JVT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C11	doub	1.22Å	1.22Å
C11	C12	sing	1.47Å	1.51Å
C11	N2	sing	1.35Å	1.34Å
C12	N4	doub	1.32Å	1.34Å	Aromatic
C12	C13	sing	1.47Å	1.44Å	Aromatic
N4	N3	sing	1.28Å	1.37Å	Aromatic
N3	C18	sing	1.37Å	1.36Å	Aromatic
C18	C17	doub	1.39Å	1.39Å	Aromatic
C18	C13	sing	1.41Å	1.41Å	Aromatic
C17	C16	sing	1.38Å	1.39Å	Aromatic
C16	C15	doub	1.39Å	1.39Å	Aromatic
C15	C14	sing	1.37Å	1.39Å	Aromatic
C14	C13	doub	1.39Å	1.39Å	Aromatic
N2	C8	sing	1.40Å	1.42Å
C8	C7	sing	1.39Å	1.39Å	Aromatic
C8	C9	doub	1.39Å	1.39Å	Aromatic
C7	C6	doub	1.38Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C5	doub	1.39Å	1.40Å	Aromatic
C5	N1	sing	1.40Å	1.41Å
N1	C2	sing	1.47Å	1.47Å
N1	C3	sing	1.47Å	1.47Å
C2	C1	sing	1.53Å	1.52Å
C1	N	sing	1.47Å	1.46Å
C3	C4	sing	1.53Å	1.52Å
C4	N	sing	1.47Å	1.46Å
N	C	sing	1.47Å	1.48Å
N2	H2	sing	0.97Å	1.00Å
N3	H3	sing	0.97Å	1.00Å
C17	H17	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C4	H41C	sing	1.09Å	1.10Å
C4	H42C	sing	1.09Å	1.10Å
C	HC1	sing	1.09Å	1.10Å
C	HC2	sing	1.09Å	1.10Å
C	HC3	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C11	C12	120.1°	120.0°
O	C11	N2	123.4°	120.0°
C12	C11	N2	116.4°	120.0°
C11	C12	N4	123.1°	126.8°
C11	C12	C13	127.6°	126.8°
C11	N2	C8	128.6°	120.0°
C11	N2	H2	115.7°	120.0°
N4	C12	C13	109.2°	106.4°
C12	N4	N3	106.9°	111.9°
C12	C13	C18	105.6°	104.4°
C12	C13	C14	135.6°	135.5°
N4	N3	C18	111.8°	111.2°
N4	N3	H3	124.1°	124.4°
N3	C18	C17	131.7°	134.7°
N3	C18	C13	106.5°	106.0°
C18	N3	H3	124.1°	124.4°
C17	C18	C13	121.8°	119.2°
C18	C17	C16	118.4°	119.7°
C18	C17	H17	120.8°	120.1°
C18	C13	C14	118.9°	120.1°
C17	C16	C15	120.6°	120.8°
C16	C17	H17	120.8°	120.1°
C17	C16	H16	119.7°	119.7°
C16	C15	C14	120.9°	120.5°
C15	C16	H16	119.7°	119.6°
C16	C15	H15	119.6°	119.8°
C15	C14	C13	119.4°	119.7°
C14	C15	H15	119.5°	119.7°
C15	C14	H14	120.3°	120.2°
C13	C14	H14	120.3°	120.2°
N2	C8	C7	117.6°	120.0°
N2	C8	C9	123.2°	120.0°
C8	N2	H2	115.7°	120.0°
C7	C8	C9	119.2°	120.0°
C8	C7	C6	120.7°	120.0°
C8	C7	H7	119.7°	120.0°
C8	C9	C10	120.3°	120.0°
C8	C9	H9	119.8°	120.0°
C7	C6	C5	120.7°	120.0°
C6	C7	H7	119.7°	120.0°
C7	C6	H6	119.6°	120.1°
C6	C5	C10	118.3°	120.0°
C6	C5	N1	120.6°	120.0°
C5	C6	H6	119.7°	120.0°
C9	C10	C5	120.8°	120.0°
C10	C9	H9	119.9°	120.0°
C9	C10	H10	119.6°	120.0°
C10	C5	N1	121.1°	120.0°
C5	C10	H10	119.6°	120.0°
C5	N1	C2	114.0°	111.0°
C5	N1	C3	117.7°	111.0°
C2	N1	C3	111.0°	110.9°
N1	C2	C1	111.2°	109.4°
N1	C2	H21C	109.1°	109.5°
N1	C2	H22C	109.0°	109.5°
N1	C3	C4	110.7°	109.4°
N1	C3	H31C	109.1°	109.5°
N1	C3	H32C	109.2°	109.4°
C2	C1	N	111.1°	109.4°
C1	C2	H21C	109.0°	109.5°
