479

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C13	C12	doub	1.38Å	1.37Å	Aromatic
C13	N1	sing	1.32Å	1.33Å	Aromatic
C12	C11	sing	1.39Å	1.38Å	Aromatic
N1	C14	doub	1.32Å	1.33Å	Aromatic
C11	C10	doub	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.34Å	1.35Å	Aromatic
C8	C7	sing	1.37Å	1.43Å	Aromatic
O	C2	doub	1.21Å	1.23Å
C9	S	sing	1.71Å	1.71Å	Aromatic
C14	C10	sing	1.38Å	1.39Å	Aromatic
C10	C1	sing	1.51Å	1.52Å
C7	C6	doub	1.37Å	1.39Å	Aromatic
S	C6	sing	1.76Å	1.71Å	Aromatic
C6	C5	sing	1.41Å	1.46Å
C2	N	sing	1.35Å	1.34Å
C2	C3	sing	1.51Å	1.51Å
C4	C5	sing	1.51Å	1.50Å
C4	C3	sing	1.53Å	1.52Å
C1	N	sing	1.46Å	1.46Å
C1	C	sing	1.53Å	1.52Å
C5	O1	doub	1.21Å	1.23Å
C4	H1	sing	1.09Å	1.10Å
C4	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.09Å	1.10Å
N	H12	sing	0.97Å	1.00Å
C1	H13	sing	1.09Å	1.10Å
C	H14	sing	1.09Å	1.10Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C12	C13	N1	123.1°	120.8°
C13	C12	C11	118.3°	119.2°
C13	C12	H7	120.9°	120.4°
C12	C13	H8	118.5°	119.6°
C13	N1	C14	117.7°	121.7°
N1	C13	H8	118.5°	119.6°
C12	C11	C10	120.4°	118.5°
C12	C11	H6	119.8°	120.8°
C11	C12	H7	120.9°	120.4°
N1	C14	C10	124.1°	120.8°
N1	C14	H9	117.9°	119.6°
C11	C10	C14	116.4°	119.1°
C11	C10	C1	120.9°	120.5°
C10	C11	H6	119.8°	120.7°
C9	C8	C7	112.5°	115.2°
C8	C9	S	112.8°	111.0°
C9	C8	H4	123.8°	122.4°
C8	C9	H5	123.6°	124.5°
C8	C7	C6	111.4°	113.2°
C8	C7	H3	124.3°	123.4°
C7	C8	H4	123.7°	122.4°
O	C2	N	122.6°	120.0°
O	C2	C3	122.0°	120.0°
C9	S	C6	92.0°	91.6°
S	C9	H5	123.6°	124.6°
C14	C10	C1	122.7°	120.4°
C10	C14	H9	118.0°	119.6°
C10	C1	N	112.4°	109.5°
C10	C1	C	111.5°	109.4°
C10	C1	H13	107.7°	109.5°
C7	C6	S	111.4°	109.0°
C7	C6	C5	129.1°	125.5°
C6	C7	H3	124.3°	123.4°
S	C6	C5	119.6°	125.4°
C6	C5	C4	117.1°	120.0°
C6	C5	O1	120.9°	120.0°
N	C2	C3	115.3°	120.0°
C2	N	C1	123.7°	120.0°
C2	N	H12	118.2°	120.0°
C2	C3	C4	113.4°	109.4°
C2	C3	H10	108.5°	109.5°
C2	C3	H11	108.5°	109.4°
C5	C4	C3	112.9°	109.4°
C4	C5	O1	122.0°	120.0°
C5	C4	H1	108.6°	109.4°
C5	C4	H2	108.6°	109.4°
C3	C4	H1	108.6°	109.5°
C3	C4	H2	108.6°	109.5°
C4	C3	H10	108.5°	109.5°
C4	C3	H11	108.5°	109.5°
N	C1	C	109.1°	109.5°
C1	N	H12	118.2°	120.0°
N	C1	H13	108.3°	109.5°
C	C1	H13	107.6°	109.5°
C1	C	H14	109.5°	109.4°
C1	C	H15	109.5°	109.4°
C1	C	H16	109.5°	109.4°
H1	C4	H2	109.5°	109.5°
H10	C3	H11	109.4°	109.5°
H14	C	H15	109.5°	109.5°
H14	C	H16	109.5°	109.5°
H15	C	H16	109.4°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C12	C13	N1	H8	180.0°	179.9°
C13	C12	C11	H7	180.0°	180.0°
C12	C13	N1	C14	0.0°	0.0°
C13	C12	C11	C10	0.4°	0.0°
C13	C12	C11	H6	179.6°	179.9°
N1	C13	C12	C11	0.2°	0.0°
C13	N1	C14	C10	0.1°	0.1°
N1	C13	C12	H7	179.8°	180.0°
C13	N1	C14	H9	179.9°	180.0°
C12	C11	C10	H6	180.0°	179.9°
C12	C11	C10	C14	0.4°	0.0°
C12	C11	C10	C1	179.7°	180.0°
