	0.0°
S	C5	C12	H9	2.2°	0.1°
C5	S	N2	H11	39.8°	117.3°
C5	C4	C3	H1	180.0°	179.7°
C4	C5	S	O	46.8°	151.2°
C4	C5	S	N2	56.6°	95.3°
C4	C5	C12	H9	178.2°	180.0°
C5	C4	C3	H12	178.9°	179.7°
O	S	N2	C6	166.4°	176.2°
O	S	N2	H11	71.1°	3.8°
S	N2	C6	C11	28.4°	75.1°
S	N2	C6	H11	122.5°	180.0°
S	N2	C6	C7	139.5°	104.6°
C10	C11	C6	H4	180.0°	179.9°
C11	C10	C9	H8	180.0°	180.0°
C10	C11	C6	N2	161.8°	179.7°
C10	C11	C6	C7	5.9°	0.0°
C11	C10	C9	C8	2.7°	0.0°
C11	C10	C9	H7	177.3°	180.0°
C6	C11	C10	C9	1.8°	0.0°
C11	C6	N2	C7	168.0°	179.7°
C11	C6	C7	C8	5.4°	0.0°
C11	C6	C7	H5	174.5°	180.0°
C6	C11	C10	H8	178.2°	180.0°
C11	C6	N2	H11	151.0°	104.9°
C10	C9	C8	H7	180.0°	180.0°
C10	C9	C8	C7	3.3°	0.1°
C9	C10	C11	H4	178.3°	179.9°
C10	C9	C8	H6	176.7°	180.0°
N2	C6	C7	C8	162.7°	179.7°
N2	C6	C11	H4	18.2°	0.3°
N2	C6	C7	H5	17.3°	0.3°
C6	C7	C8	C9	0.8°	0.1°
C6	C7	C8	H5	180.0°	180.0°
C7	C6	C11	H4	174.1°	179.9°
C6	C7	C8	H6	179.2°	180.0°
C7	C6	N2	H11	17.0°	75.4°
C9	C8	C7	H6	180.0°	179.9°
C9	C8	C7	H5	179.2°	179.9°
C8	C9	C10	H8	177.3°	180.0°
C7	C8	C9	H7	176.7°	180.0°
H1	C4	C3	H12	1.1°	0.0°
H4	C11	C10	H8	1.7°	0.0°
H5	C7	C8	H6	0.8°	0.0°
H6	C8	C9	H7	3.3°	0.1°
H7	C9	C10	H8	2.7°	0.0°
H13	C	H14	H15	119.9°	120.1°

Release date:	2012-10-26
Definition date:	2012-10-02
Last modified:	2012-10-26
Release status:	REL
Processing site:	RCSB
Derived from:	4HBY