C1	C2	H22C	109.1°	109.5°
C2	C1	H11C	109.0°	109.5°
C2	C1	H12C	109.1°	109.5°
C1	N	C4	109.8°	110.9°
C1	N	C	110.4°	111.0°
N	C1	H11C	109.1°	109.5°
N	C1	H12C	109.0°	109.5°
C3	C4	N	111.1°	109.3°
C4	C3	H31C	109.1°	109.5°
C4	C3	H32C	109.2°	109.5°
C3	C4	H41C	109.1°	109.5°
C3	C4	H42C	109.1°	109.5°
C4	N	C	110.5°	111.0°
N	C4	H41C	109.1°	109.6°
N	C4	H42C	109.1°	109.5°
N	C	HC1	109.5°	109.5°
N	C	HC2	109.5°	109.5°
N	C	HC3	109.5°	109.5°
H21C	C2	H22C	109.5°	109.5°
H31C	C3	H32C	109.5°	109.5°
H11C	C1	H12C	109.5°	109.5°
H41C	C4	H42C	109.4°	109.6°
HC1	C	HC2	109.5°	109.5°
HC1	C	HC3	109.5°	109.4°
HC2	C	HC3	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C11	C12	N2	176.7°	179.8°
O	C11	C12	N4	173.5°	180.0°
O	C11	C12	C13	9.0°	0.3°
O	C11	N2	C8	6.8°	5.3°
O	C11	N2	H2	173.2°	174.7°
C11	C12	N4	C13	177.9°	179.8°
C11	C12	N4	N3	178.8°	180.0°
C11	C12	C13	C18	178.4°	179.9°
C11	C12	C13	C14	1.0°	0.8°
C12	C11	N2	C8	169.8°	174.5°
C12	C11	N2	H2	10.2°	5.5°
N2	C11	C12	N4	9.8°	0.2°
N2	C11	C12	C13	167.7°	180.0°
C11	N2	C8	H2	180.0°	180.0°
C11	N2	C8	C7	164.6°	146.8°
C11	N2	C8	C9	15.4°	33.5°
C12	N4	N3	C18	1.0°	0.1°
N4	C12	C13	C18	0.6°	0.4°
N4	C12	C13	C14	178.7°	179.4°
C12	N4	N3	H3	179.0°	179.9°
C13	C12	N4	N3	1.0°	0.2°
C12	C13	C18	N3	0.0°	0.4°
C12	C13	C18	C17	179.7°	179.8°
C12	C13	C18	C14	179.5°	179.2°
C12	C13	C14	C15	179.9°	179.5°
C12	C13	C14	H14	0.2°	0.7°
N4	N3	C18	H3	180.0°	179.9°
N4	N3	C18	C17	179.1°	179.9°
N4	N3	C18	C13	0.6°	0.3°
N3	C18	C17	C13	179.6°	179.7°
N3	C18	C17	C16	179.7°	180.0°
N3	C18	C13	C14	179.4°	179.6°
N3	C18	C17	H17	0.2°	0.0°
C18	C17	C16	H17	180.0°	179.9°
C18	C17	C16	C15	0.1°	0.1°
C17	C18	C13	C14	0.3°	0.6°
C17	C18	N3	H3	0.9°	0.1°
C18	C17	C16	H16	179.9°	180.0°
C13	C18	C17	C16	0.1°	0.2°
C18	C13	C14	C15	0.9°	0.6°
C13	C18	N3	H3	179.4°	179.8°
C13	C18	C17	H17	179.8°	179.7°
C18	C13	C14	H14	179.1°	179.6°
C17	C16	C15	H16	180.0°	180.0°
C17	C16	C15	C14	0.7°	0.1°
C17	C16	C15	H15	179.3°	180.0°
C16	C15	C14	H15	180.0°	180.0°
C16	C15	C14	C13	1.1°	0.3°
C15	C16	C17	H17	179.9°	180.0°
C16	C15	C14	H14	178.9°	179.9°
C15	C14	C13	H14	180.0°	179.8°
C14	C15	C16	H16	179.3°	180.0°
C13	C14	C15	H15	178.9°	179.7°
N2	C8	C7	C9	180.0°	179.7°
N2	C8	C7	C6	179.4°	180.0°
N2	C8	C9	C10	179.9°	179.9°
N2	C8	C7	H7	0.6°	0.0°
N2	C8	C9	H9	0.1°	0.0°
C8	C7	C6	H7	180.0°	180.0°
C8	C7	C6	C5	0.4°	0.0°
C7	C8	C9	C10	0.2°	0.2°
C7	C8	N2	H2	15.4°	33.2°
C7	C8	C9	H9	179.8°	179.7°
C8	C7	C6	H6	179.6°	180.0°
C9	C8	C7	C6	0.7°	0.3°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C5	0.6°	0.1°
C9	C8	N2	H2	164.6°	146.5°
C9	C8	C7	H7	179.3°	179.8°
C8	C9	C10	H10	179.4°	179.9°
