LJV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C3	sing	1.47Å	1.45Å
N1	C2	sing	1.39Å	1.36Å
C3	C4	sing	1.51Å	1.52Å
C2	N	doub	1.33Å	1.35Å	Aromatic
C2	C13	sing	1.39Å	1.38Å	Aromatic
N	C1	sing	1.32Å	1.34Å	Aromatic
O	C12	doub	1.22Å	1.26Å
C13	C14	doub	1.37Å	1.41Å	Aromatic
C1	C	sing	1.51Å	1.52Å
C1	C15	doub	1.40Å	1.39Å	Aromatic
C4	C12	sing	1.41Å	1.38Å
C4	C5	doub	1.36Å	1.40Å
C14	C15	sing	1.40Å	1.40Å	Aromatic
C15	C16	sing	1.43Å	1.31Å
C12	N2	sing	1.34Å	1.36Å
C16	N3	trip	1.14Å	1.18Å
C5	C6	sing	1.46Å	1.41Å
N2	C11	sing	1.38Å	1.34Å
C6	C11	doub	1.41Å	1.39Å	Aromatic
C6	C7	sing	1.40Å	1.41Å	Aromatic
C11	C10	sing	1.39Å	1.40Å	Aromatic
C7	C8	doub	1.37Å	1.42Å	Aromatic
C10	C9	doub	1.38Å	1.40Å	Aromatic
C8	C9	sing	1.39Å	1.37Å	Aromatic
C8	CL	sing	1.74Å	1.77Å
C9	H1	sing	1.08Å	1.08Å
C10	H2	sing	1.08Å	1.08Å
N2	H3	sing	0.97Å	1.00Å
C7	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
C	H9	sing	1.09Å	1.10Å
C	H10	sing	1.09Å	1.10Å
C	H11	sing	1.09Å	1.10Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N1	C2	122.9°	120.0°
N1	C3	C4	109.3°	109.5°
N1	C3	H6	109.5°	109.5°
N1	C3	H7	109.5°	109.5°
C3	N1	H8	106.0°	120.0°
N1	C2	N	117.0°	119.5°
N1	C2	C13	124.5°	119.5°
C2	N1	H8	106.0°	120.0°
C3	C4	C12	118.4°	119.9°
C3	C4	C5	124.3°	119.9°
C4	C3	H6	109.5°	109.4°
C4	C3	H7	109.5°	109.4°
N	C2	C13	118.1°	121.0°
C2	N	C1	124.5°	121.6°
C2	C13	C14	118.9°	119.4°
C2	C13	H12	120.5°	120.3°
N	C1	C	116.4°	119.8°
N	C1	C15	119.5°	120.5°
O	C12	C4	118.8°	119.2°
O	C12	N2	120.8°	119.2°
C13	C14	C15	121.1°	118.5°
C14	C13	H12	120.6°	120.3°
C13	C14	H13	119.5°	120.8°
C	C1	C15	124.1°	119.7°
C1	C	H9	109.5°	109.5°
C1	C	H10	109.5°	109.5°
C1	C	H11	109.5°	109.4°
C1	C15	C14	117.8°	119.0°
C1	C15	C16	123.2°	120.5°
C12	C4	C5	117.3°	120.2°
C4	C12	N2	120.5°	121.7°
C4	C5	C6	121.4°	118.6°
C4	C5	H5	119.3°	120.7°
C14	C15	C16	119.0°	120.5°
C15	C14	H13	119.4°	120.7°
C15	C16	N3	176.4°	180.0°
C12	N2	C11	123.3°	121.0°
C12	N2	H3	118.3°	119.6°
C5	C6	C11	118.7°	119.0°
C5	C6	C7	122.5°	121.2°
C6	C5	H5	119.3°	120.7°
N2	C11	C6	118.8°	119.6°
N2	C11	C10	120.3°	121.0°
C11	N2	H3	118.4°	119.5°
C11	C6	C7	118.8°	119.8°
C6	C11	C10	120.9°	119.4°
C6	C7	C8	119.0°	119.7°
C6	C7	H4	120.5°	120.2°
C11	C10	C9	121.0°	119.8°
C11	C10	H2	119.5°	120.1°
C7	C8	C9	122.3°	120.5°
C7	C8	CL	120.8°	119.7°
C8	C7	H4	120.5°	120.1°
C10	C9	C8	118.0°	120.7°
C10	C9	H1	121.0°	119.7°
C9	C10	H2	119.5°	120.1°
C9	C8	CL	116.9°	119.7°
C8	C9	H1	121.0°	119.6°
H6	C3	H7	109.5°	109.5°
H9	C	H10	109.4°	109.5°
H9	C	H11	109.4°	109.5°
H10	C	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C3	N1	C2	H8	121.8°	179.9°
N1	C3	C4	H6	120.0°	120.0°
N1	C3	C4	H7	119.9°	120.0°
C3	N1	C2	N	161.0°	180.0°
C3	N1	C2	C13	12.0°	0.3°
N1	C3	C4	C12	157.7°	85.0°
N1	C3	C4	C5	23.4°	95.0°
N1	C3	H6	H7	120.0°	120.1°
C2	N1	C3	C4	58.7°	180.0°
N1	C2	N	C13	173.5°	179.7°
