MJP

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N3	C16	trip	1.14Å	1.14Å
C16	C14	sing	1.43Å	1.44Å
C14	C15	doub	1.36Å	1.37Å	Aromatic
C14	C12	sing	1.47Å	1.43Å	Aromatic
C15	N2	sing	1.36Å	1.37Å	Aromatic
N2	C11	sing	1.38Å	1.38Å	Aromatic
C11	C10	doub	1.39Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.41Å	Aromatic
C10	C9	sing	1.38Å	1.39Å	Aromatic
C9	C8	doub	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.40Å	Aromatic
C13	C8	sing	1.38Å	1.39Å	Aromatic
C8	O1	sing	1.36Å	1.39Å
O1	C2	sing	1.36Å	1.40Å
C2	C1	sing	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.39Å	Aromatic
C1	C	doub	1.38Å	1.38Å	Aromatic
C3	C4	sing	1.38Å	1.39Å	Aromatic
C4	C5	doub	1.39Å	1.39Å	Aromatic
C5	C	sing	1.39Å	1.39Å	Aromatic
C5	N	sing	1.40Å	1.42Å
N	C6	sing	1.35Å	1.35Å
C6	O	doub	1.21Å	1.23Å
C6	C7	sing	1.51Å	1.54Å
C7	N1	sing	1.47Å	1.46Å
C15	H15	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
C10	H10	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C1	H1	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C	H	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N	HA	sing	0.97Å	1.00Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
N1	H11N	sing	1.01Å	1.00Å
N1	H12N	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N3	C16	C14	177.3°	180.0°
C16	C14	C15	127.5°	126.8°
C16	C14	C12	125.2°	126.7°
C15	C14	C12	107.2°	106.5°
C14	C15	N2	109.4°	109.8°
C14	C15	H15	125.3°	125.1°
C14	C12	C11	106.6°	105.9°
C14	C12	C13	134.7°	133.9°
C15	N2	C11	109.1°	110.4°
N2	C15	H15	125.3°	125.1°
C15	N2	H2	125.4°	124.8°
N2	C11	C10	130.6°	133.1°
N2	C11	C12	107.7°	107.4°
C11	N2	H2	125.4°	124.8°
C10	C11	C12	121.8°	119.4°
C11	C10	C9	118.8°	120.0°
C11	C10	H10	120.6°	120.0°
C11	C12	C13	118.7°	120.1°
C10	C9	C8	120.0°	120.6°
C9	C10	H10	120.6°	120.0°
C10	C9	H9	120.0°	119.7°
C9	C8	C13	121.6°	120.2°
C9	C8	O1	119.2°	119.9°
C8	C9	H9	120.0°	119.8°
C12	C13	C8	119.1°	119.6°
C12	C13	H13	120.4°	120.2°
C13	C8	O1	119.2°	120.0°
C8	C13	H13	120.5°	120.2°
C8	O1	C2	121.5°	118.0°
O1	C2	C1	121.2°	120.0°
O1	C2	C3	118.3°	120.0°
C1	C2	C3	120.3°	120.0°
C2	C1	C	119.7°	120.0°
C2	C1	H1	120.2°	120.0°
C2	C3	C4	119.8°	120.0°
C2	C3	H3	120.1°	120.0°
C1	C	C5	120.5°	120.0°
C	C1	H1	120.1°	119.9°
C1	C	H	119.7°	120.0°
C3	C4	C5	120.4°	120.0°
C4	C3	H3	120.1°	120.1°
C3	C4	H4	119.8°	120.0°
C4	C5	C	119.3°	120.0°
C4	C5	N	119.1°	120.0°
C5	C4	H4	119.8°	120.0°
C	C5	N	121.6°	120.0°
C5	C	H	119.7°	120.0°
C5	N	C6	128.6°	120.0°
C5	N	HA	115.7°	120.0°
N	C6	O	124.5°	120.1°
N	C6	C7	115.6°	120.0°
C6	N	HA	115.7°	120.0°
O	C6	C7	119.9°	119.9°
C6	C7	N1	108.4°	109.5°
C6	C7	H71C	109.7°	109.5°
C6	C7	H72C	109.7°	109.5°
N1	C7	H71C	109.7°	109.5°
N1	C7	H72C	109.7°	109.4°
C7	N1	H11N	109.5°	111.0°
C7	N1	H12N	109.5°	111.0°
H71C	C7	H72C	109.4°	109.5°
H11N	N1	H12N	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N3	C16	C14	C15	162.3°	40.3°
N3	C16	C14	C12	13.8°	140.0°
C16	C14	C15	C12	176.7°	179.7°
C16	C14	C15	N2	176.3°	180.0°
C16	C14	C12	C11	177.1°	179.8°
