9RB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.47Å	1.49Å
N4	N	sing	1.40Å	1.41Å	Aromatic
N4	C12	doub	1.30Å	1.35Å	Aromatic
N	C1	sing	1.35Å	1.34Å	Aromatic
C12	C14	sing	1.51Å	1.49Å
C12	C2	sing	1.41Å	1.48Å	Aromatic
C1	C13	sing	1.51Å	1.51Å
C1	C2	doub	1.38Å	1.49Å	Aromatic
C2	N1	sing	1.36Å	1.39Å
N1	N2	doub	1.29Å	1.26Å
N2	C3	sing	1.37Å	1.41Å
C3	C11	doub	1.40Å	1.40Å	Aromatic
C3	C4	sing	1.40Å	1.38Å	Aromatic
C11	C10	sing	1.36Å	1.41Å	Aromatic
C4	C5	doub	1.37Å	1.39Å	Aromatic
C10	C6	doub	1.40Å	1.41Å	Aromatic
C5	C6	sing	1.40Å	1.39Å	Aromatic
C6	C7	sing	1.47Å	1.49Å
C7	C8	doub	1.35Å	1.33Å
C8	C9	sing	1.46Å	1.49Å
C9	O	doub	1.22Å	1.22Å
C9	N3	sing	1.35Å	1.31Å
N3	O1	sing	1.42Å	1.40Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C10	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.09Å	1.10Å
C13	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C14	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
N3	H13	sing	0.97Å	1.00Å
O1	H14	sing	0.97Å	0.95Å
C	H15	sing	1.09Å	1.10Å
C	H16	sing	1.09Å	1.10Å
C	H17	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	N4	113.3°	125.8°
C	N	C1	132.1°	125.7°
N	C	H15	109.5°	109.5°
N	C	H16	109.5°	109.5°
N	C	H17	109.5°	109.5°
N	N4	C12	109.2°	109.0°
N4	N	C1	114.5°	108.5°
N4	C12	C14	126.5°	126.0°
N4	C12	C2	105.5°	108.1°
N	C1	C13	124.2°	126.3°
N	C1	C2	102.4°	107.3°
C14	C12	C2	128.0°	126.0°
C12	C14	H10	109.5°	109.5°
C12	C14	H11	109.5°	109.4°
C12	C14	H12	109.5°	109.5°
C12	C2	C1	108.3°	107.2°
C12	C2	N1	122.8°	126.4°
C13	C1	C2	133.4°	126.3°
C1	C13	H7	109.5°	109.5°
C1	C13	H8	109.5°	109.5°
C1	C13	H9	109.5°	109.5°
C1	C2	N1	128.8°	126.4°
C2	N1	N2	120.7°	120.0°
N1	N2	C3	126.2°	120.1°
N2	C3	C11	123.8°	120.0°
N2	C3	C4	118.0°	119.9°
C11	C3	C4	118.2°	120.0°
C3	C11	C10	120.7°	120.0°
C3	C11	H6	119.6°	120.0°
C3	C4	C5	121.3°	120.0°
C3	C4	H1	119.4°	120.0°
C11	C10	C6	120.3°	120.0°
C11	C10	H5	119.9°	120.0°
C10	C11	H6	119.7°	120.0°
C4	C5	C6	121.4°	120.0°
C5	C4	H1	119.4°	120.0°
C4	C5	H2	119.3°	120.0°
C10	C6	C5	118.1°	120.0°
C10	C6	C7	126.5°	120.0°
C6	C10	H5	119.9°	120.0°
C5	C6	C7	115.4°	120.0°
C6	C5	H2	119.3°	120.0°
C6	C7	C8	123.6°	120.0°
C6	C7	H3	118.2°	120.0°
C7	C8	C9	123.4°	120.0°
C8	C7	H3	118.2°	120.0°
C7	C8	H4	118.3°	120.0°
C8	C9	O	120.0°	120.0°
C8	C9	N3	127.0°	120.0°
C9	C8	H4	118.3°	120.0°
O	C9	N3	112.4°	120.0°
C9	N3	O1	112.1°	120.0°
C9	N3	H13	124.0°	120.0°
O1	N3	H13	123.9°	120.0°
N3	O1	H14	109.5°	114.0°
H7	C13	H8	109.5°	109.4°
H7	C13	H9	109.4°	109.5°
H8	C13	H9	109.5°	109.5°
H10	C14	H11	109.5°	109.5°
H10	C14	H12	109.5°	109.5°
H11	C14	H12	109.5°	109.5°
H15	C	H16	109.5°	109.5°
H15	C	H17	109.5°	109.5°
H16	C	H17	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	N4	C1	179.8°	179.5°
C	N	N4	C12	179.8°	180.0°
C	N	C1	C13	0.7°	0.4°
C	N	C1	C2	179.8°	180.0°
N	C	H15	H16	120.0°	120.0°
N	C	H15	H17	120.0°	120.0°