N1	C2	N	C1	177.3°	180.0°
N1	C2	C13	C14	176.2°	180.0°
C2	N1	C3	H6	61.3°	60.1°
C2	N1	C3	H7	178.6°	60.0°
N1	C2	C13	H12	3.9°	0.0°
C3	C4	C12	O	0.5°	0.1°
C3	C4	C12	C5	179.0°	180.0°
C3	C4	C12	N2	179.3°	180.0°
C3	C4	C5	C6	179.4°	179.9°
C3	C4	C5	H5	0.7°	0.1°
C4	C3	H6	H7	120.1°	120.0°
C4	C3	N1	H8	63.2°	0.1°
N	C2	C13	C14	3.2°	0.3°
C2	N	C1	C	178.3°	180.0°
C2	N	C1	C15	2.0°	0.1°
N	C2	N1	H8	39.1°	0.1°
N	C2	C13	H12	176.8°	179.7°
C13	C2	N	C1	3.9°	0.3°
C2	C13	C14	H12	180.0°	180.0°
C2	C13	C14	C15	0.9°	0.0°
C13	C2	N1	H8	133.8°	179.8°
C2	C13	C14	H13	179.0°	180.0°
N	C1	C	C15	179.7°	179.9°
N	C1	C15	C14	0.5°	0.2°
N	C1	C15	C16	179.7°	179.9°
N	C1	C	H9	0.0°	89.9°
N	C1	C	H10	120.0°	150.0°
N	C1	C	H11	120.0°	30.1°
O	C12	C4	N2	178.7°	179.9°
O	C12	C4	C5	178.4°	179.9°
O	C12	N2	C11	178.6°	180.0°
O	C12	N2	H3	1.4°	0.1°
C13	C14	C15	C1	1.0°	0.2°
C13	C14	C15	H13	180.0°	179.9°
C13	C14	C15	C16	179.2°	180.0°
C	C1	C15	C14	179.2°	179.7°
C	C1	C15	C16	0.6°	0.1°
C1	C	H9	H10	120.0°	120.1°
C1	C	H9	H11	120.0°	120.0°
C1	C	H10	H11	120.0°	119.9°
C1	C15	C14	C16	179.8°	179.7°
C1	C15	C16	N3	106.9°	93.9°
C15	C1	C	H9	179.7°	90.0°
C15	C1	C	H10	60.3°	30.1°
C15	C1	C	H11	59.7°	150.0°
C1	C15	C14	H13	179.1°	179.7°
C12	C4	C5	C6	0.5°	0.1°
C4	C12	N2	C11	0.1°	0.1°
C4	C12	N2	H3	179.9°	180.0°
C12	C4	C5	H5	179.6°	179.9°
C12	C4	C3	H6	37.7°	35.0°
C12	C4	C3	H7	82.4°	155.0°
C5	C4	C12	N2	0.3°	0.0°
C4	C5	C6	H5	180.0°	179.8°
C4	C5	C6	C11	0.4°	0.1°
C4	C5	C6	C7	178.8°	179.7°
C5	C4	C3	H6	143.4°	145.1°
C5	C4	C3	H7	96.5°	25.0°
C14	C15	C16	N3	73.3°	86.4°
C15	C14	C13	H12	179.1°	180.0°
C16	C15	C14	H13	0.7°	0.0°
C12	N2	C11	H3	180.0°	179.9°
C12	N2	C11	C6	0.0°	0.1°
C12	N2	C11	C10	179.1°	179.9°
C5	C6	C11	N2	0.2°	0.0°
C5	C6	C11	C7	179.2°	179.8°
C5	C6	C11	C10	179.3°	180.0°
C5	C6	C7	C8	179.1°	179.7°
C5	C6	C7	H4	0.9°	0.2°
N2	C11	C6	C10	179.1°	180.0°
N2	C11	C6	C7	179.1°	179.8°
N2	C11	C10	C9	179.2°	179.9°
N2	C11	C10	H2	0.8°	0.1°
C11	C6	C7	C8	0.1°	0.5°
C6	C11	C10	C9	0.1°	0.0°
C6	C11	C10	H2	179.9°	179.9°
C6	C11	N2	H3	180.0°	180.0°
C11	C6	C7	H4	179.9°	180.0°
C11	C6	C5	H5	179.6°	179.9°
C7	C6	C11	C10	0.0°	0.2°
C6	C7	C8	H4	180.0°	179.6°
C6	C7	C8	C9	0.4°	0.5°
C6	C7	C8	CL	178.4°	179.8°
C7	C6	C5	H5	1.1°	0.1°
C11	C10	C9	H2	180.0°	179.9°
C11	C10	C9	C8	0.4°	0.0°
C11	C10	C9	H1	179.6°	180.0°
C10	C11	N2	H3	0.9°	0.0°
C7	C8	C9	C10	0.6°	0.3°
C7	C8	C9	CL	178.9°	179.7°
C7	C8	C9	H1	179.4°	179.7°
C10	C9	C8	H1	180.0°	180.0°
C10	C9	C8	CL	178.3°	179.9°
C8	C9	C10	H2	179.6°	179.9°
C9	C8	C7	H4	179.5°	180.0°
CL	C8	C9	H1	1.7°	0.0°
CL	C8	C7	H4	1.6°	0.3°
H1	C9	C10	H2	0.4°	0.1°
H6	C3	N1	H8	176.9°	120.0°
H7	C3	N1	H8	56.8°	119.9°
H9	C	H10	H11	119.9°	120.0°
H12	C13	C14	H13	1.0°	0.0°

Release date:	2019-06-26
Definition date:	2019-02-27
Last modified:	2019-06-21
Release status:	REL
Processing site:	RCSB
Derived from:	6O2Z