XRS

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	N13	doub	1.31Å	1.34Å	Aromatic
C10	N12	sing	1.36Å	1.35Å	Aromatic
C10	O14	sing	1.36Å	1.35Å
N13	C9	sing	1.34Å	1.40Å	Aromatic
C9	C8	doub	1.34Å	1.38Å	Aromatic
C8	N12	sing	1.37Å	1.39Å	Aromatic
N12	C7	sing	1.47Å	1.46Å
O14	C6	sing	1.43Å	1.42Å
C6	C5	sing	1.53Å	1.54Å
C5	C4	sing	1.53Å	1.55Å
C4	N11	sing	1.47Å	1.50Å
C4	C3	sing	1.53Å	1.55Å
N11	C2	sing	1.47Å	1.48Å
N11	C1	sing	1.47Å	1.48Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
C7	H73C	sing	1.09Å	1.10Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C3	H31C	sing	1.09Å	1.10Å
C3	H32C	sing	1.09Å	1.10Å
C3	H33C	sing	1.09Å	1.10Å
C2	H21C	sing	1.09Å	1.10Å
C2	H22C	sing	1.09Å	1.10Å
C2	H23C	sing	1.09Å	1.10Å
C1	H11C	sing	1.09Å	1.10Å
C1	H12C	sing	1.09Å	1.10Å
C1	H13C	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N13	C10	N12	113.6°	108.5°
N13	C10	O14	127.7°	125.7°
C10	N13	C9	104.7°	109.3°
N12	C10	O14	118.6°	125.8°
C10	N12	C8	105.4°	107.0°
C10	N12	C7	128.0°	126.5°
C10	O14	C6	117.3°	117.0°
N13	C9	C8	108.7°	108.3°
N13	C9	H9	125.6°	125.9°
C9	C8	N12	107.6°	106.9°
C8	C9	H9	125.6°	125.8°
C9	C8	H8	126.2°	126.5°
C8	N12	C7	126.7°	126.5°
N12	C8	H8	126.2°	126.5°
N12	C7	H71C	109.5°	109.5°
N12	C7	H72C	109.4°	109.4°
N12	C7	H73C	109.5°	109.5°
O14	C6	C5	108.4°	109.5°
O14	C6	H61C	109.7°	109.5°
O14	C6	H62C	109.7°	109.5°
C6	C5	C4	115.8°	109.4°
C5	C6	H61C	109.7°	109.5°
C5	C6	H62C	109.7°	109.4°
C6	C5	H51C	107.8°	109.5°
C6	C5	H52C	107.9°	109.5°
C5	C4	N11	112.4°	109.5°
C5	C4	C3	111.2°	109.4°
C4	C5	H51C	107.9°	109.5°
C4	C5	H52C	107.9°	109.4°
C5	C4	H4	106.6°	109.4°
N11	C4	C3	112.3°	109.5°
C4	N11	C2	116.3°	111.0°
C4	N11	C1	112.8°	111.0°
N11	C4	H4	107.2°	109.5°
C3	C4	H4	106.7°	109.5°
C4	C3	H31C	109.5°	109.5°
C4	C3	H32C	109.5°	109.5°
C4	C3	H33C	109.5°	109.5°
C2	N11	C1	112.7°	110.9°
N11	C2	H21C	109.5°	109.5°
N11	C2	H22C	109.5°	109.5°
N11	C2	H23C	109.4°	109.4°
N11	C1	H11C	109.5°	109.4°
N11	C1	H12C	109.4°	109.5°
N11	C1	H13C	109.5°	109.5°
H71C	C7	H72C	109.5°	109.5°
H71C	C7	H73C	109.5°	109.5°
H72C	C7	H73C	109.5°	109.5°
H61C	C6	H62C	109.5°	109.5°
H51C	C5	H52C	109.5°	109.5°
H31C	C3	H32C	109.5°	109.4°
H31C	C3	H33C	109.5°	109.5°
H32C	C3	H33C	109.5°	109.4°
H21C	C2	H22C	109.5°	109.5°
H21C	C2	H23C	109.5°	109.5°
H22C	C2	H23C	109.5°	109.5°
H11C	C1	H12C	109.5°	109.4°
H11C	C1	H13C	109.5°	109.4°
H12C	C1	H13C	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N13	C10	N12	O14	179.1°	179.7°
C10	N13	C9	C8	0.5°	0.0°
N13	C10	N12	C8	0.3°	0.0°
N13	C10	N12	C7	178.7°	180.0°
N13	C10	O14	C6	8.1°	0.0°
C10	N13	C9	H9	179.5°	179.9°
N12	C10	N13	C9	0.1°	0.0°
C10	N12	C8	C9	0.6°	0.0°
C10	N12	C8	C7	178.4°	179.9°
N12	C10	O14	C6	170.8°	179.7°
C10	N12	C8	H8	179.4°	180.0°
C10	N12	C7	H71C	180.0°	90.0°
