4G0

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	N	sing	1.46Å	1.47Å
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.39Å	1.40Å	Aromatic
C4	C5	sing	1.38Å	1.40Å	Aromatic
N	C2	sing	1.40Å	1.40Å
N	C1	sing	1.46Å	1.47Å
C2	C14	doub	1.39Å	1.41Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C14	C6	sing	1.38Å	1.39Å	Aromatic
C6	C7	sing	1.51Å	1.52Å
C7	N1	sing	1.47Å	1.46Å
N1	C8	sing	1.38Å	1.38Å
C9	C8	doub	1.39Å	1.43Å	Aromatic
C9	C10	sing	1.37Å	1.38Å	Aromatic
C8	N2	sing	1.33Å	1.39Å	Aromatic
C10	C11	doub	1.40Å	1.40Å	Aromatic
N2	C12	doub	1.32Å	1.34Å	Aromatic
C11	C12	sing	1.40Å	1.40Å	Aromatic
C11	C13	sing	1.48Å	1.47Å
C13	O	doub	1.22Å	1.23Å
C13	N3	sing	1.35Å	1.40Å
C4	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
C5	H3	sing	1.08Å	1.08Å
C3	H4	sing	1.08Å	1.08Å
C9	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C	H8	sing	1.09Å	1.10Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C1	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
N3	H16	sing	0.97Å	1.00Å
N3	H17	sing	0.97Å	1.00Å
N1	H18	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	N	C2	122.6°	120.0°
C	N	C1	114.3°	120.0°
N	C	H8	109.5°	109.5°
N	C	H9	109.5°	109.5°
N	C	H10	109.5°	109.5°
C4	C3	C2	120.0°	119.9°
C3	C4	C5	120.7°	120.1°
C3	C4	H1	119.7°	120.0°
C4	C3	H4	120.0°	120.0°
C3	C2	N	119.9°	120.1°
C3	C2	C14	119.6°	119.8°
C2	C3	H4	120.0°	120.0°
C4	C5	C6	119.5°	120.1°
C5	C4	H1	119.7°	119.9°
C4	C5	H3	120.2°	120.0°
C2	N	C1	123.1°	120.0°
N	C2	C14	120.5°	120.1°
N	C1	H11	109.5°	109.5°
N	C1	H12	109.5°	109.5°
N	C1	H13	109.5°	109.5°
C2	C14	C6	119.6°	119.9°
C2	C14	H6	120.2°	120.0°
C5	C6	C14	120.6°	120.1°
C5	C6	C7	121.4°	120.0°
C6	C5	H3	120.2°	119.9°
C14	C6	C7	118.1°	119.9°
C6	C14	H6	120.2°	120.1°
C6	C7	N1	108.4°	109.5°
C6	C7	H14	109.8°	109.4°
C6	C7	H15	109.7°	109.5°
C7	N1	C8	121.0°	120.0°
N1	C7	H14	109.8°	109.5°
N1	C7	H15	109.8°	109.5°
C7	N1	H18	106.5°	120.0°
N1	C8	C9	124.1°	119.5°
N1	C8	N2	113.5°	119.6°
C8	N1	H18	106.5°	120.0°
C8	C9	C10	118.5°	119.4°
C9	C8	N2	122.1°	120.9°
C8	C9	H5	120.7°	120.3°
C9	C10	C11	119.7°	118.5°
C9	C10	H2	120.2°	120.8°
C10	C9	H5	120.7°	120.3°
C8	N2	C12	116.7°	121.7°
C10	C11	C12	118.3°	119.0°
C10	C11	C13	120.0°	120.5°
C11	C10	H2	120.1°	120.7°
N2	C12	C11	124.6°	120.5°
N2	C12	H7	117.7°	119.7°
C12	C11	C13	121.7°	120.5°
C11	C12	H7	117.7°	119.8°
C11	C13	O	122.7°	120.0°
C11	C13	N3	117.2°	120.0°
O	C13	N3	120.1°	120.0°
C13	N3	H16	120.0°	120.1°
C13	N3	H17	120.0°	120.0°
H8	C	H9	109.5°	109.5°
H8	C	H10	109.5°	109.5°
H9	C	H10	109.5°	109.5°
H11	C1	H12	109.5°	109.4°
H11	C1	H13	109.5°	109.4°
H12	C1	H13	109.5°	109.4°
H14	C7	H15	109.4°	109.5°
H16	N3	H17	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	N	C2	C3	0.2°	0.1°
C	N	C2	C1	178.9°	180.0°
C	N	C2	C14	179.4°	179.5°
N	C	H8	H9	120.0°	120.0°
N	C	H8	H10	120.0°	120.0°
N	C	H9	H10	120.0°	120.0°
C	N	C1	H11	180.0°	90.0°