C16	C14	C12	C13	1.6°	0.0°
C16	C14	C15	H15	3.7°	0.1°
C14	C15	N2	H15	180.0°	179.9°
C14	C15	N2	C11	1.1°	0.0°
C15	C14	C12	C11	0.4°	0.4°
C15	C14	C12	C13	178.3°	179.7°
C14	C15	N2	H2	178.9°	180.0°
C12	C14	C15	N2	0.4°	0.3°
C14	C12	C11	N2	1.0°	0.4°
C14	C12	C11	C10	179.6°	179.8°
C14	C12	C11	C13	179.0°	179.9°
C14	C12	C13	C8	177.8°	179.0°
C12	C14	C15	H15	179.6°	179.8°
C14	C12	C13	H13	2.1°	0.0°
C15	N2	C11	H2	180.0°	180.0°
C15	N2	C11	C10	179.7°	180.0°
C15	N2	C11	C12	1.3°	0.3°
N2	C11	C10	C12	178.2°	179.6°
N2	C11	C10	C9	176.8°	180.0°
N2	C11	C12	C13	177.9°	179.7°
C11	N2	C15	H15	178.9°	179.9°
N2	C11	C10	H10	3.2°	0.0°
C11	C10	C9	H10	180.0°	179.9°
C11	C10	C9	C8	0.8°	0.0°
C10	C11	C12	C13	0.7°	0.0°
C10	C11	N2	H2	0.3°	0.1°
C11	C10	C9	H9	179.2°	180.0°
C12	C11	C10	C9	1.5°	0.4°
C11	C12	C13	C8	0.7°	0.8°
C12	C11	N2	H2	178.7°	179.7°
C12	C11	C10	H10	178.5°	179.7°
C11	C12	C13	H13	179.3°	179.8°
C10	C9	C8	H9	180.0°	180.0°
C10	C9	C8	C13	0.6°	0.7°
C10	C9	C8	O1	177.0°	179.9°
C9	C8	C13	C12	1.4°	1.1°
C9	C8	C13	O1	177.6°	179.3°
C9	C8	O1	C2	72.6°	113.3°
C8	C9	C10	H10	179.2°	180.0°
C9	C8	C13	H13	178.6°	179.8°
C12	C13	C8	H13	180.0°	179.1°
C12	C13	C8	O1	176.2°	179.6°
C13	C8	O1	C2	109.7°	67.3°
C13	C8	C9	H9	179.4°	179.3°
C8	O1	C2	C1	22.2°	5.8°
C8	O1	C2	C3	163.1°	174.5°
O1	C8	C9	H9	3.0°	0.1°
O1	C8	C13	H13	3.8°	0.5°
O1	C2	C1	C3	174.6°	179.8°
O1	C2	C1	C	172.9°	180.0°
O1	C2	C3	C4	172.5°	180.0°
O1	C2	C1	H1	7.1°	0.1°
O1	C2	C3	H3	7.5°	0.0°
C2	C1	C	H1	180.0°	179.9°
C1	C2	C3	C4	2.3°	0.2°
C2	C1	C	C5	0.3°	0.0°
C1	C2	C3	H3	177.7°	179.7°
C2	C1	C	H	179.7°	180.0°
C3	C2	C1	C	1.7°	0.2°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.8°	0.0°
C3	C2	C1	H1	178.3°	179.7°
C2	C3	C4	H4	179.2°	179.9°
C1	C	C5	C4	1.7°	0.2°
C1	C	C5	H	180.0°	180.0°
C1	C	C5	N	176.4°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C	1.2°	0.2°
C3	C4	C5	N	177.0°	180.0°
C4	C5	C	N	178.1°	179.7°
C4	C5	N	C6	178.3°	35.2°
C5	C4	C3	H3	179.2°	180.0°
C4	C5	C	H	178.3°	179.8°
C4	C5	N	HA	1.7°	144.8°
C	C5	N	C6	0.2°	145.0°
C5	C	C1	H1	179.7°	179.9°
C	C5	C4	H4	178.9°	179.7°
C	C5	N	HA	179.8°	34.9°
C5	N	C6	HA	180.0°	179.9°
C5	N	C6	O	10.2°	4.1°
C5	N	C6	C7	171.3°	175.9°
N	C5	C	H	3.6°	0.0°
N	C5	C4	H4	3.0°	0.0°
N	C6	O	C7	178.4°	180.0°
N	C6	C7	N1	141.2°	180.0°
N	C6	C7	H71C	99.0°	60.0°
N	C6	C7	H72C	21.3°	60.1°
O	C6	C7	N1	37.4°	0.1°
O	C6	N	HA	169.8°	176.0°
O	C6	C7	H71C	82.4°	120.0°
O	C6	C7	H72C	157.3°	120.0°
C6	C7	N1	H71C	119.9°	120.1°
C6	C7	N1	H72C	119.9°	119.9°
C7	C6	N	HA	8.7°	4.0°
C6	C7	H71C	H72C	120.5°	120.0°
C6	C7	N1	H11N	180.0°	56.1°
C6	C7	N1	H12N	60.0°	180.0°
N1	C7	H71C	H72C	120.5°	119.9°
C7	N1	H11N	H12N	120.0°	124.0°
H15	C15	N2	H2	1.1°	0.0°
H10	C10	C9	H9	0.8°	0.0°
H1	C1	C	H	0.3°	0.1°
H3	C3	C4	H4	0.8°	0.0°
H71C	C7	N1	H11N	60.2°	64.0°
H71C	C7	N1	H12N	179.9°	60.0°
H72C	C7	N1	H11N	60.1°	176.0°
H72C	C7	N1	H12N	59.9°	60.0°

Release date:	2015-04-22
Definition date:	2015-02-27
Last modified:	2015-04-17
Release status:	REL
Processing site:	EBI
Derived from:	5AJZ