C10	N12	C7	H72C	60.0°	150.0°
C10	N12	C7	H73C	60.0°	30.1°
O14	C10	N13	C9	178.9°	179.8°
O14	C10	N12	C8	179.4°	179.8°
O14	C10	N12	C7	2.2°	0.3°
C10	O14	C6	C5	157.4°	180.0°
C10	O14	C6	H61C	82.8°	60.0°
C10	O14	C6	H62C	37.6°	60.0°
N13	C9	C8	H9	180.0°	180.0°
N13	C9	C8	N12	0.7°	0.0°
N13	C9	C8	H8	179.3°	179.9°
C9	C8	N12	H8	180.0°	179.9°
C9	C8	N12	C7	179.0°	180.0°
N12	C8	C9	H9	179.3°	180.0°
C8	N12	C7	H71C	1.9°	89.9°
C8	N12	C7	H72C	118.1°	30.1°
C8	N12	C7	H73C	121.9°	150.0°
C7	N12	C8	H8	1.0°	0.1°
N12	C7	H71C	H72C	120.0°	119.9°
N12	C7	H71C	H73C	120.0°	120.0°
N12	C7	H72C	H73C	120.0°	119.9°
O14	C6	C5	H61C	119.8°	120.0°
O14	C6	C5	H62C	119.8°	120.0°
O14	C6	C5	C4	74.2°	175.4°
O14	C6	H61C	H62C	120.5°	120.1°
O14	C6	C5	H51C	164.9°	55.3°
O14	C6	C5	H52C	46.7°	64.7°
C6	C5	C4	H51C	120.9°	120.0°
C6	C5	C4	H52C	120.9°	120.0°
C6	C5	C4	N11	54.5°	64.1°
C6	C5	C4	C3	178.6°	175.9°
C5	C6	H61C	H62C	120.5°	120.0°
C6	C5	H51C	H52C	117.1°	120.0°
C6	C5	C4	H4	62.7°	55.9°
C5	C4	N11	C3	126.3°	119.9°
C5	C4	N11	H4	116.8°	120.0°
C5	C4	C3	H4	115.9°	120.0°
C5	C4	N11	C2	64.3°	170.9°
C5	C4	N11	C1	163.2°	65.2°
C4	C5	C6	H61C	45.6°	64.6°
C4	C5	C6	H62C	166.0°	55.3°
C4	C5	H51C	H52C	117.2°	120.0°
C5	C4	C3	H31C	180.0°	180.0°
C5	C4	C3	H32C	60.0°	60.0°
C5	C4	C3	H33C	60.0°	60.0°
N11	C4	C3	H4	117.2°	120.1°
C4	N11	C2	C1	132.5°	123.9°
N11	C4	C5	H51C	175.4°	175.8°
N11	C4	C5	H52C	66.4°	55.8°
N11	C4	C3	H31C	53.1°	60.1°
N11	C4	C3	H32C	173.1°	180.0°
N11	C4	C3	H33C	66.9°	60.0°
C4	N11	C2	H21C	180.0°	66.0°
C4	N11	C2	H22C	60.0°	173.9°
C4	N11	C2	H23C	60.0°	54.0°
C4	N11	C1	H11C	180.0°	60.0°
C4	N11	C1	H12C	60.0°	180.0°
C4	N11	C1	H13C	60.0°	59.9°
C3	C4	N11	C2	62.0°	69.2°
C3	C4	N11	C1	70.5°	54.7°
C3	C4	C5	H51C	57.7°	55.9°
C3	C4	C5	H52C	60.5°	64.1°
C4	C3	H31C	H32C	120.0°	120.0°
C4	C3	H31C	H33C	120.0°	120.1°
C4	C3	H32C	H33C	120.0°	120.1°
C2	N11	C4	H4	178.8°	50.9°
N11	C2	H21C	H22C	120.0°	120.0°
N11	C2	H21C	H23C	120.0°	120.0°
N11	C2	H22C	H23C	120.0°	120.0°
C2	N11	C1	H11C	45.8°	176.1°
C2	N11	C1	H12C	165.8°	56.1°
C2	N11	C1	H13C	74.2°	64.0°
C1	N11	C4	H4	46.4°	174.8°
C1	N11	C2	H21C	47.5°	57.9°
C1	N11	C2	H22C	72.5°	62.1°
C1	N11	C2	H23C	167.5°	177.9°
N11	C1	H11C	H12C	120.0°	120.0°
N11	C1	H11C	H13C	120.0°	120.0°
N11	C1	H12C	H13C	120.0°	120.1°
H9	C9	C8	H8	0.7°	0.1°
H71C	C7	H72C	H73C	120.0°	120.1°
H61C	C6	C5	H51C	75.3°	175.3°
H61C	C6	C5	H52C	166.5°	55.3°
H62C	C6	C5	H51C	45.1°	64.7°
H62C	C6	C5	H52C	73.1°	175.3°
H51C	C5	C4	H4	58.2°	64.1°
H52C	C5	C4	H4	176.4°	175.8°
H4	C4	C3	H31C	64.1°	60.0°
H4	C4	C3	H32C	55.9°	60.0°
H4	C4	C3	H33C	175.9°	180.0°
H31C	C3	H32C	H33C	120.0°	119.9°
H21C	C2	H22C	H23C	120.0°	120.0°
H11C	C1	H12C	H13C	120.0°	119.9°

Release date:	2013-02-15
Definition date:	2012-11-26
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	3ZDH