C11	C12	C13	H8	179.8°	180.0°
N1	C14	C10	C11	0.2°	0.0°
N1	C14	C10	H9	180.0°	180.0°
N1	C14	C10	C1	179.8°	180.0°
C14	N1	C13	H8	180.0°	180.0°
C11	C10	C14	C1	180.0°	180.0°
C11	C10	C1	N	170.0°	140.0°
C11	C10	C1	C	67.1°	100.0°
C10	C11	C12	H7	179.7°	180.0°
C11	C10	C14	H9	179.8°	180.0°
C11	C10	C1	H13	50.8°	19.9°
C9	C8	C7	H4	180.0°	179.8°
C8	C9	S	H5	180.0°	179.8°
C9	C8	C7	C6	0.3°	0.0°
C8	C9	S	C6	0.2°	0.3°
C9	C8	C7	H3	179.7°	179.9°
C7	C8	C9	S	0.0°	0.2°
C8	C7	C6	H3	180.0°	179.9°
C8	C7	C6	S	0.4°	0.2°
C8	C7	C6	C5	178.1°	180.0°
C7	C8	C9	H5	180.0°	180.0°
O	C2	N	C3	179.5°	180.0°
O	C2	C3	C4	7.2°	0.0°
O	C2	N	C1	4.8°	0.0°
O	C2	C3	H10	113.4°	120.0°
O	C2	C3	H11	127.8°	120.0°
O	C2	N	H12	175.2°	180.0°
C9	S	C6	C7	0.4°	0.3°
C9	S	C6	C5	178.3°	179.9°
S	C9	C8	H4	180.0°	180.0°
C14	C10	C1	N	10.0°	40.0°
C14	C10	C1	C	112.9°	80.0°
C14	C10	C11	H6	179.6°	180.0°
C14	C10	C1	H13	129.3°	160.0°
C10	C1	N	C2	78.4°	155.0°
C10	C1	N	C	124.3°	120.0°
C10	C1	N	H13	118.9°	120.0°
C10	C1	C	H13	117.9°	120.0°
C1	C10	C11	H6	0.4°	0.1°
C1	C10	C14	H9	0.2°	0.0°
C10	C1	N	H12	101.6°	25.0°
C10	C1	C	H14	180.0°	60.0°
C10	C1	C	H15	60.0°	180.0°
C10	C1	C	H16	60.0°	60.0°
C7	C6	S	C5	178.7°	179.8°
C7	C6	C5	C4	4.0°	180.0°
C7	C6	C5	O1	175.1°	0.0°
C6	C7	C8	H4	179.7°	179.8°
S	C6	C5	C4	177.5°	0.3°
S	C6	C5	O1	3.3°	179.7°
S	C6	C7	H3	179.6°	179.9°
C6	S	C9	H5	179.8°	179.9°
C6	C5	C4	O1	179.1°	180.0°
C6	C5	C4	C3	172.4°	180.0°
C6	C5	C4	H1	52.0°	60.0°
C6	C5	C4	H2	67.0°	60.0°
C5	C6	C7	H3	1.9°	0.1°
N	C2	C3	C4	173.3°	180.0°
C2	N	C1	H12	180.0°	180.0°
C2	N	C1	C	157.4°	85.0°
N	C2	C3	H10	66.1°	60.1°
N	C2	C3	H11	52.6°	60.0°
C2	N	C1	H13	40.5°	35.0°
C2	C3	C4	C5	76.6°	180.0°
C2	C3	C4	H10	120.6°	120.0°
C2	C3	C4	H11	120.6°	120.0°
C3	C2	N	C1	175.7°	180.0°
C2	C3	C4	H1	162.9°	60.1°
C2	C3	C4	H2	44.0°	60.0°
C2	C3	H10	H11	118.2°	120.0°
C3	C2	N	H12	4.4°	0.0°
C5	C4	C3	H1	120.5°	119.9°
C5	C4	C3	H2	120.5°	120.0°
C5	C4	H1	H2	118.5°	120.0°
C5	C4	C3	H10	162.8°	60.0°
C5	C4	C3	H11	44.0°	60.0°
C3	C4	C5	O1	6.7°	0.0°
C3	C4	H1	H2	118.4°	120.1°
C4	C3	H10	H11	118.2°	120.1°
N	C1	C	H13	117.3°	120.0°
N	C1	C	H14	55.2°	180.0°
N	C1	C	H15	64.8°	60.1°
N	C1	C	H16	175.2°	60.0°
C	C1	N	H12	22.7°	95.0°
C1	C	H14	H15	120.0°	119.9°
C1	C	H14	H16	120.0°	120.0°
C1	C	H15	H16	120.0°	120.0°
O1	C5	C4	H1	127.1°	120.0°
O1	C5	C4	H2	113.9°	120.0°
H1	C4	C3	H10	42.3°	180.0°
H1	C4	C3	H11	76.5°	59.9°
H2	C4	C3	H10	76.6°	59.9°
H2	C4	C3	H11	164.5°	180.0°
H3	C7	C8	H4	0.3°	0.1°
H4	C8	C9	H5	0.0°	0.2°
H6	C11	C12	H7	0.4°	0.0°
H7	C12	C13	H8	0.2°	0.0°
H12	N	C1	H13	139.5°	145.0°
H13	C1	C	H14	62.1°	60.0°
H13	C1	C	H15	177.9°	60.0°
H13	C1	C	H16	57.9°	180.0°
H14	C	H15	H16	120.0°	120.1°

Release date:	2016-02-17
Definition date:	2015-02-11
Last modified:	2016-02-12
Release status:	REL
Processing site:	EBI
Derived from:	4Y47