C7	C6	C5	H6	180.0°	180.0°
C7	C6	C5	C10	0.4°	0.3°
C7	C6	C5	N1	178.7°	180.0°
C6	C5	C10	C9	0.9°	0.3°
C6	C5	C10	N1	178.3°	179.8°
C6	C5	N1	C2	64.5°	180.0°
C6	C5	N1	C3	163.0°	56.2°
C5	C6	C7	H7	179.6°	180.0°
C6	C5	C10	H10	179.1°	179.8°
C9	C10	C5	H10	180.0°	179.9°
C9	C10	C5	N1	179.2°	179.9°
C10	C5	N1	C2	113.8°	0.2°
C10	C5	N1	C3	18.7°	124.0°
C5	C10	C9	H9	179.4°	180.0°
C10	C5	C6	H6	179.6°	179.7°
C5	N1	C2	C3	135.6°	123.9°
C5	N1	C2	C1	169.1°	176.8°
C5	N1	C3	C4	170.9°	176.8°
N1	C5	C6	H6	1.3°	0.1°
N1	C5	C10	H10	0.8°	0.0°
C5	N1	C2	H21C	48.9°	56.8°
C5	N1	C2	H22C	70.6°	63.2°
C5	N1	C3	H31C	68.9°	63.2°
C5	N1	C3	H32C	50.7°	56.9°
N1	C2	C1	H21C	120.3°	120.0°
N1	C2	C1	H22C	120.3°	120.0°
N1	C2	C1	N	56.7°	58.4°
C2	N1	C3	C4	55.2°	59.3°
N1	C2	H21C	H22C	119.2°	120.0°
C2	N1	C3	H31C	64.9°	60.7°
C2	N1	C3	H32C	175.4°	179.3°
N1	C2	C1	H11C	63.6°	61.6°
N1	C2	C1	H12C	176.9°	178.4°
C3	N1	C2	C1	55.2°	59.3°
N1	C3	C4	H31C	120.2°	120.0°
N1	C3	C4	H32C	120.2°	119.9°
N1	C3	C4	N	56.9°	58.4°
C3	N1	C2	H21C	175.5°	179.3°
C3	N1	C2	H22C	65.0°	60.7°
N1	C3	H31C	H32C	119.4°	120.0°
N1	C3	C4	H41C	177.2°	178.4°
N1	C3	C4	H42C	63.3°	61.5°
C2	C1	N	H11C	120.2°	120.0°
C2	C1	N	H12C	120.2°	120.0°
C2	C1	N	C4	57.5°	59.3°
C2	C1	N	C	179.6°	176.8°
C1	C2	H21C	H22C	119.2°	120.1°
C2	C1	H11C	H12C	119.3°	120.0°
C1	N	C4	C3	57.8°	59.3°
C1	N	C4	C	122.0°	123.9°
N	C1	C2	H21C	176.9°	178.4°
N	C1	C2	H22C	63.6°	61.6°
N	C1	H11C	H12C	119.2°	120.0°
C1	N	C4	H41C	178.0°	179.3°
C1	N	C4	H42C	62.5°	60.6°
C1	N	C	HC1	180.0°	60.0°
C1	N	C	HC2	60.0°	180.0°
C1	N	C	HC3	60.0°	59.9°
C3	C4	N	H41C	120.3°	120.0°
C3	C4	N	H42C	120.3°	119.9°
C3	C4	N	C	179.8°	176.8°
C4	C3	H31C	H32C	119.4°	120.0°
C3	C4	H41C	H42C	119.2°	120.0°
N	C4	C3	H31C	63.2°	61.6°
N	C4	C3	H32C	177.2°	178.3°
C4	N	C1	H11C	62.7°	60.6°
C4	N	C1	H12C	177.7°	179.3°
N	C4	H41C	H42C	119.2°	120.1°
C4	N	C	HC1	58.3°	176.2°
C4	N	C	HC2	61.7°	56.2°
C4	N	C	HC3	178.4°	63.9°
C	N	C1	H11C	59.4°	63.2°
C	N	C1	H12C	60.2°	56.8°
C	N	C4	H41C	59.9°	56.8°
C	N	C4	H42C	59.5°	63.3°
N	C	HC1	HC2	120.0°	120.0°
N	C	HC1	HC3	120.0°	120.0°
N	C	HC2	HC3	120.0°	120.0°
H17	C17	C16	H16	0.1°	0.0°
H16	C16	C15	H15	0.7°	0.0°
H15	C15	C14	H14	1.1°	0.1°
H7	C7	C6	H6	0.4°	0.0°
H9	C9	C10	H10	0.6°	0.1°
H21C	C2	C1	H11C	56.7°	58.3°
H21C	C2	C1	H12C	62.9°	61.7°
H22C	C2	C1	H11C	176.2°	178.4°
H22C	C2	C1	H12C	56.6°	58.4°
H31C	C3	C4	H41C	57.1°	58.4°
H31C	C3	C4	H42C	176.5°	178.5°
H32C	C3	C4	H41C	62.6°	61.7°
H32C	C3	C4	H42C	56.9°	58.4°
HC1	C	HC2	HC3	120.0°	120.0°

Release date:	2015-09-02
Definition date:	2013-08-14
Last modified:	2015-08-28
Release status:	REL
Processing site:	EBI
Derived from:	4C1V