N	C	H16	H17	120.0°	120.0°
N	N4	C12	C14	179.3°	179.8°
N	N4	C12	C2	0.0°	0.3°
N4	N	C1	C13	179.5°	179.9°
N4	N	C1	C2	0.5°	0.5°
N4	N	C	H15	0.0°	89.9°
N4	N	C	H16	120.0°	150.1°
N4	N	C	H17	120.0°	30.1°
C12	N4	N	C1	0.4°	0.5°
N4	C12	C14	C2	179.2°	179.9°
N4	C12	C2	C1	0.2°	0.0°
N4	C12	C2	N1	178.8°	180.0°
N4	C12	C14	H10	0.0°	89.9°
N4	C12	C14	H11	120.0°	30.1°
N4	C12	C14	H12	120.0°	150.0°
N	C1	C2	C12	0.4°	0.3°
N	C1	C13	C2	178.7°	179.6°
N	C1	C2	N1	178.9°	179.7°
N	C1	C13	H7	89.5°	89.6°
N	C1	C13	H8	150.5°	30.4°
N	C1	C13	H9	30.5°	150.4°
C1	N	C	H15	179.8°	89.4°
C1	N	C	H16	60.2°	30.6°
C1	N	C	H17	59.8°	150.5°
C14	C12	C2	C1	179.6°	179.9°
C14	C12	C2	N1	1.8°	0.1°
C12	C14	H10	H11	120.0°	119.9°
C12	C14	H10	H12	120.0°	120.0°
C12	C14	H11	H12	120.0°	119.9°
C12	C2	C1	C13	179.3°	180.0°
C12	C2	C1	N1	178.5°	180.0°
C12	C2	N1	N2	21.6°	0.0°
C2	C12	C14	H10	179.2°	90.0°
C2	C12	C14	H11	60.7°	150.0°
C2	C12	C14	H12	59.2°	30.1°
C13	C1	C2	N1	2.2°	0.1°
C1	C13	H7	H8	120.0°	120.0°
C1	C13	H7	H9	120.0°	120.0°
C1	C13	H8	H9	120.0°	120.0°
C1	C2	N1	N2	156.6°	180.0°
C2	C1	C13	H7	89.2°	90.0°
C2	C1	C13	H8	30.8°	150.1°
C2	C1	C13	H9	150.8°	30.1°
C2	N1	N2	C3	179.0°	180.0°
N1	N2	C3	C11	125.3°	180.0°
N1	N2	C3	C4	56.8°	0.2°
N2	C3	C11	C4	178.0°	179.8°
N2	C3	C11	C10	179.6°	179.8°
N2	C3	C4	C5	179.4°	179.8°
N2	C3	C4	H1	0.6°	0.2°
N2	C3	C11	H6	0.4°	0.2°
C3	C11	C10	H6	180.0°	180.0°
C11	C3	C4	C5	1.3°	0.0°
C3	C11	C10	C6	1.1°	0.0°
C11	C3	C4	H1	178.7°	180.0°
C3	C11	C10	H5	178.9°	180.0°
C4	C3	C11	C10	1.6°	0.0°
C3	C4	C5	H1	180.0°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C5	H2	179.6°	179.9°
C4	C3	C11	H6	178.4°	180.0°
C11	C10	C6	H5	180.0°	180.0°
C11	C10	C6	C5	0.3°	0.0°
C11	C10	C6	C7	178.4°	180.0°
C4	C5	C6	C10	0.1°	0.0°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	C7	178.3°	180.0°
C10	C6	C5	C7	178.4°	180.0°
C10	C6	C7	C8	11.8°	0.0°
C10	C6	C5	H2	179.9°	179.9°
C10	C6	C7	H3	168.2°	180.0°
C6	C10	C11	H6	178.9°	180.0°
C5	C6	C7	C8	166.4°	180.0°
C6	C5	C4	H1	179.6°	180.0°
C5	C6	C7	H3	13.5°	0.0°
C5	C6	C10	H5	179.7°	180.0°
C6	C7	C8	H3	180.0°	180.0°
C6	C7	C8	C9	179.0°	180.0°
C7	C6	C5	H2	1.7°	0.1°
C6	C7	C8	H4	1.0°	0.0°
C7	C6	C10	H5	1.6°	0.0°
C7	C8	C9	H4	180.0°	179.9°
C7	C8	C9	O	173.1°	0.0°
C7	C8	C9	N3	2.5°	180.0°
C8	C9	O	N3	171.9°	180.0°
C8	C9	N3	O1	155.6°	180.0°
C9	C8	C7	H3	1.0°	0.0°
C8	C9	N3	H13	24.3°	0.0°
O	C9	N3	O1	15.6°	0.0°
O	C9	C8	H4	6.9°	180.0°
O	C9	N3	H13	164.5°	180.0°
C9	N3	O1	H13	180.0°	180.0°
N3	C9	C8	H4	177.5°	0.1°
C9	N3	O1	H14	8.3°	179.9°
H1	C4	C5	H2	0.4°	0.1°
H3	C7	C8	H4	179.0°	179.9°
H5	C10	C11	H6	1.1°	0.0°
H7	C13	H8	H9	119.9°	119.9°
H10	C14	H11	H12	120.0°	120.1°
H13	N3	O1	H14	171.7°	0.1°
H15	C	H16	H17	120.0°	120.0°

Release date:	2016-11-23
Definition date:	2016-03-23
Last modified:	2016-11-18
Release status:	REL
Processing site:	EBI
Derived from:	5LI3