C	N	C1	H12	60.0°	150.0°
C	N	C1	H13	60.0°	30.0°
C4	C3	C2	H4	180.0°	180.0°
C3	C4	C5	H1	180.0°	179.8°
C4	C3	C2	N	179.6°	179.9°
C4	C3	C2	C14	0.0°	0.5°
C3	C4	C5	C6	0.2°	0.3°
C3	C4	C5	H3	179.8°	179.7°
C2	C3	C4	C5	0.0°	0.0°
C3	C2	N	C14	179.6°	179.6°
C3	C2	N	C1	179.1°	179.9°
C3	C2	C14	C6	0.1°	0.7°
C2	C3	C4	H1	180.0°	179.8°
C3	C2	C14	H6	179.9°	179.7°
C4	C5	C6	H3	180.0°	180.0°
C4	C5	C6	C14	0.4°	0.1°
C4	C5	C6	C7	178.2°	180.0°
C5	C4	C3	H4	180.0°	180.0°
N	C2	C14	C6	179.7°	179.7°
N	C2	C3	H4	0.4°	0.1°
N	C2	C14	H6	0.3°	0.1°
C2	N	C	H8	180.0°	90.0°
C2	N	C	H9	60.0°	150.0°
C2	N	C	H10	60.0°	30.1°
C2	N	C1	H11	1.1°	90.0°
C2	N	C1	H12	118.9°	30.0°
C2	N	C1	H13	121.1°	150.0°
C1	N	C2	C14	0.6°	0.5°
C1	N	C	H8	1.1°	90.0°
C1	N	C	H9	118.9°	30.0°
C1	N	C	H10	121.1°	150.0°
N	C1	H11	H12	120.0°	120.0°
N	C1	H11	H13	120.0°	120.1°
N	C1	H12	H13	120.0°	120.1°
C2	C14	C6	C5	0.3°	0.4°
C2	C14	C6	H6	180.0°	179.6°
C2	C14	C6	C7	178.3°	179.5°
C14	C2	C3	H4	179.9°	179.5°
C5	C6	C14	C7	178.6°	179.9°
C5	C6	C7	N1	120.1°	90.0°
C6	C5	C4	H1	179.8°	179.9°
C5	C6	C14	H6	179.7°	180.0°
C5	C6	C7	H14	0.3°	150.0°
C5	C6	C7	H15	120.0°	30.0°
C14	C6	C7	N1	58.5°	89.9°
C14	C6	C5	H3	179.6°	180.0°
C14	C6	C7	H14	178.3°	30.0°
C14	C6	C7	H15	61.4°	150.0°
C6	C7	N1	H14	119.8°	120.0°
C6	C7	N1	H15	119.8°	120.0°
C6	C7	N1	C8	80.0°	180.0°
C7	C6	C5	H3	1.8°	0.0°
C7	C6	C14	H6	1.7°	0.1°
C6	C7	H14	H15	120.5°	120.0°
C6	C7	N1	H18	158.4°	0.1°
C7	N1	C8	H18	121.6°	179.9°
C7	N1	C8	C9	6.3°	0.0°
C7	N1	C8	N2	167.6°	179.9°
N1	C7	H14	H15	120.5°	120.0°
N1	C8	C9	N2	173.4°	179.9°
N1	C8	C9	C10	173.2°	180.0°
N1	C8	N2	C12	173.4°	179.7°
N1	C8	C9	H5	6.8°	0.0°
C8	N1	C7	H14	39.8°	60.1°
C8	N1	C7	H15	160.2°	60.0°
C8	C9	C10	H5	180.0°	180.0°
C8	C9	C10	C11	0.3°	0.0°
C9	C8	N2	C12	0.6°	0.2°
C8	C9	C10	H2	179.7°	179.7°
C9	C8	N1	H18	115.2°	179.9°
C10	C9	C8	N2	0.2°	0.0°
C9	C10	C11	H2	180.0°	179.7°
C9	C10	C11	C12	0.5°	0.3°
C9	C10	C11	C13	179.9°	179.7°
C8	N2	C12	C11	0.4°	0.6°
N2	C8	C9	H5	179.8°	180.0°
C8	N2	C12	H7	179.6°	180.0°
N2	C8	N1	H18	70.9°	0.0°
C10	C11	C12	N2	0.1°	0.6°
C10	C11	C12	C13	179.6°	180.0°
C10	C11	C13	O	22.2°	0.0°
C10	C11	C13	N3	159.0°	180.0°
C11	C10	C9	H5	179.7°	180.0°
C10	C11	C12	H7	179.9°	180.0°
N2	C12	C11	H7	180.0°	179.4°
N2	C12	C11	C13	179.7°	179.4°
C12	C11	C13	O	157.4°	180.0°
C12	C11	C13	N3	21.4°	0.0°
C12	C11	C10	H2	179.5°	180.0°
C11	C13	O	N3	178.8°	180.0°
C13	C11	C10	H2	0.1°	0.0°
C13	C11	C12	H7	0.3°	0.0°
C11	C13	N3	H16	178.8°	0.0°
C11	C13	N3	H17	1.2°	180.0°
O	C13	N3	H16	0.0°	179.9°
O	C13	N3	H17	180.0°	0.0°
C13	N3	H16	H17	180.0°	179.9°
H1	C4	C5	H3	0.2°	0.0°
H1	C4	C3	H4	0.0°	0.2°
H2	C10	C9	H5	0.4°	0.3°
H8	C	H9	H10	120.0°	120.0°
H11	C1	H12	H13	120.0°	119.9°
H14	C7	N1	H18	81.8°	120.0°
H15	C7	N1	H18	38.6°	120.0°

Release date:	2016-03-16
Definition date:	2015-03-17
Last modified:	2016-03-11
Release status:	REL
Processing site:	RCSB
Derived from:	4YQ5